diff --git a/11_Si_100_surface_reconstruction/reference_out/si100.2_slab_relax.out b/11_Si_100_surface_reconstruction/reference_out/si100.2_slab_relax.out new file mode 100644 index 0000000..305e21c --- /dev/null +++ b/11_Si_100_surface_reconstruction/reference_out/si100.2_slab_relax.out @@ -0,0 +1,27023 @@ + + Program PWSCF v.6.1 (svn rev. 13369) starts on 12Jul2019 at 22:15:28 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 12 processors + R & G space division: proc/nbgrp/npool/nimage = 12 + Reading input from si100.2_slab_relax.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 338 338 92 34647 34647 4920 + Max 340 340 93 34651 34651 4927 + Sum 4067 4067 1111 415795 415795 59085 + + + + bravais-lattice index = 8 + lattice parameter (alat) = 29.2337 a.u. + unit-cell volume = 18737.6348 (a.u.)^3 + number of atoms/cell = 56 + number of atomic types = 2 + number of electrons = 176.00 + number of Kohn-Sham states= 106 + kinetic-energy cutoff = 30.0000 Ry + charge density cutoff = 120.0000 Ry + convergence threshold = 1.0E-07 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation = PBE ( 1 4 3 4 0 0) + nstep = 200 + + + celldm(1)= 29.233748 celldm(2)= 0.500000 celldm(3)= 1.500000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 1.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 0.500000 0.000000 ) + a(3) = ( 0.000000 0.000000 1.500000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.000000 0.000000 0.000000 ) + b(2) = ( 0.000000 2.000000 0.000000 ) + b(3) = ( 0.000000 0.000000 0.666667 ) + + + PseudoPot. # 1 for Si read from file: + /home/anonymous/download/SSSP_precision_pseudos/Si.pbe-n-rrkjus_psl.1.0.0.UPF + MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 + Pseudo is Ultrasoft + core correction, Zval = 4.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Using radial grid of 1141 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + PseudoPot. # 2 for H read from file: + /home/anonymous/download/SSSP_precision_pseudos/H_ONCV_PBE-1.0.oncvpsp.upf + MD5 check sum: 1790becc920ee074925cf490c71280fe + Pseudo is Norm-conserving, Zval = 1.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1166 points, 2 beta functions with: + l(1) = 0 + l(2) = 0 + + atomic species valence mass pseudopotential + Si 4.00 28.08550 Si( 1.00) + H 1.00 1.00784 H ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 H tau( 1) = ( 0.0000000 -0.0675500 -0.0675500 ) + 2 H tau( 2) = ( 0.0000000 0.0675500 -0.0675500 ) + 3 H tau( 3) = ( 0.2500000 -0.0675500 -0.0675500 ) + 4 H tau( 4) = ( 0.2500000 0.0675500 -0.0675500 ) + 5 H tau( 5) = ( 0.2500000 0.1824500 -0.0675500 ) + 6 H tau( 6) = ( 0.2500000 0.3175500 -0.0675500 ) + 7 H tau( 7) = ( 0.5000000 0.1824500 -0.0675500 ) + 8 H tau( 8) = ( 0.5000000 0.3175500 -0.0675500 ) + 9 H tau( 9) = ( 0.7500000 0.1824500 -0.0675500 ) + 10 H tau( 10) = ( 0.7500000 0.3175500 -0.0675500 ) + 11 H tau( 11) = ( 0.0000000 0.1824500 -0.0675500 ) + 12 H tau( 12) = ( 0.0000000 0.3175500 -0.0675500 ) + 13 H tau( 13) = ( 0.5000000 -0.0675500 -0.0675500 ) + 14 H tau( 14) = ( 0.5000000 0.0675500 -0.0675500 ) + 15 H tau( 15) = ( 0.7500000 -0.0675500 -0.0675500 ) + 16 H tau( 16) = ( 0.7500000 0.0675500 -0.0675500 ) + 17 Si tau( 17) = ( 0.0000000 0.0000000 0.0000000 ) + 18 Si tau( 18) = ( 0.2500000 0.0000000 0.0000000 ) + 19 Si tau( 19) = ( 0.0000000 0.2500000 0.0000000 ) + 20 Si tau( 20) = ( 0.2500000 0.2500000 0.0000000 ) + 21 Si tau( 21) = ( 0.5000000 0.0000000 0.0000000 ) + 22 Si tau( 22) = ( 0.7500000 0.0000000 0.0000000 ) + 23 Si tau( 23) = ( 0.5000000 0.2500000 0.0000000 ) + 24 Si tau( 24) = ( 0.7500000 0.2500000 0.0000000 ) + 25 Si tau( 25) = ( 0.1250000 0.0000000 0.0883883 ) + 26 Si tau( 26) = ( 0.3750000 0.0000000 0.0883883 ) + 27 Si tau( 27) = ( 0.1250000 0.2500000 0.0883883 ) + 28 Si tau( 28) = ( 0.3750000 0.2500000 0.0883883 ) + 29 Si tau( 29) = ( 0.6250000 0.0000000 0.0883883 ) + 30 Si tau( 30) = ( 0.8750000 0.0000000 0.0883883 ) + 31 Si tau( 31) = ( 0.6250000 0.2500000 0.0883883 ) + 32 Si tau( 32) = ( 0.8750000 0.2500000 0.0883883 ) + 33 Si tau( 33) = ( 0.6250000 0.3750000 0.1767767 ) + 34 Si tau( 34) = ( 0.1250000 0.1250000 0.1767767 ) + 35 Si tau( 35) = ( 0.3750000 0.1250000 0.1767767 ) + 36 Si tau( 36) = ( 0.3750000 0.3750000 0.1767767 ) + 37 Si tau( 37) = ( 0.8750000 0.1250000 0.1767767 ) + 38 Si tau( 38) = ( 0.8750000 0.3750000 0.1767767 ) + 39 Si tau( 39) = ( 0.1250000 0.3750000 0.1767767 ) + 40 Si tau( 40) = ( 0.6250000 0.1250000 0.1767767 ) + 41 Si tau( 41) = ( 0.7500000 0.3750000 0.2651650 ) + 42 Si tau( 42) = ( 0.2500000 0.1250000 0.2651650 ) + 43 Si tau( 43) = ( 0.5000000 0.1250000 0.2651650 ) + 44 Si tau( 44) = ( 0.5000000 0.3750000 0.2651650 ) + 45 Si tau( 45) = ( 0.0000000 0.1250000 0.2651650 ) + 46 Si tau( 46) = ( 0.0000000 0.3750000 0.2651650 ) + 47 Si tau( 47) = ( 0.2500000 0.3750000 0.2651650 ) + 48 Si tau( 48) = ( 0.7500000 0.1250000 0.2651650 ) + 49 Si tau( 49) = ( 0.0010000 0.0000000 0.3535534 ) + 50 Si tau( 50) = ( 0.2490000 0.0000000 0.3535534 ) + 51 Si tau( 51) = ( 0.0020000 0.2500000 0.3535534 ) + 52 Si tau( 52) = ( 0.2480000 0.2500000 0.3535534 ) + 53 Si tau( 53) = ( 0.5020000 0.0000000 0.3535534 ) + 54 Si tau( 54) = ( 0.7490000 0.0000000 0.3535534 ) + 55 Si tau( 55) = ( 0.5010000 0.2500000 0.3535534 ) + 56 Si tau( 56) = ( 0.7470000 0.2500000 0.3535534 ) + + number of k points= 6 gaussian smearing, width (Ry)= 0.0050 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.5000000 + k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000 + k( 4) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 + k( 5) = ( -0.5000000 0.5000000 0.0000000), wk = 0.5000000 + k( 6) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.2500000 + + Dense grid: 415795 G-vectors FFT dimensions: ( 108, 54, 160) + + Estimated max dynamical RAM per process > 181.52MB + + Estimated total allocated dynamical RAM > 2178.29MB + + Check: negative/imaginary core charge= -0.000002 0.000000 + + Initial potential from superposition of free atoms + Check: negative starting charge= -0.004168 + + starting charge 175.97748, renormalised to 176.00000 + + negative rho (up, down): 4.169E-03 0.000E+00 + Starting wfc are 176 randomized atomic wfcs + + total cpu time spent up to now is 9.7 secs + + per-process dynamical memory: 151.5 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 3.0 + + negative rho (up, down): 2.798E-03 0.000E+00 + + total cpu time spent up to now is 30.8 secs + + total energy = -473.32345751 Ry + Harris-Foulkes estimate = -474.40860002 Ry + estimated scf accuracy < 2.40460493 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.37E-03, avg # of iterations = 5.5 + + negative rho (up, down): 2.861E-03 0.000E+00 + + total cpu time spent up to now is 53.4 secs + + total energy = -469.85184865 Ry + Harris-Foulkes estimate = -475.25246660 Ry + estimated scf accuracy < 25.78529081 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.37E-03, avg # of iterations = 5.5 + + negative rho (up, down): 3.188E-03 0.000E+00 + + total cpu time spent up to now is 77.8 secs + + total energy = -473.28498046 Ry + Harris-Foulkes estimate = -474.47958490 Ry + estimated scf accuracy < 7.85886508 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.37E-03, avg # of iterations = 3.5 + + negative rho (up, down): 3.355E-03 0.000E+00 + + total cpu time spent up to now is 95.1 secs + + total energy = -473.74217800 Ry + Harris-Foulkes estimate = -473.90847233 Ry + estimated scf accuracy < 0.61739144 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.51E-04, avg # of iterations = 7.2 + + negative rho (up, down): 3.429E-03 0.000E+00 + + total cpu time spent up to now is 116.4 secs + + total energy = -473.70986839 Ry + Harris-Foulkes estimate = -474.00989191 Ry + estimated scf accuracy < 2.72157106 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.51E-04, avg # of iterations = 2.8 + + negative rho (up, down): 3.582E-03 0.000E+00 + + total cpu time spent up to now is 131.5 secs + + total energy = -473.80811038 Ry + Harris-Foulkes estimate = -473.83263716 Ry + estimated scf accuracy < 0.17764467 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.01E-04, avg # of iterations = 6.5 + + negative rho (up, down): 3.613E-03 0.000E+00 + + total cpu time spent up to now is 149.9 secs + + total energy = -473.81022877 Ry + Harris-Foulkes estimate = -473.82988515 Ry + estimated scf accuracy < 0.20624962 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.01E-04, avg # of iterations = 1.0 + + negative rho (up, down): 3.664E-03 0.000E+00 + + total cpu time spent up to now is 163.7 secs + + total energy = -473.81369957 Ry + Harris-Foulkes estimate = -473.82672112 Ry + estimated scf accuracy < 0.15189053 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.63E-05, avg # of iterations = 1.0 + + negative rho (up, down): 3.702E-03 0.000E+00 + + total cpu time spent up to now is 177.5 secs + + total energy = -473.81683021 Ry + Harris-Foulkes estimate = -473.81985736 Ry + estimated scf accuracy < 0.02655584 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.51E-05, avg # of iterations = 7.8 + + negative rho (up, down): 3.762E-03 0.000E+00 + + total cpu time spent up to now is 196.2 secs + + total energy = -473.81600181 Ry + Harris-Foulkes estimate = -473.81814107 Ry + estimated scf accuracy < 0.01170426 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 6.65E-06, avg # of iterations = 9.8 + + negative rho (up, down): 3.782E-03 0.000E+00 + + total cpu time spent up to now is 217.3 secs + + total energy = -473.81663492 Ry + Harris-Foulkes estimate = -473.81753538 Ry + estimated scf accuracy < 0.00349012 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.98E-06, avg # of iterations = 5.3 + + negative rho (up, down): 3.780E-03 0.000E+00 + + total cpu time spent up to now is 235.5 secs + + total energy = -473.81704645 Ry + Harris-Foulkes estimate = -473.81734941 Ry + estimated scf accuracy < 0.00118716 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.75E-07, avg # of iterations = 5.5 + + negative rho (up, down): 3.778E-03 0.000E+00 + + total cpu time spent up to now is 253.3 secs + + total energy = -473.81712697 Ry + Harris-Foulkes estimate = -473.81735226 Ry + estimated scf accuracy < 0.00086276 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.90E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.777E-03 0.000E+00 + + total cpu time spent up to now is 268.0 secs + + total energy = -473.81720315 Ry + Harris-Foulkes estimate = -473.81725687 Ry + estimated scf accuracy < 0.00025409 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.44E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 284.7 secs + + total energy = -473.81718849 Ry + Harris-Foulkes estimate = -473.81726757 Ry + estimated scf accuracy < 0.00051465 Ry + + iteration # 16 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.44E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 299.3 secs + + total energy = -473.81721490 Ry + Harris-Foulkes estimate = -473.81725994 Ry + estimated scf accuracy < 0.00053881 Ry + + iteration # 17 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.44E-07, avg # of iterations = 1.0 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 313.1 secs + + total energy = -473.81723219 Ry + Harris-Foulkes estimate = -473.81724079 Ry + estimated scf accuracy < 0.00003036 Ry + + iteration # 18 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.72E-08, avg # of iterations = 2.5 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 328.6 secs + + total energy = -473.81722680 Ry + Harris-Foulkes estimate = -473.81724915 Ry + estimated scf accuracy < 0.00029321 Ry + + iteration # 19 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.72E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 343.2 secs + + total energy = -473.81723709 Ry + Harris-Foulkes estimate = -473.81724037 Ry + estimated scf accuracy < 0.00001860 Ry + + iteration # 20 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.06E-08, avg # of iterations = 1.3 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 357.2 secs + + total energy = -473.81723839 Ry + Harris-Foulkes estimate = -473.81723943 Ry + estimated scf accuracy < 0.00000403 Ry + + iteration # 21 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.29E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 373.1 secs + + total energy = -473.81723889 Ry + Harris-Foulkes estimate = -473.81723908 Ry + estimated scf accuracy < 0.00000065 Ry + + iteration # 22 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.67E-10, avg # of iterations = 2.3 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 388.7 secs + + total energy = -473.81723892 Ry + Harris-Foulkes estimate = -473.81723909 Ry + estimated scf accuracy < 0.00000072 Ry + + iteration # 23 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.67E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 403.3 secs + + total energy = -473.81723900 Ry + Harris-Foulkes estimate = -473.81723903 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 24 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.48E-11, avg # of iterations = 2.3 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 418.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -12.9673 -12.4775 -12.4490 -11.6130 -11.3256 -11.3004 -11.2892 -11.2128 + -11.1961 -10.9457 -10.7920 -10.7793 -10.7705 -10.7402 -10.4225 -9.8611 + -9.8517 -9.7700 -9.5094 -9.3576 -9.2765 -9.1981 -9.0253 -8.7581 + -8.7220 -8.3193 -8.0701 -8.0571 -7.9107 -7.9091 -7.8987 -7.8668 + -7.8048 -7.4060 -7.3887 -7.3769 -7.0626 -6.4334 -6.3985 -6.3984 + -6.2703 -6.2620 -6.2386 -5.5238 -5.1471 -4.9086 -4.8074 -4.7849 + -4.7758 -4.7030 -4.6411 -4.6313 -4.5882 -4.5878 -4.5858 -4.5545 + -4.5195 -4.4748 -4.4657 -4.1448 -4.1187 -4.1135 -4.0851 -4.0702 + -3.9981 -3.9485 -3.8115 -3.7928 -3.3463 -3.2447 -3.1664 -3.1517 + -2.9101 -2.8773 -2.6997 -2.6235 -2.6161 -2.4712 -2.4371 -2.4272 + -2.4262 -2.3103 -2.3047 -2.2961 -2.2432 -2.0411 -2.0031 -1.9546 + -1.9019 -1.8684 -1.1806 -1.0812 -1.0702 -1.0103 -0.4529 -0.3081 + -0.1025 0.1843 0.1930 0.2348 0.2464 0.2674 0.3202 0.3863 + 0.6509 0.7283 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8407 -12.3497 -12.3214 -11.9060 -11.5119 -11.4026 -11.3771 -11.1908 + -11.1052 -11.0885 -11.0370 -10.8109 -10.5539 -10.5370 -10.3176 -10.1494 + -9.8163 -9.7374 -9.7276 -9.6485 -9.6305 -9.0068 -8.8874 -8.8658 + -8.4531 -8.3152 -8.2949 -8.2716 -7.7964 -7.6657 -7.4913 -7.4456 + -7.4318 -7.1569 -7.1120 -7.0966 -7.0048 -6.2067 -6.1975 -5.9586 + -5.9312 -5.9310 -5.8434 -5.5783 -5.3753 -5.1712 -5.0364 -5.0343 + -4.9802 -4.9401 -4.9082 -4.8894 -4.8373 -4.8292 -4.6542 -4.5224 + -4.4501 -4.4374 -4.4337 -4.4046 -4.2447 -4.2409 -4.2236 -4.1994 + -3.8534 -3.7058 -3.6982 -3.6970 -3.6906 -3.6653 -3.5221 -3.5168 + -3.5107 -3.3468 -3.1976 -3.0415 -3.0292 -3.0288 -2.5841 -2.5337 + -2.4714 -2.3695 -2.3353 -2.3217 -2.3059 -1.9807 -1.9632 -1.9153 + -1.8394 -1.7964 -1.2661 -1.1679 -0.9771 -0.9112 -0.2199 0.3055 + 0.3549 0.3743 0.4673 0.6087 0.6358 0.6584 0.8349 0.8487 + 0.9357 1.1103 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.4717 -12.4716 -11.9768 -11.9765 -11.9495 -11.9489 -11.2510 -11.2509 + -10.8203 -10.8191 -10.8042 -10.8026 -10.7919 -10.7916 -10.4151 -10.4149 + -10.0276 -10.0273 -9.3808 -9.3806 -9.3693 -9.3688 -9.3129 -9.3127 + -7.9104 -7.9081 -7.8950 -7.8928 -7.7820 -7.7819 -7.7615 -7.7614 + -7.0230 -7.0230 -6.2726 -6.2655 -6.2582 -6.2517 -6.0428 -6.0424 + -5.8005 -5.8003 -5.2412 -5.2395 -5.2323 -5.2308 -5.1748 -5.1746 + -5.1717 -5.1687 -5.1679 -5.1653 -4.8742 -4.8742 -4.7377 -4.7374 + -4.7349 -4.7339 -4.7152 -4.7144 -4.6220 -4.6214 -4.2872 -4.2868 + -4.0986 -4.0955 -4.0898 -4.0867 -4.0682 -4.0680 -3.5842 -3.5840 + -3.4399 -3.4366 -3.4306 -3.4272 -3.3852 -3.3852 -2.5116 -2.5113 + -2.1501 -2.1376 -2.0981 -2.0966 -2.0883 -2.0836 -2.0549 -2.0436 + -2.0080 -2.0080 -1.1644 -1.1485 -1.0841 -1.0676 0.0814 0.0815 + 0.4982 0.4996 0.7806 0.7810 0.8892 0.8895 0.9739 0.9741 + 1.1163 1.1172 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.8394 -12.8390 -11.8783 -11.8772 -11.5046 -11.5042 -11.1701 -11.1696 + -11.1545 -11.1544 -10.8449 -10.8438 -10.2190 -10.2185 -10.1757 -10.1754 + -10.1141 -10.1128 -9.7685 -9.7683 -8.9467 -8.9460 -8.6674 -8.6667 + -8.4148 -8.4143 -8.3805 -8.3782 -7.9243 -7.9239 -7.8415 -7.8413 + -7.5865 -7.5856 -7.3813 -7.3813 -6.9212 -6.9193 -6.4162 -6.4158 + -6.3279 -6.3273 -5.4066 -5.4055 -5.2046 -5.2036 -5.0924 -5.0922 + -4.9909 -4.9893 -4.6425 -4.6423 -4.4965 -4.4960 -4.4081 -4.4072 + -4.3565 -4.3561 -4.0551 -4.0546 -4.0409 -4.0408 -4.0140 -4.0134 + -3.6380 -3.6369 -3.5444 -3.5433 -3.5001 -3.4999 -3.4562 -3.4561 + -3.2938 -3.2935 -3.0045 -3.0035 -2.5049 -2.5010 -2.4565 -2.4560 + -2.3810 -2.3804 -2.2508 -2.2506 -2.1325 -2.1269 -1.9401 -1.9385 + -1.7933 -1.7920 -1.5580 -1.5571 -0.3804 -0.3735 -0.1545 -0.1531 + -0.0431 -0.0327 0.0167 0.0173 0.4830 0.4831 0.5025 0.5043 + 0.6028 0.6032 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7125 -12.7121 -11.7754 -11.7750 -11.7485 -11.7474 -11.4021 -11.4017 + -10.9112 -10.9108 -10.7799 -10.7791 -10.7231 -10.7219 -10.1023 -10.1017 + -10.0077 -10.0070 -9.6459 -9.6457 -9.2074 -9.2072 -8.9490 -8.9486 + -8.3329 -8.3320 -8.2690 -8.2685 -7.5970 -7.5962 -7.4609 -7.4609 + -7.4464 -7.4448 -7.1130 -7.1128 -6.8568 -6.8548 -5.9848 -5.9842 + -5.8478 -5.8474 -5.4538 -5.4530 -5.4279 -5.4272 -5.2640 -5.2631 + -5.0597 -5.0594 -4.9076 -4.9073 -4.6082 -4.6078 -4.4656 -4.4645 + -4.4148 -4.4144 -4.3313 -4.3312 -4.0986 -4.0978 -4.0581 -4.0572 + -3.9552 -3.9545 -3.6600 -3.6595 -3.6443 -3.6438 -3.5053 -3.5047 + -3.3920 -3.3911 -3.2698 -3.2693 -3.1996 -3.1992 -2.9669 -2.9666 + -2.4116 -2.4075 -2.3670 -2.3661 -2.0830 -2.0777 -1.9448 -1.9441 + -1.7246 -1.7232 -1.4997 -1.4988 -0.1989 -0.1932 -0.1650 -0.1574 + 0.2830 0.2846 0.7627 0.7628 0.8604 0.8606 0.9498 0.9508 + 1.0320 1.0333 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.3427 -12.3427 -12.3424 -12.3421 -11.3690 -11.3687 -11.3677 -11.3672 + -11.1359 -11.1359 -11.1356 -11.1351 -10.3868 -10.3868 -10.3853 -10.3847 + -9.7613 -9.7612 -9.7609 -9.7605 -9.3031 -9.3029 -9.3027 -9.3027 + -7.8535 -7.8534 -7.8533 -7.8528 -7.7861 -7.7858 -7.7840 -7.7837 + -6.8369 -6.8359 -6.8298 -6.8291 -6.0251 -6.0245 -6.0236 -6.0235 + -5.6789 -5.6787 -5.6778 -5.6777 -5.1417 -5.1413 -5.1405 -5.1404 + -5.0759 -5.0758 -5.0726 -5.0726 -4.6988 -4.6987 -4.6984 -4.6980 + -4.6617 -4.6608 -4.6604 -4.6600 -4.4039 -4.4034 -4.4013 -4.4010 + -4.2237 -4.2236 -4.2213 -4.2210 -3.8641 -3.8641 -3.8610 -3.8609 + -3.3265 -3.3265 -3.3251 -3.3247 -3.2278 -3.2276 -3.2269 -3.2268 + -2.1822 -2.1774 -2.1684 -2.1658 -2.0306 -2.0298 -2.0275 -2.0253 + -1.7109 -1.7107 -1.7106 -1.7101 -0.1907 -0.1895 -0.1765 -0.1727 + 0.8774 0.8780 0.8790 0.8790 1.0898 1.0900 1.0908 1.0911 + 1.1544 1.1554 + + the Fermi energy is -1.9071 ev + +! total energy = -473.81723896 Ry + Harris-Foulkes estimate = -473.81723903 Ry + estimated scf accuracy < 0.00000009 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2914.99333490 Ry + hartree contribution = 1488.75999453 Ry + xc contribution = -254.94435511 Ry + ewald contribution = 1207.36471891 Ry + smearing contrib. (-TS) = -0.00426240 Ry + + convergence has been achieved in 24 iterations + + negative rho (up, down): 3.776E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = 0.00027430 -0.02386177 0.00759881 + atom 2 type 2 force = 0.00027436 0.02386170 0.00759882 + atom 3 type 2 force = -0.00025952 -0.02385835 0.00759022 + atom 4 type 2 force = -0.00025955 0.02385826 0.00759027 + atom 5 type 2 force = -0.00022474 -0.02386077 0.00760290 + atom 6 type 2 force = -0.00022474 0.02386071 0.00760283 + atom 7 type 2 force = 0.00022564 -0.02385692 0.00760332 + atom 8 type 2 force = 0.00022573 0.02385699 0.00760336 + atom 9 type 2 force = -0.00021575 -0.02385776 0.00758888 + atom 10 type 2 force = -0.00021568 0.02385780 0.00758897 + atom 11 type 2 force = 0.00022946 -0.02385747 0.00758733 + atom 12 type 2 force = 0.00022948 0.02385744 0.00758739 + atom 13 type 2 force = 0.00027679 -0.02385798 0.00760082 + atom 14 type 2 force = 0.00027675 0.02385798 0.00760081 + atom 15 type 2 force = -0.00024284 -0.02386234 0.00760430 + atom 16 type 2 force = -0.00024284 0.02386235 0.00760433 + atom 17 type 1 force = -0.00070314 -0.00000004 -0.00173252 + atom 18 type 1 force = 0.00068880 -0.00000013 -0.00170727 + atom 19 type 1 force = -0.00056409 -0.00000011 -0.00173413 + atom 20 type 1 force = 0.00054304 0.00000004 -0.00171123 + atom 21 type 1 force = -0.00070083 -0.00000005 -0.00170046 + atom 22 type 1 force = 0.00065843 -0.00000006 -0.00172461 + atom 23 type 1 force = -0.00053950 -0.00000005 -0.00171040 + atom 24 type 1 force = 0.00052781 0.00000011 -0.00171788 + atom 25 type 1 force = -0.00001457 -0.00000029 -0.00958964 + atom 26 type 1 force = 0.00000718 0.00000002 -0.00949140 + atom 27 type 1 force = -0.00001845 0.00000003 -0.00963279 + atom 28 type 1 force = 0.00000433 0.00000014 -0.00949648 + atom 29 type 1 force = 0.00014402 0.00000009 -0.00960789 + atom 30 type 1 force = 0.00007747 -0.00000002 -0.00948934 + atom 31 type 1 force = 0.00002683 0.00000002 -0.00965514 + atom 32 type 1 force = 0.00006878 -0.00000009 -0.00946960 + atom 33 type 1 force = -0.00010051 -0.00020277 -0.00083781 + atom 34 type 1 force = 0.00004313 0.00017123 -0.00090298 + atom 35 type 1 force = 0.00000276 -0.00017201 -0.00133133 + atom 36 type 1 force = 0.00000271 0.00017222 -0.00133150 + atom 37 type 1 force = -0.00009818 -0.00006411 -0.00142674 + atom 38 type 1 force = -0.00009830 0.00006414 -0.00142670 + atom 39 type 1 force = 0.00004318 -0.00017149 -0.00090307 + atom 40 type 1 force = -0.00010049 0.00020283 -0.00083790 + atom 41 type 1 force = 0.00314061 -0.00004605 0.00230316 + atom 42 type 1 force = 0.00285209 -0.00001041 0.00222537 + atom 43 type 1 force = -0.00274942 -0.00003427 0.00226272 + atom 44 type 1 force = -0.00274945 0.00003432 0.00226296 + atom 45 type 1 force = -0.00281516 0.00001204 0.00220599 + atom 46 type 1 force = -0.00281471 -0.00001214 0.00220633 + atom 47 type 1 force = 0.00285195 0.00001067 0.00222549 + atom 48 type 1 force = 0.00314082 0.00004618 0.00230318 + atom 49 type 1 force = 0.00406031 0.00000004 -0.00491472 + atom 50 type 1 force = -0.00434666 0.00000020 -0.00485204 + atom 51 type 1 force = 0.00652253 -0.00000001 -0.00501734 + atom 52 type 1 force = -0.00584968 0.00000010 -0.00517050 + atom 53 type 1 force = 0.00486233 -0.00000003 -0.00512117 + atom 54 type 1 force = -0.00462714 -0.00000013 -0.00498505 + atom 55 type 1 force = 0.00561482 0.00000004 -0.00506210 + atom 56 type 1 force = -0.00712050 -0.00000006 -0.00525684 + + Total force = 0.023701 Total SCF correction = 0.000323 + + BFGS Geometry Optimization + + number of scf cycles = 1 + number of bfgs steps = 0 + + energy new = -473.8172389577 Ry + + new trust radius = 0.0088507558 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624996562 0.374993064 0.176748037 +Si 0.125001475 0.125005857 0.176745808 +Si 0.375000094 0.124994116 0.176731155 +Si 0.375000093 0.375005891 0.176731149 +Si 0.874996641 0.124997807 0.176727891 +Si 0.874996637 0.375002194 0.176727893 +Si 0.125001477 0.374994134 0.176745805 +Si 0.624996562 0.125006938 0.176748034 +Si 0.750107431 0.374998425 0.265243828 +Si 0.250097562 0.124999644 0.265241167 +Si 0.499905951 0.124998828 0.265242445 +Si 0.499905949 0.375001174 0.265242453 +Si -0.000096298 0.125000412 0.265240504 +Si -0.000096283 0.374999585 0.265240516 +Si 0.250097557 0.375000365 0.265241171 +Si 0.750107438 0.125001580 0.265243829 +Si 0.001138891 0.000000001 0.353385274 +Si 0.248851314 0.000000007 0.353387418 +Si 0.002223116 0.250000000 0.353381764 +Si 0.247799900 0.250000003 0.353376525 +Si 0.502166326 -0.000000001 0.353378212 +Si 0.748841719 -0.000000005 0.353382868 +Si 0.501192067 0.250000001 0.353380233 +Si 0.746756429 0.249999998 0.353373571 + + + + Writing output data file si.save + Check: negative starting charge= -0.004168 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004166 + + negative rho (up, down): 3.773E-03 0.000E+00 + + total cpu time spent up to now is 424.5 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 7.28E-08, avg # of iterations = 1.8 + + negative rho (up, down): 3.775E-03 0.000E+00 + + total cpu time spent up to now is 458.5 secs + + total energy = -473.81772679 Ry + Harris-Foulkes estimate = -473.81781199 Ry + estimated scf accuracy < 0.00013164 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.48E-08, avg # of iterations = 4.0 + + negative rho (up, down): 3.775E-03 0.000E+00 + + total cpu time spent up to now is 478.7 secs + + total energy = -473.81749841 Ry + Harris-Foulkes estimate = -473.81795413 Ry + estimated scf accuracy < 0.00266229 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.48E-08, avg # of iterations = 6.5 + + negative rho (up, down): 3.775E-03 0.000E+00 + + total cpu time spent up to now is 499.2 secs + + total energy = -473.81756601 Ry + Harris-Foulkes estimate = -473.81799452 Ry + estimated scf accuracy < 0.00549381 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.48E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.775E-03 0.000E+00 + + total cpu time spent up to now is 516.8 secs + + total energy = -473.81776554 Ry + Harris-Foulkes estimate = -473.81781046 Ry + estimated scf accuracy < 0.00022718 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.48E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.775E-03 0.000E+00 + + total cpu time spent up to now is 532.0 secs + + total energy = -473.81777839 Ry + Harris-Foulkes estimate = -473.81779552 Ry + estimated scf accuracy < 0.00018767 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.48E-08, avg # of iterations = 1.0 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 545.8 secs + + total energy = -473.81778717 Ry + Harris-Foulkes estimate = -473.81779076 Ry + estimated scf accuracy < 0.00003142 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.79E-08, avg # of iterations = 1.3 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 559.8 secs + + total energy = -473.81778890 Ry + Harris-Foulkes estimate = -473.81778936 Ry + estimated scf accuracy < 0.00000112 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.37E-10, avg # of iterations = 4.0 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 579.7 secs + + total energy = -473.81778919 Ry + Harris-Foulkes estimate = -473.81778981 Ry + estimated scf accuracy < 0.00000305 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.37E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 594.8 secs + + total energy = -473.81778946 Ry + Harris-Foulkes estimate = -473.81778950 Ry + estimated scf accuracy < 0.00000019 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.08E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 611.2 secs + + total energy = -473.81778946 Ry + Harris-Foulkes estimate = -473.81778950 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.72E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 625.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -12.9681 -12.4789 -12.4496 -11.6158 -11.3260 -11.3008 -11.2885 -11.2165 + -11.1990 -10.9517 -10.7932 -10.7789 -10.7689 -10.7409 -10.4230 -9.8636 + -9.8533 -9.7722 -9.5094 -9.3565 -9.2773 -9.2015 -9.0307 -8.7650 + -8.7259 -8.3258 -8.0719 -8.0575 -7.9156 -7.9113 -7.9030 -7.8724 + -7.8033 -7.4035 -7.3857 -7.3756 -7.0596 -6.4344 -6.3986 -6.3984 + -6.2697 -6.2578 -6.2387 -5.5217 -5.1471 -4.9090 -4.8076 -4.7850 + -4.7740 -4.7048 -4.6386 -4.6280 -4.5874 -4.5869 -4.5854 -4.5549 + -4.5179 -4.4748 -4.4650 -4.1468 -4.1200 -4.1161 -4.0837 -4.0708 + -3.9999 -3.9471 -3.8139 -3.7939 -3.3507 -3.2447 -3.1710 -3.1559 + -2.9118 -2.8731 -2.6999 -2.6287 -2.6234 -2.4716 -2.4328 -2.4265 + -2.4230 -2.3189 -2.3045 -2.3028 -2.2500 -2.0392 -2.0027 -1.9467 + -1.8975 -1.8629 -1.1873 -1.0819 -1.0658 -1.0055 -0.4540 -0.3083 + -0.1032 0.1824 0.1908 0.2359 0.2429 0.2647 0.3204 0.3837 + 0.6492 0.7232 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8414 -12.3510 -12.3220 -11.9062 -11.5145 -11.4031 -11.3774 -11.1912 + -11.1086 -11.0914 -11.0376 -10.8167 -10.5547 -10.5381 -10.3182 -10.1496 + -9.8196 -9.7401 -9.7292 -9.6507 -9.6326 -9.0112 -8.8925 -8.8690 + -8.4524 -8.3173 -8.2956 -8.2731 -7.7950 -7.6689 -7.4893 -7.4430 + -7.4307 -7.1607 -7.1172 -7.0990 -7.0016 -6.2063 -6.1933 -5.9586 + -5.9313 -5.9312 -5.8449 -5.5771 -5.3768 -5.1723 -5.0360 -5.0335 + -4.9799 -4.9398 -4.9086 -4.8892 -4.8385 -4.8287 -4.6576 -4.5239 + -4.4499 -4.4379 -4.4336 -4.4067 -4.2443 -4.2399 -4.2267 -4.2020 + -3.8520 -3.7062 -3.6995 -3.6979 -3.6927 -3.6655 -3.5230 -3.5181 + -3.5114 -3.3573 -3.1953 -3.0491 -3.0358 -3.0349 -2.5838 -2.5325 + -2.4703 -2.3693 -2.3303 -2.3183 -2.3052 -1.9791 -1.9631 -1.9077 + -1.8345 -1.7926 -1.2718 -1.1638 -0.9770 -0.9068 -0.2182 0.3050 + 0.3567 0.3744 0.4666 0.6076 0.6341 0.6583 0.8338 0.8476 + 0.9388 1.0302 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.4723 -12.4722 -11.9780 -11.9774 -11.9501 -11.9492 -11.2530 -11.2529 + -10.8231 -10.8216 -10.8066 -10.8049 -10.7922 -10.7919 -10.4204 -10.4204 + -10.0284 -10.0280 -9.3841 -9.3837 -9.3712 -9.3707 -9.3157 -9.3153 + -7.9085 -7.9065 -7.8951 -7.8932 -7.7816 -7.7815 -7.7611 -7.7611 + -7.0210 -7.0210 -6.2748 -6.2671 -6.2562 -6.2492 -6.0453 -6.0448 + -5.8018 -5.8016 -5.2413 -5.2392 -5.2327 -5.2310 -5.1774 -5.1772 + -5.1752 -5.1717 -5.1714 -5.1686 -4.8763 -4.8763 -4.7399 -4.7397 + -4.7358 -4.7346 -4.7142 -4.7134 -4.6223 -4.6217 -4.2873 -4.2870 + -4.0999 -4.0964 -4.0907 -4.0874 -4.0729 -4.0728 -3.5824 -3.5822 + -3.4427 -3.4389 -3.4336 -3.4297 -3.3878 -3.3878 -2.5108 -2.5104 + -2.1528 -2.1384 -2.0968 -2.0932 -2.0824 -2.0822 -2.0487 -2.0368 + -2.0037 -2.0036 -1.1676 -1.1504 -1.0805 -1.0629 0.0836 0.0836 + 0.4979 0.4992 0.7819 0.7822 0.8912 0.8915 0.9745 0.9747 + 1.1190 1.1203 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.8402 -12.8398 -11.8793 -11.8784 -11.5075 -11.5070 -11.1705 -11.1700 + -11.1538 -11.1538 -10.8496 -10.8485 -10.2199 -10.2193 -10.1761 -10.1758 + -10.1140 -10.1130 -9.7706 -9.7704 -8.9524 -8.9514 -8.6688 -8.6681 + -8.4181 -8.4177 -8.3859 -8.3836 -7.9249 -7.9246 -7.8471 -7.8470 + -7.5851 -7.5840 -7.3789 -7.3789 -6.9182 -6.9161 -6.4170 -6.4166 + -6.3278 -6.3272 -5.4053 -5.4040 -5.2026 -5.2015 -5.0924 -5.0921 + -4.9902 -4.9885 -4.6425 -4.6424 -4.4949 -4.4945 -4.4101 -4.4091 + -4.3573 -4.3569 -4.0571 -4.0566 -4.0394 -4.0392 -4.0159 -4.0152 + -3.6340 -3.6329 -3.5443 -3.5432 -3.5003 -3.5000 -3.4573 -3.4571 + -3.2983 -3.2979 -3.0084 -3.0076 -2.5032 -2.4991 -2.4656 -2.4653 + -2.3790 -2.3783 -2.2577 -2.2576 -2.1288 -2.1228 -1.9405 -1.9389 + -1.7892 -1.7878 -1.5541 -1.5531 -0.3817 -0.3746 -0.1561 -0.1546 + -0.0446 -0.0338 0.0150 0.0155 0.4824 0.4824 0.4989 0.5006 + 0.6026 0.6031 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7133 -12.7129 -11.7756 -11.7753 -11.7495 -11.7486 -11.4048 -11.4044 + -10.9118 -10.9115 -10.7805 -10.7798 -10.7275 -10.7265 -10.1033 -10.1027 + -10.0094 -10.0088 -9.6481 -9.6479 -9.2101 -9.2099 -8.9534 -8.9530 + -8.3341 -8.3333 -8.2704 -8.2699 -7.5956 -7.5947 -7.4591 -7.4589 + -7.4489 -7.4472 -7.1169 -7.1166 -6.8538 -6.8516 -5.9847 -5.9841 + -5.8490 -5.8487 -5.4532 -5.4523 -5.4288 -5.4280 -5.2627 -5.2617 + -5.0603 -5.0600 -4.9073 -4.9072 -4.6101 -4.6096 -4.4661 -4.4649 + -4.4160 -4.4155 -4.3331 -4.3330 -4.1002 -4.0992 -4.0568 -4.0558 + -3.9569 -3.9563 -3.6595 -3.6589 -3.6466 -3.6461 -3.5057 -3.5049 + -3.3920 -3.3912 -3.2693 -3.2686 -3.2072 -3.2070 -2.9732 -2.9730 + -2.4111 -2.4067 -2.3629 -2.3619 -2.0798 -2.0741 -1.9444 -1.9437 + -1.7210 -1.7194 -1.4960 -1.4950 -0.1987 -0.1929 -0.1661 -0.1583 + 0.2820 0.2837 0.7610 0.7611 0.8608 0.8610 0.9527 0.9538 + 1.0330 1.0344 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.3433 -12.3433 -12.3430 -12.3428 -11.3698 -11.3695 -11.3686 -11.3682 + -11.1380 -11.1380 -11.1376 -11.1373 -10.3906 -10.3904 -10.3890 -10.3885 + -9.7628 -9.7627 -9.7624 -9.7620 -9.3058 -9.3055 -9.3054 -9.3052 + -7.8532 -7.8532 -7.8531 -7.8526 -7.7855 -7.7852 -7.7832 -7.7831 + -6.8351 -6.8339 -6.8277 -6.8270 -6.0274 -6.0269 -6.0259 -6.0257 + -5.6805 -5.6803 -5.6793 -5.6792 -5.1441 -5.1437 -5.1430 -5.1428 + -5.0778 -5.0777 -5.0745 -5.0745 -4.7003 -4.7001 -4.6999 -4.6995 + -4.6610 -4.6600 -4.6596 -4.6591 -4.4045 -4.4039 -4.4017 -4.4015 + -4.2251 -4.2251 -4.2227 -4.2223 -3.8678 -3.8678 -3.8645 -3.8644 + -3.3259 -3.3259 -3.3245 -3.3241 -3.2298 -3.2296 -3.2289 -3.2289 + -2.1806 -2.1749 -2.1666 -2.1629 -2.0270 -2.0259 -2.0237 -2.0211 + -1.7086 -1.7083 -1.7082 -1.7076 -0.1911 -0.1897 -0.1764 -0.1726 + 0.8792 0.8798 0.8808 0.8808 1.0921 1.0923 1.0932 1.0935 + 1.1557 1.1567 + + the Fermi energy is -1.9041 ev + +! total energy = -473.81778946 Ry + Harris-Foulkes estimate = -473.81778948 Ry + estimated scf accuracy < 0.00000003 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2915.65204309 Ry + hartree contribution = 1489.08811405 Ry + xc contribution = -254.95141355 Ry + ewald contribution = 1207.70170952 Ry + smearing contrib. (-TS) = -0.00415639 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 3.776E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = 0.00031645 -0.02385629 0.00760730 + atom 2 type 2 force = 0.00031642 0.02385630 0.00760731 + atom 3 type 2 force = -0.00029991 -0.02385244 0.00759797 + atom 4 type 2 force = -0.00029991 0.02385242 0.00759800 + atom 5 type 2 force = -0.00026258 -0.02385494 0.00761045 + atom 6 type 2 force = -0.00026263 0.02385497 0.00761043 + atom 7 type 2 force = 0.00026676 -0.02385168 0.00761105 + atom 8 type 2 force = 0.00026677 0.02385167 0.00761107 + atom 9 type 2 force = -0.00025524 -0.02385242 0.00759699 + atom 10 type 2 force = -0.00025526 0.02385243 0.00759700 + atom 11 type 2 force = 0.00027056 -0.02385183 0.00759491 + atom 12 type 2 force = 0.00027055 0.02385181 0.00759491 + atom 13 type 2 force = 0.00031867 -0.02385228 0.00760955 + atom 14 type 2 force = 0.00031868 0.02385228 0.00760956 + atom 15 type 2 force = -0.00028322 -0.02385716 0.00761270 + atom 16 type 2 force = -0.00028323 0.02385715 0.00761271 + atom 17 type 1 force = -0.00080890 -0.00000000 -0.00176410 + atom 18 type 1 force = 0.00079371 0.00000006 -0.00173733 + atom 19 type 1 force = -0.00066378 0.00000002 -0.00176656 + atom 20 type 1 force = 0.00063941 0.00000001 -0.00174082 + atom 21 type 1 force = -0.00080528 -0.00000002 -0.00172809 + atom 22 type 1 force = 0.00076421 0.00000006 -0.00175682 + atom 23 type 1 force = -0.00063830 -0.00000000 -0.00173969 + atom 24 type 1 force = 0.00062958 -0.00000004 -0.00174985 + atom 25 type 1 force = -0.00002015 -0.00000003 -0.00964500 + atom 26 type 1 force = 0.00000903 -0.00000001 -0.00968092 + atom 27 type 1 force = -0.00001275 -0.00000007 -0.00973652 + atom 28 type 1 force = 0.00001303 -0.00000002 -0.00964468 + atom 29 type 1 force = 0.00015937 0.00000003 -0.00965070 + atom 30 type 1 force = 0.00007463 0.00000006 -0.00968101 + atom 31 type 1 force = 0.00002722 -0.00000002 -0.00975427 + atom 32 type 1 force = 0.00006706 0.00000002 -0.00964110 + atom 33 type 1 force = -0.00005194 -0.00016907 0.00006865 + atom 34 type 1 force = 0.00003825 0.00014938 -0.00000238 + atom 35 type 1 force = 0.00001594 -0.00013778 -0.00115136 + atom 36 type 1 force = 0.00001597 0.00013775 -0.00115130 + atom 37 type 1 force = -0.00004580 -0.00004929 -0.00125058 + atom 38 type 1 force = -0.00004573 0.00004926 -0.00125056 + atom 39 type 1 force = 0.00003816 -0.00014927 -0.00000239 + atom 40 type 1 force = -0.00005197 0.00016908 0.00006863 + atom 41 type 1 force = 0.00292543 -0.00004640 0.00115399 + atom 42 type 1 force = 0.00268471 -0.00000570 0.00109501 + atom 43 type 1 force = -0.00259713 -0.00001531 0.00111860 + atom 44 type 1 force = -0.00259708 0.00001534 0.00111867 + atom 45 type 1 force = -0.00267434 0.00000545 0.00107300 + atom 46 type 1 force = -0.00267451 -0.00000527 0.00107299 + atom 47 type 1 force = 0.00268495 0.00000565 0.00109506 + atom 48 type 1 force = 0.00292543 0.00004630 0.00115398 + atom 49 type 1 force = 0.00479294 0.00000000 -0.00416547 + atom 50 type 1 force = -0.00509711 0.00000001 -0.00411164 + atom 51 type 1 force = 0.00747652 -0.00000003 -0.00430605 + atom 52 type 1 force = -0.00674967 -0.00000013 -0.00444242 + atom 53 type 1 force = 0.00564034 -0.00000005 -0.00436771 + atom 54 type 1 force = -0.00538840 0.00000012 -0.00423450 + atom 55 type 1 force = 0.00648896 -0.00000007 -0.00430828 + atom 56 type 1 force = -0.00812489 -0.00000001 -0.00453843 + + Total force = 0.023307 Total SCF correction = 0.000212 + + number of scf cycles = 2 + number of bfgs steps = 1 + + energy old = -473.8172389577 Ry + energy new = -473.8177894600 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.832 + new trust radius = 0.0097358314 bohr + new conv_thr = 0.0000000110 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624993462 0.374985986 0.176728624 +Si 0.125003010 0.125011919 0.176723906 +Si 0.375000366 0.124988184 0.176684153 +Si 0.375000363 0.375011828 0.176684144 +Si 0.874993676 0.124995622 0.176677307 +Si 0.874993670 0.375004379 0.176677310 +Si 0.125003012 0.374988067 0.176723901 +Si 0.624993462 0.125014018 0.176728619 +Si 0.750220992 0.374996715 0.265314403 +Si 0.250201050 0.124999318 0.265309102 +Si 0.499806072 0.124997801 0.265311587 +Si 0.499806070 0.375002202 0.265311601 +Si -0.000198759 0.125000773 0.265307688 +Si -0.000198735 0.374999223 0.265307707 +Si 0.250201044 0.375000696 0.265309109 +Si 0.750221005 0.125003291 0.265314404 +Si 0.001298663 0.000000002 0.353212849 +Si 0.248680708 0.000000012 0.353217202 +Si 0.002476918 0.249999999 0.353205052 +Si 0.247571710 0.250000004 0.353194355 +Si 0.502356383 -0.000000002 0.353198195 +Si 0.748660587 -0.000000006 0.353207855 +Si 0.501411226 0.250000001 0.353202408 +Si 0.746479834 0.249999996 0.353188080 + + + + Writing output data file si.save + Check: negative starting charge= -0.004166 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004165 + + negative rho (up, down): 3.774E-03 0.000E+00 + + total cpu time spent up to now is 631.8 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 7.63E-08, avg # of iterations = 1.7 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 665.7 secs + + total energy = -473.81831026 Ry + Harris-Foulkes estimate = -473.81839674 Ry + estimated scf accuracy < 0.00013752 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.81E-08, avg # of iterations = 4.0 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 685.7 secs + + total energy = -473.81823612 Ry + Harris-Foulkes estimate = -473.81847020 Ry + estimated scf accuracy < 0.00073203 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.81E-08, avg # of iterations = 4.0 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 705.5 secs + + total energy = -473.81826412 Ry + Harris-Foulkes estimate = -473.81845698 Ry + estimated scf accuracy < 0.00201969 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.81E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 721.1 secs + + total energy = -473.81833728 Ry + Harris-Foulkes estimate = -473.81840379 Ry + estimated scf accuracy < 0.00064334 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.81E-08, avg # of iterations = 2.7 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 736.7 secs + + total energy = -473.81836801 Ry + Harris-Foulkes estimate = -473.81837257 Ry + estimated scf accuracy < 0.00001574 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.94E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 753.3 secs + + total energy = -473.81836490 Ry + Harris-Foulkes estimate = -473.81837866 Ry + estimated scf accuracy < 0.00018478 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.94E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 768.0 secs + + total energy = -473.81837165 Ry + Harris-Foulkes estimate = -473.81837208 Ry + estimated scf accuracy < 0.00000135 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.69E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.777E-03 0.000E+00 + + total cpu time spent up to now is 785.7 secs + + total energy = -473.81837180 Ry + Harris-Foulkes estimate = -473.81837215 Ry + estimated scf accuracy < 0.00000138 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.69E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.777E-03 0.000E+00 + + total cpu time spent up to now is 800.3 secs + + total energy = -473.81837195 Ry + Harris-Foulkes estimate = -473.81837201 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.11E-10, avg # of iterations = 2.7 + + negative rho (up, down): 3.777E-03 0.000E+00 + + total cpu time spent up to now is 816.5 secs + + total energy = -473.81837197 Ry + Harris-Foulkes estimate = -473.81837200 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.44E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.777E-03 0.000E+00 + + total cpu time spent up to now is 831.7 secs + + total energy = -473.81837198 Ry + Harris-Foulkes estimate = -473.81837200 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.25E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.777E-03 0.000E+00 + + total cpu time spent up to now is 846.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -12.9690 -12.4804 -12.4500 -11.6184 -11.3264 -11.3010 -11.2881 -11.2202 + -11.2018 -10.9577 -10.7944 -10.7782 -10.7678 -10.7418 -10.4233 -9.8660 + -9.8545 -9.7740 -9.5093 -9.3555 -9.2779 -9.2052 -9.0362 -8.7721 + -8.7295 -8.3322 -8.0735 -8.0575 -7.9220 -7.9117 -7.9069 -7.8776 + -7.8021 -7.4009 -7.3827 -7.3742 -7.0566 -6.4352 -6.3985 -6.3981 + -6.2693 -6.2538 -6.2386 -5.5197 -5.1470 -4.9093 -4.8078 -4.7852 + -4.7720 -4.7065 -4.6367 -4.6250 -4.5868 -4.5861 -4.5848 -4.5548 + -4.5161 -4.4747 -4.4641 -4.1487 -4.1211 -4.1185 -4.0824 -4.0712 + -4.0014 -3.9459 -3.8162 -3.7947 -3.3551 -3.2445 -3.1755 -3.1600 + -2.9132 -2.8695 -2.7000 -2.6412 -2.6233 -2.4724 -2.4283 -2.4260 + -2.4199 -2.3271 -2.3090 -2.3041 -2.2564 -2.0378 -2.0028 -1.9384 + -1.8927 -1.8573 -1.1949 -1.0830 -1.0607 -1.0001 -0.4551 -0.3084 + -0.1036 0.1806 0.1889 0.2369 0.2397 0.2621 0.3207 0.3813 + 0.6477 0.7184 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8422 -12.3525 -12.3224 -11.9065 -11.5170 -11.4038 -11.3775 -11.1915 + -11.1121 -11.0940 -11.0383 -10.8226 -10.5557 -10.5391 -10.3185 -10.1496 + -9.8229 -9.7425 -9.7306 -9.6526 -9.6345 -9.0154 -8.8976 -8.8719 + -8.4516 -8.3194 -8.2960 -8.2744 -7.7937 -7.6721 -7.4873 -7.4405 + -7.4294 -7.1642 -7.1222 -7.1012 -6.9986 -6.2061 -6.1892 -5.9584 + -5.9312 -5.9312 -5.8462 -5.5758 -5.3782 -5.1734 -5.0357 -5.0328 + -4.9794 -4.9394 -4.9090 -4.8888 -4.8397 -4.8282 -4.6609 -4.5252 + -4.4497 -4.4381 -4.4335 -4.4087 -4.2439 -4.2389 -4.2298 -4.2043 + -3.8507 -3.7063 -3.7005 -3.6987 -3.6944 -3.6655 -3.5238 -3.5193 + -3.5120 -3.3676 -3.1932 -3.0565 -3.0420 -3.0407 -2.5836 -2.5313 + -2.4693 -2.3694 -2.3251 -2.3149 -2.3042 -1.9778 -1.9635 -1.8998 + -1.8295 -1.7884 -1.2781 -1.1590 -0.9772 -0.9019 -0.2168 0.3048 + 0.3584 0.3746 0.4658 0.6066 0.6323 0.6585 0.8325 0.8471 + 0.9420 1.0287 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.4729 -12.4728 -11.9793 -11.9784 -11.9505 -11.9494 -11.2549 -11.2548 + -10.8259 -10.8243 -10.8088 -10.8069 -10.7924 -10.7922 -10.4258 -10.4258 + -10.0290 -10.0285 -9.3872 -9.3866 -9.3730 -9.3724 -9.3181 -9.3176 + -7.9069 -7.9054 -7.8949 -7.8935 -7.7814 -7.7813 -7.7606 -7.7606 + -7.0192 -7.0191 -6.2773 -6.2690 -6.2542 -6.2466 -6.0476 -6.0471 + -5.8029 -5.8026 -5.2414 -5.2390 -5.2330 -5.2311 -5.1800 -5.1797 + -5.1785 -5.1752 -5.1743 -5.1718 -4.8782 -4.8782 -4.7420 -4.7417 + -4.7365 -4.7352 -4.7130 -4.7121 -4.6225 -4.6217 -4.2875 -4.2870 + -4.1012 -4.0974 -4.0916 -4.0879 -4.0775 -4.0773 -3.5809 -3.5807 + -3.4453 -3.4410 -3.4363 -3.4319 -3.3902 -3.3901 -2.5101 -2.5097 + -2.1560 -2.1398 -2.0975 -2.0878 -2.0816 -2.0756 -2.0424 -2.0295 + -1.9994 -1.9992 -1.1714 -1.1528 -1.0764 -1.0574 0.0855 0.0855 + 0.4976 0.4991 0.7830 0.7833 0.8933 0.8935 0.9751 0.9753 + 1.1217 1.1235 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.8411 -12.8408 -11.8804 -11.8796 -11.5103 -11.5098 -11.1707 -11.1703 + -11.1535 -11.1535 -10.8541 -10.8531 -10.2206 -10.2200 -10.1763 -10.1760 + -10.1141 -10.1134 -9.7725 -9.7723 -8.9580 -8.9569 -8.6700 -8.6693 + -8.4214 -8.4210 -8.3912 -8.3889 -7.9254 -7.9251 -7.8524 -7.8523 + -7.5838 -7.5826 -7.3765 -7.3764 -6.9154 -6.9130 -6.4176 -6.4172 + -6.3275 -6.3269 -5.4039 -5.4025 -5.2006 -5.1994 -5.0921 -5.0919 + -4.9897 -4.9878 -4.6425 -4.6424 -4.4933 -4.4929 -4.4121 -4.4109 + -4.3581 -4.3576 -4.0589 -4.0585 -4.0377 -4.0375 -4.0175 -4.0167 + -3.6306 -3.6294 -3.5443 -3.5433 -3.5002 -3.5000 -3.4581 -3.4579 + -3.3026 -3.3022 -3.0122 -3.0115 -2.5018 -2.4973 -2.4744 -2.4742 + -2.3769 -2.3761 -2.2642 -2.2642 -2.1253 -2.1188 -1.9410 -1.9393 + -1.7852 -1.7836 -1.5502 -1.5490 -0.3830 -0.3755 -0.1574 -0.1558 + -0.0461 -0.0348 0.0136 0.0140 0.4815 0.4816 0.4955 0.4971 + 0.6026 0.6031 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7141 -12.7138 -11.7759 -11.7757 -11.7505 -11.7497 -11.4075 -11.4070 + -10.9125 -10.9121 -10.7810 -10.7806 -10.7319 -10.7309 -10.1041 -10.1035 + -10.0110 -10.0105 -9.6501 -9.6499 -9.2126 -9.2124 -8.9578 -8.9572 + -8.3354 -8.3347 -8.2715 -8.2711 -7.5944 -7.5933 -7.4573 -7.4570 + -7.4515 -7.4496 -7.1205 -7.1202 -6.8510 -6.8485 -5.9845 -5.9839 + -5.8500 -5.8497 -5.4525 -5.4515 -5.4296 -5.4289 -5.2614 -5.2603 + -5.0609 -5.0605 -4.9070 -4.9069 -4.6118 -4.6114 -4.4664 -4.4652 + -4.4170 -4.4164 -4.3349 -4.3347 -4.1017 -4.1005 -4.0556 -4.0544 + -3.9585 -3.9580 -3.6589 -3.6582 -3.6486 -3.6482 -3.5061 -3.5051 + -3.3922 -3.3915 -3.2687 -3.2679 -3.2145 -3.2143 -2.9791 -2.9790 + -2.4111 -2.4063 -2.3586 -2.3574 -2.0767 -2.0706 -1.9441 -1.9434 + -1.7172 -1.7155 -1.4923 -1.4911 -0.1983 -0.1925 -0.1671 -0.1591 + 0.2812 0.2831 0.7591 0.7593 0.8611 0.8614 0.9557 0.9568 + 1.0341 1.0355 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.3440 -12.3439 -12.3437 -12.3435 -11.3707 -11.3704 -11.3695 -11.3691 + -11.1401 -11.1401 -11.1396 -11.1394 -10.3942 -10.3940 -10.3926 -10.3921 + -9.7641 -9.7640 -9.7637 -9.7633 -9.3082 -9.3080 -9.3079 -9.3076 + -7.8530 -7.8530 -7.8528 -7.8524 -7.7849 -7.7845 -7.7825 -7.7825 + -6.8336 -6.8322 -6.8259 -6.8250 -6.0296 -6.0291 -6.0281 -6.0278 + -5.6820 -5.6817 -5.6808 -5.6805 -5.1465 -5.1461 -5.1454 -5.1451 + -5.0796 -5.0795 -5.0762 -5.0762 -4.7015 -4.7015 -4.7013 -4.7009 + -4.6601 -4.6591 -4.6588 -4.6581 -4.4051 -4.4044 -4.4023 -4.4019 + -4.2264 -4.2264 -4.2240 -4.2235 -3.8712 -3.8711 -3.8679 -3.8677 + -3.3254 -3.3253 -3.3239 -3.3236 -3.2316 -3.2314 -3.2308 -3.2307 + -2.1795 -2.1727 -2.1652 -2.1603 -2.0232 -2.0217 -2.0199 -2.0165 + -1.7062 -1.7059 -1.7058 -1.7051 -0.1913 -0.1899 -0.1763 -0.1721 + 0.8811 0.8817 0.8827 0.8827 1.0943 1.0945 1.0954 1.0956 + 1.1571 1.1582 + + the Fermi energy is -1.9008 ev + +! total energy = -473.81837198 Ry + Harris-Foulkes estimate = -473.81837199 Ry + estimated scf accuracy < 0.00000001 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2916.35599911 Ry + hartree contribution = 1489.43866328 Ry + xc contribution = -254.95882106 Ry + ewald contribution = 1208.06181493 Ry + smearing contrib. (-TS) = -0.00403004 Ry + + convergence has been achieved in 12 iterations + + negative rho (up, down): 3.777E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = 0.00036152 -0.02385087 0.00761521 + atom 2 type 2 force = 0.00036153 0.02385088 0.00761521 + atom 3 type 2 force = -0.00034426 -0.02384758 0.00760471 + atom 4 type 2 force = -0.00034427 0.02384758 0.00760471 + atom 5 type 2 force = -0.00030469 -0.02384970 0.00761684 + atom 6 type 2 force = -0.00030469 0.02384971 0.00761686 + atom 7 type 2 force = 0.00031222 -0.02384588 0.00761723 + atom 8 type 2 force = 0.00031219 0.02384588 0.00761724 + atom 9 type 2 force = -0.00029694 -0.02384634 0.00760348 + atom 10 type 2 force = -0.00029695 0.02384636 0.00760360 + atom 11 type 2 force = 0.00031428 -0.02384558 0.00760140 + atom 12 type 2 force = 0.00031421 0.02384561 0.00760141 + atom 13 type 2 force = 0.00036517 -0.02384716 0.00761694 + atom 14 type 2 force = 0.00036515 0.02384717 0.00761693 + atom 15 type 2 force = -0.00032654 -0.02385159 0.00761992 + atom 16 type 2 force = -0.00032653 0.02385162 0.00761996 + atom 17 type 1 force = -0.00092910 0.00000003 -0.00179510 + atom 18 type 1 force = 0.00091075 0.00000004 -0.00176653 + atom 19 type 1 force = -0.00077540 -0.00000004 -0.00179913 + atom 20 type 1 force = 0.00074984 0.00000003 -0.00177082 + atom 21 type 1 force = -0.00092099 -0.00000005 -0.00175693 + atom 22 type 1 force = 0.00088423 0.00000002 -0.00178931 + atom 23 type 1 force = -0.00074984 -0.00000000 -0.00177176 + atom 24 type 1 force = 0.00074137 0.00000003 -0.00178230 + atom 25 type 1 force = -0.00002657 -0.00000003 -0.00967169 + atom 26 type 1 force = 0.00000889 0.00000003 -0.00987350 + atom 27 type 1 force = -0.00001470 -0.00000007 -0.00981687 + atom 28 type 1 force = 0.00002377 -0.00000003 -0.00979878 + atom 29 type 1 force = 0.00017670 -0.00000007 -0.00966696 + atom 30 type 1 force = 0.00007056 0.00000012 -0.00988356 + atom 31 type 1 force = 0.00002903 -0.00000002 -0.00983266 + atom 32 type 1 force = 0.00006924 -0.00000010 -0.00982696 + atom 33 type 1 force = -0.00000435 -0.00014248 0.00090029 + atom 34 type 1 force = 0.00003721 0.00013080 0.00082833 + atom 35 type 1 force = 0.00002420 -0.00009339 -0.00101877 + atom 36 type 1 force = 0.00002427 0.00009334 -0.00101864 + atom 37 type 1 force = 0.00000148 -0.00003414 -0.00112517 + atom 38 type 1 force = 0.00000162 0.00003422 -0.00112503 + atom 39 type 1 force = 0.00003722 -0.00013072 0.00082837 + atom 40 type 1 force = -0.00000430 0.00014240 0.00090035 + atom 41 type 1 force = 0.00274591 -0.00003319 0.00007832 + atom 42 type 1 force = 0.00255339 -0.00002865 0.00003640 + atom 43 type 1 force = -0.00247711 -0.00001882 0.00004717 + atom 44 type 1 force = -0.00247714 0.00001878 0.00004710 + atom 45 type 1 force = -0.00256470 0.00000436 0.00001071 + atom 46 type 1 force = -0.00256489 -0.00000433 0.00001055 + atom 47 type 1 force = 0.00255349 0.00002871 0.00003636 + atom 48 type 1 force = 0.00274579 0.00003305 0.00007826 + atom 49 type 1 force = 0.00562042 0.00000001 -0.00343912 + atom 50 type 1 force = -0.00592969 -0.00000001 -0.00337480 + atom 51 type 1 force = 0.00855202 -0.00000001 -0.00362151 + atom 52 type 1 force = -0.00776256 -0.00000007 -0.00373317 + atom 53 type 1 force = 0.00650151 0.00000008 -0.00362775 + atom 54 type 1 force = -0.00624065 0.00000001 -0.00348911 + atom 55 type 1 force = 0.00746708 -0.00000002 -0.00357481 + atom 56 type 1 force = -0.00924939 0.00000009 -0.00384313 + + Total force = 0.024230 Total SCF correction = 0.000121 + + number of scf cycles = 3 + number of bfgs steps = 2 + + energy old = -473.8177894600 Ry + energy new = -473.8183719827 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0146037470 bohr + new conv_thr = 0.0000000117 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624989303 0.374975708 0.176707263 +Si 0.125005292 0.125020749 0.176698866 +Si 0.375000824 0.124979841 0.176615490 +Si 0.375000821 0.375020179 0.176615476 +Si 0.874989698 0.124992525 0.176603251 +Si 0.874989689 0.375007478 0.176603257 +Si 0.125005297 0.374979228 0.176698858 +Si 0.624989305 0.125024298 0.176707255 +Si 0.750387876 0.374994357 0.265409360 +Si 0.250353445 0.124998510 0.265400296 +Si 0.499658939 0.124996155 0.265404455 +Si 0.499658936 0.375003849 0.265404478 +Si -0.000349812 0.125001321 0.265397728 +Si -0.000349773 0.374998671 0.265397760 +Si 0.250353435 0.375001515 0.265400307 +Si 0.750387896 0.125005652 0.265409361 +Si 0.001543680 0.000000004 0.352963810 +Si 0.248419629 0.000000020 0.352971614 +Si 0.002863794 0.249999999 0.352949250 +Si 0.247223434 0.250000007 0.352930723 +Si 0.502646579 -0.000000003 0.352938061 +Si 0.748383678 -0.000000011 0.352955228 +Si 0.501745752 0.250000002 0.352945438 +Si 0.746058706 0.249999995 0.352919374 + + + + Writing output data file si.save + Check: negative starting charge= -0.004165 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004164 + + negative rho (up, down): 3.774E-03 0.000E+00 + + total cpu time spent up to now is 852.2 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.8 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 873.6 secs + + total energy = -473.81912126 Ry + Harris-Foulkes estimate = -473.81929357 Ry + estimated scf accuracy < 0.00027949 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.59E-07, avg # of iterations = 3.3 + + negative rho (up, down): 3.776E-03 0.000E+00 + + total cpu time spent up to now is 892.9 secs + + total energy = -473.81901987 Ry + Harris-Foulkes estimate = -473.81940857 Ry + estimated scf accuracy < 0.00112716 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.59E-07, avg # of iterations = 4.0 + + negative rho (up, down): 3.777E-03 0.000E+00 + + total cpu time spent up to now is 912.5 secs + + total energy = -473.81902746 Ry + Harris-Foulkes estimate = -473.81942633 Ry + estimated scf accuracy < 0.00447673 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.59E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.777E-03 0.000E+00 + + total cpu time spent up to now is 927.9 secs + + total energy = -473.81919422 Ry + Harris-Foulkes estimate = -473.81928879 Ry + estimated scf accuracy < 0.00079235 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.59E-07, avg # of iterations = 2.3 + + negative rho (up, down): 3.777E-03 0.000E+00 + + total cpu time spent up to now is 943.2 secs + + total energy = -473.81923677 Ry + Harris-Foulkes estimate = -473.81924655 Ry + estimated scf accuracy < 0.00003653 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.08E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.777E-03 0.000E+00 + + total cpu time spent up to now is 959.5 secs + + total energy = -473.81923143 Ry + Harris-Foulkes estimate = -473.81925752 Ry + estimated scf accuracy < 0.00033750 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.08E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.777E-03 0.000E+00 + + total cpu time spent up to now is 974.1 secs + + total energy = -473.81924433 Ry + Harris-Foulkes estimate = -473.81924509 Ry + estimated scf accuracy < 0.00000244 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.38E-09, avg # of iterations = 3.2 + + negative rho (up, down): 3.778E-03 0.000E+00 + + total cpu time spent up to now is 992.0 secs + + total energy = -473.81924460 Ry + Harris-Foulkes estimate = -473.81924526 Ry + estimated scf accuracy < 0.00000265 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.38E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.778E-03 0.000E+00 + + total cpu time spent up to now is 1006.6 secs + + total energy = -473.81924490 Ry + Harris-Foulkes estimate = -473.81924502 Ry + estimated scf accuracy < 0.00000044 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.51E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.778E-03 0.000E+00 + + total cpu time spent up to now is 1022.1 secs + + total energy = -473.81924495 Ry + Harris-Foulkes estimate = -473.81924499 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.71E-11, avg # of iterations = 2.3 + + negative rho (up, down): 3.778E-03 0.000E+00 + + total cpu time spent up to now is 1038.0 secs + + total energy = -473.81924496 Ry + Harris-Foulkes estimate = -473.81924499 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.00E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.778E-03 0.000E+00 + + total cpu time spent up to now is 1052.8 secs + + total energy = -473.81924497 Ry + Harris-Foulkes estimate = -473.81924498 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.44E-12, avg # of iterations = 2.5 + + negative rho (up, down): 3.778E-03 0.000E+00 + + total cpu time spent up to now is 1068.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -12.9702 -12.4826 -12.4507 -11.6222 -11.3267 -11.3012 -11.2877 -11.2255 + -11.2055 -10.9661 -10.7959 -10.7771 -10.7664 -10.7431 -10.4237 -9.8690 + -9.8562 -9.7765 -9.5091 -9.3541 -9.2787 -9.2104 -9.0437 -8.7823 + -8.7342 -8.3410 -8.0756 -8.0575 -7.9306 -7.9124 -7.9121 -7.8847 + -7.8005 -7.3973 -7.3785 -7.3722 -7.0523 -6.4362 -6.3983 -6.3978 + -6.2691 -6.2480 -6.2384 -5.5166 -5.1467 -4.9098 -4.8080 -4.7855 + -4.7691 -4.7088 -4.6342 -4.6209 -4.5861 -4.5854 -4.5841 -4.5538 + -4.5137 -4.4746 -4.4627 -4.1513 -4.1221 -4.1216 -4.0804 -4.0718 + -4.0033 -3.9444 -3.8195 -3.7959 -3.3612 -3.2442 -3.1819 -3.1658 + -2.9151 -2.8646 -2.7000 -2.6585 -2.6233 -2.4737 -2.4259 -2.4214 + -2.4152 -2.3382 -2.3176 -2.3030 -2.2651 -2.0364 -2.0033 -1.9260 + -1.8852 -1.8491 -1.2062 -1.0846 -1.0527 -0.9918 -0.4568 -0.3085 + -0.1040 0.1781 0.1864 0.2354 0.2384 0.2585 0.3213 0.3781 + 0.6458 0.7119 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8434 -12.3545 -12.3230 -11.9070 -11.5205 -11.4048 -11.3777 -11.1918 + -11.1171 -11.0975 -11.0392 -10.8308 -10.5570 -10.5405 -10.3190 -10.1497 + -9.8276 -9.7458 -9.7323 -9.6552 -9.6370 -9.0213 -8.9047 -8.8758 + -8.4506 -8.3224 -8.2966 -8.2762 -7.7920 -7.6766 -7.4843 -7.4369 + -7.4275 -7.1689 -7.1291 -7.1040 -6.9942 -6.2061 -6.1832 -5.9581 + -5.9313 -5.9309 -5.8478 -5.5739 -5.3801 -5.1748 -5.0354 -5.0317 + -4.9787 -4.9388 -4.9094 -4.8882 -4.8414 -4.8273 -4.6655 -4.5270 + -4.4491 -4.4385 -4.4333 -4.4112 -4.2437 -4.2377 -4.2338 -4.2077 + -3.8490 -3.7066 -3.7019 -3.6994 -3.6969 -3.6654 -3.5249 -3.5206 + -3.5127 -3.3819 -3.1905 -3.0666 -3.0505 -3.0485 -2.5833 -2.5298 + -2.4683 -2.3698 -2.3174 -2.3100 -2.3022 -1.9766 -1.9643 -1.8879 + -1.8221 -1.7816 -1.2875 -1.1514 -0.9775 -0.8944 -0.2149 0.3047 + 0.3607 0.3753 0.4647 0.6055 0.6297 0.6592 0.8301 0.8469 + 0.9466 1.0266 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.4738 -12.4738 -11.9813 -11.9799 -11.9512 -11.9497 -11.2576 -11.2575 + -10.8299 -10.8280 -10.8118 -10.8097 -10.7927 -10.7924 -10.4335 -10.4333 + -10.0298 -10.0291 -9.3913 -9.3904 -9.3753 -9.3745 -9.3215 -9.3208 + -7.9046 -7.9046 -7.8940 -7.8938 -7.7810 -7.7809 -7.7599 -7.7599 + -7.0165 -7.0165 -6.2809 -6.2717 -6.2514 -6.2429 -6.0507 -6.0502 + -5.8045 -5.8041 -5.2415 -5.2386 -5.2336 -5.2313 -5.1835 -5.1832 + -5.1831 -5.1800 -5.1780 -5.1760 -4.8808 -4.8807 -4.7450 -4.7446 + -4.7375 -4.7360 -4.7112 -4.7103 -4.6226 -4.6217 -4.2876 -4.2870 + -4.1031 -4.0988 -4.0929 -4.0887 -4.0835 -4.0835 -3.5789 -3.5787 + -3.4489 -3.4437 -3.4400 -3.4348 -3.3932 -3.3931 -2.5092 -2.5086 + -2.1611 -2.1421 -2.0987 -2.0813 -2.0787 -2.0653 -2.0328 -2.0186 + -1.9931 -1.9929 -1.1768 -1.1563 -1.0699 -1.0489 0.0881 0.0881 + 0.4974 0.4993 0.7845 0.7848 0.8963 0.8965 0.9759 0.9761 + 1.1256 1.1283 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.8424 -12.8420 -11.8819 -11.8813 -11.5143 -11.5137 -11.1710 -11.1705 + -11.1532 -11.1531 -10.8604 -10.8595 -10.2215 -10.2209 -10.1765 -10.1761 + -10.1143 -10.1140 -9.7750 -9.7748 -8.9660 -8.9645 -8.6717 -8.6710 + -8.4261 -8.4256 -8.3983 -8.3961 -7.9259 -7.9256 -7.8597 -7.8596 + -7.5821 -7.5807 -7.3730 -7.3729 -6.9114 -6.9088 -6.4183 -6.4179 + -6.3271 -6.3264 -5.4019 -5.4004 -5.1977 -5.1963 -5.0918 -5.0915 + -4.9890 -4.9869 -4.6425 -4.6423 -4.4910 -4.4906 -4.4147 -4.4131 + -4.3591 -4.3586 -4.0615 -4.0610 -4.0353 -4.0350 -4.0195 -4.0187 + -3.6260 -3.6246 -3.5444 -3.5434 -3.5001 -3.4998 -3.4593 -3.4590 + -3.3088 -3.3082 -3.0177 -3.0171 -2.4999 -2.4950 -2.4865 -2.4862 + -2.3736 -2.3726 -2.2731 -2.2731 -2.1203 -2.1132 -1.9417 -1.9397 + -1.7792 -1.7774 -1.5444 -1.5431 -0.3847 -0.3766 -0.1592 -0.1573 + -0.0479 -0.0359 0.0118 0.0121 0.4802 0.4803 0.4906 0.4922 + 0.6025 0.6032 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7153 -12.7150 -11.7765 -11.7761 -11.7519 -11.7514 -11.4113 -11.4106 + -10.9135 -10.9131 -10.7818 -10.7815 -10.7379 -10.7370 -10.1051 -10.1045 + -10.0133 -10.0129 -9.6527 -9.6525 -9.2161 -9.2158 -8.9638 -8.9629 + -8.3370 -8.3365 -8.2732 -8.2727 -7.5926 -7.5914 -7.4559 -7.4556 + -7.4536 -7.4518 -7.1254 -7.1250 -6.8470 -6.8442 -5.9841 -5.9835 + -5.8514 -5.8510 -5.4516 -5.4504 -5.4308 -5.4299 -5.2595 -5.2583 + -5.0616 -5.0611 -4.9065 -4.9064 -4.6143 -4.6139 -4.4669 -4.4655 + -4.4184 -4.4178 -4.3375 -4.3372 -4.1037 -4.1023 -4.0539 -4.0525 + -3.9607 -3.9603 -3.6583 -3.6574 -3.6512 -3.6510 -3.5065 -3.5053 + -3.3924 -3.3918 -3.2679 -3.2668 -3.2246 -3.2242 -2.9873 -2.9871 + -2.4114 -2.4062 -2.3518 -2.3505 -2.0725 -2.0657 -1.9434 -1.9427 + -1.7117 -1.7097 -1.4867 -1.4852 -0.1976 -0.1918 -0.1682 -0.1598 + 0.2802 0.2824 0.7564 0.7565 0.8616 0.8620 0.9599 0.9612 + 1.0358 1.0373 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.3450 -12.3449 -12.3446 -12.3445 -11.3719 -11.3717 -11.3709 -11.3705 + -11.1430 -11.1430 -11.1424 -11.1422 -10.3993 -10.3991 -10.3976 -10.3972 + -9.7659 -9.7658 -9.7654 -9.7649 -9.3115 -9.3113 -9.3111 -9.3107 + -7.8527 -7.8527 -7.8525 -7.8522 -7.7840 -7.7837 -7.7816 -7.7814 + -6.8314 -6.8299 -6.8232 -6.8223 -6.0326 -6.0321 -6.0309 -6.0307 + -5.6841 -5.6836 -5.6827 -5.6824 -5.1497 -5.1493 -5.1486 -5.1483 + -5.0821 -5.0820 -5.0785 -5.0785 -4.7033 -4.7032 -4.7031 -4.7026 + -4.6589 -4.6576 -4.6576 -4.6567 -4.4060 -4.4052 -4.4030 -4.4026 + -4.2282 -4.2281 -4.2256 -4.2251 -3.8758 -3.8758 -3.8723 -3.8722 + -3.3248 -3.3246 -3.3231 -3.3229 -3.2339 -3.2337 -3.2332 -3.2331 + -2.1782 -2.1698 -2.1637 -2.1567 -2.0174 -2.0152 -2.0139 -2.0095 + -1.7025 -1.7021 -1.7021 -1.7012 -0.1912 -0.1900 -0.1759 -0.1712 + 0.8839 0.8845 0.8855 0.8855 1.0973 1.0975 1.0983 1.0986 + 1.1590 1.1603 + + the Fermi energy is -1.8958 ev + +! total energy = -473.81924497 Ry + Harris-Foulkes estimate = -473.81924498 Ry + estimated scf accuracy < 3.6E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2917.39684543 Ry + hartree contribution = 1489.95946335 Ry + xc contribution = -254.96976537 Ry + ewald contribution = 1208.59172105 Ry + smearing contrib. (-TS) = -0.00381857 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 3.778E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = 0.00042941 -0.02384217 0.00762822 + atom 2 type 2 force = 0.00042941 0.02384216 0.00762822 + atom 3 type 2 force = -0.00041000 -0.02383875 0.00761631 + atom 4 type 2 force = -0.00040998 0.02383874 0.00761631 + atom 5 type 2 force = -0.00036637 -0.02383993 0.00762784 + atom 6 type 2 force = -0.00036636 0.02383992 0.00762784 + atom 7 type 2 force = 0.00037861 -0.02383595 0.00762811 + atom 8 type 2 force = 0.00037861 0.02383595 0.00762811 + atom 9 type 2 force = -0.00036032 -0.02383721 0.00761429 + atom 10 type 2 force = -0.00036032 0.02383719 0.00761430 + atom 11 type 2 force = 0.00038020 -0.02383554 0.00761222 + atom 12 type 2 force = 0.00038018 0.02383553 0.00761220 + atom 13 type 2 force = 0.00043291 -0.02383838 0.00762956 + atom 14 type 2 force = 0.00043291 0.02383837 0.00762958 + atom 15 type 2 force = -0.00039170 -0.02384359 0.00763179 + atom 16 type 2 force = -0.00039171 0.02384357 0.00763178 + atom 17 type 1 force = -0.00110256 -0.00000000 -0.00183605 + atom 18 type 1 force = 0.00108154 0.00000001 -0.00180202 + atom 19 type 1 force = -0.00093850 -0.00000001 -0.00184316 + atom 20 type 1 force = 0.00090910 -0.00000002 -0.00180798 + atom 21 type 1 force = -0.00108822 0.00000001 -0.00179275 + atom 22 type 1 force = 0.00105493 0.00000001 -0.00183161 + atom 23 type 1 force = -0.00090924 0.00000000 -0.00181233 + atom 24 type 1 force = 0.00090189 -0.00000000 -0.00182471 + atom 25 type 1 force = -0.00003619 -0.00000003 -0.00969189 + atom 26 type 1 force = 0.00001199 0.00000009 -0.01015964 + atom 27 type 1 force = -0.00001094 -0.00000004 -0.00991509 + atom 28 type 1 force = 0.00004214 0.00000003 -0.01003312 + atom 29 type 1 force = 0.00020027 0.00000001 -0.00966669 + atom 30 type 1 force = 0.00006507 0.00000002 -0.01017374 + atom 31 type 1 force = 0.00002827 0.00000003 -0.00992380 + atom 32 type 1 force = 0.00007059 0.00000003 -0.01009528 + atom 33 type 1 force = 0.00006386 -0.00010592 0.00202611 + atom 34 type 1 force = 0.00003950 0.00010747 0.00195787 + atom 35 type 1 force = 0.00003308 -0.00003190 -0.00086010 + atom 36 type 1 force = 0.00003302 0.00003177 -0.00085990 + atom 37 type 1 force = 0.00006472 -0.00000676 -0.00097071 + atom 38 type 1 force = 0.00006494 0.00000677 -0.00097056 + atom 39 type 1 force = 0.00003947 -0.00010738 0.00195793 + atom 40 type 1 force = 0.00006393 0.00010592 0.00202616 + atom 41 type 1 force = 0.00251575 -0.00001147 -0.00140552 + atom 42 type 1 force = 0.00239730 -0.00005213 -0.00143031 + atom 43 type 1 force = -0.00233504 -0.00001917 -0.00143626 + atom 44 type 1 force = -0.00233512 0.00001918 -0.00143644 + atom 45 type 1 force = -0.00243384 -0.00001127 -0.00145354 + atom 46 type 1 force = -0.00243408 0.00001126 -0.00145377 + atom 47 type 1 force = 0.00239742 0.00005210 -0.00143037 + atom 48 type 1 force = 0.00251563 0.00001135 -0.00140554 + atom 49 type 1 force = 0.00686324 0.00000001 -0.00241313 + atom 50 type 1 force = -0.00719743 -0.00000003 -0.00233401 + atom 51 type 1 force = 0.01018598 -0.00000004 -0.00267525 + atom 52 type 1 force = -0.00930456 -0.00000001 -0.00273960 + atom 53 type 1 force = 0.00781257 0.00000011 -0.00259213 + atom 54 type 1 force = -0.00752146 0.00000012 -0.00243686 + atom 55 type 1 force = 0.00895503 -0.00000006 -0.00255226 + atom 56 type 1 force = -0.01094956 0.00000002 -0.00287861 + + Total force = 0.027257 Total SCF correction = 0.000056 + + number of scf cycles = 4 + number of bfgs steps = 3 + + energy old = -473.8183719827 Ry + energy new = -473.8192449733 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.264 + new trust radius = 0.0219056205 bohr + new conv_thr = 0.0000000175 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624982938 0.374960204 0.176673856 +Si 0.125008691 0.125034045 0.176659877 +Si 0.375001526 0.124967195 0.176512203 +Si 0.375001523 0.375032837 0.176512182 +Si 0.874983648 0.124987781 0.176491817 +Si 0.874983635 0.375012227 0.176491830 +Si 0.125008700 0.374965919 0.176659865 +Si 0.624982942 0.125039802 0.176673845 +Si 0.750639088 0.374990742 0.265554124 +Si 0.250582705 0.124997294 0.265539423 +Si 0.499437600 0.124993669 0.265546116 +Si 0.499437594 0.375006336 0.265546152 +Si -0.000577059 0.125002264 0.265535065 +Si -0.000576998 0.374997723 0.265535112 +Si 0.250582688 0.375002749 0.265539440 +Si 0.750639117 0.125009272 0.265554124 +Si 0.001909804 0.000000007 0.352587622 +Si 0.248029491 0.000000031 0.352600576 +Si 0.003442432 0.249999998 0.352563159 +Si 0.246702695 0.250000011 0.352532683 +Si 0.503080435 -0.000000002 0.352545226 +Si 0.747969650 -0.000000020 0.352573587 +Si 0.502245930 0.250000005 0.352557416 +Si 0.745428617 0.249999995 0.352513817 + + + + Writing output data file si.save + Check: negative starting charge= -0.004164 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004163 + + negative rho (up, down): 3.777E-03 0.000E+00 + + total cpu time spent up to now is 1074.7 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 4.0 + + negative rho (up, down): 3.779E-03 0.000E+00 + + total cpu time spent up to now is 1098.3 secs + + total energy = -473.82031452 Ry + Harris-Foulkes estimate = -473.82066904 Ry + estimated scf accuracy < 0.00057337 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.26E-07, avg # of iterations = 5.2 + + negative rho (up, down): 3.779E-03 0.000E+00 + + total cpu time spent up to now is 1118.6 secs + + total energy = -473.82006468 Ry + Harris-Foulkes estimate = -473.82089147 Ry + estimated scf accuracy < 0.00243590 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.26E-07, avg # of iterations = 5.2 + + negative rho (up, down): 3.779E-03 0.000E+00 + + total cpu time spent up to now is 1139.1 secs + + total energy = -473.81997270 Ry + Harris-Foulkes estimate = -473.82108024 Ry + estimated scf accuracy < 0.01319636 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.26E-07, avg # of iterations = 3.2 + + negative rho (up, down): 3.780E-03 0.000E+00 + + total cpu time spent up to now is 1155.6 secs + + total energy = -473.82046754 Ry + Harris-Foulkes estimate = -473.82064218 Ry + estimated scf accuracy < 0.00121893 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.26E-07, avg # of iterations = 2.3 + + negative rho (up, down): 3.780E-03 0.000E+00 + + total cpu time spent up to now is 1170.9 secs + + total energy = -473.82054207 Ry + Harris-Foulkes estimate = -473.82056633 Ry + estimated scf accuracy < 0.00010586 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.01E-08, avg # of iterations = 2.8 + + negative rho (up, down): 3.780E-03 0.000E+00 + + total cpu time spent up to now is 1186.4 secs + + total energy = -473.82053686 Ry + Harris-Foulkes estimate = -473.82058510 Ry + estimated scf accuracy < 0.00058625 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.01E-08, avg # of iterations = 1.2 + + negative rho (up, down): 3.780E-03 0.000E+00 + + total cpu time spent up to now is 1200.3 secs + + total energy = -473.82056069 Ry + Harris-Foulkes estimate = -473.82056193 Ry + estimated scf accuracy < 0.00000357 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.03E-09, avg # of iterations = 3.3 + + negative rho (up, down): 3.781E-03 0.000E+00 + + total cpu time spent up to now is 1220.1 secs + + total energy = -473.82056150 Ry + Harris-Foulkes estimate = -473.82056229 Ry + estimated scf accuracy < 0.00000259 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.47E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.781E-03 0.000E+00 + + total cpu time spent up to now is 1235.0 secs + + total energy = -473.82056183 Ry + Harris-Foulkes estimate = -473.82056203 Ry + estimated scf accuracy < 0.00000078 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.41E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.781E-03 0.000E+00 + + total cpu time spent up to now is 1249.8 secs + + total energy = -473.82056190 Ry + Harris-Foulkes estimate = -473.82056197 Ry + estimated scf accuracy < 0.00000019 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.07E-10, avg # of iterations = 2.5 + + negative rho (up, down): 3.781E-03 0.000E+00 + + total cpu time spent up to now is 1266.4 secs + + total energy = -473.82056193 Ry + Harris-Foulkes estimate = -473.82056197 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.70E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.781E-03 0.000E+00 + + total cpu time spent up to now is 1281.0 secs + + total energy = -473.82056194 Ry + Harris-Foulkes estimate = -473.82056196 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.46E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.781E-03 0.000E+00 + + total cpu time spent up to now is 1295.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -12.9720 -12.4856 -12.4517 -11.6277 -11.3272 -11.3014 -11.2870 -11.2333 + -11.2110 -10.9786 -10.7979 -10.7754 -10.7640 -10.7451 -10.4241 -9.8734 + -9.8586 -9.7801 -9.5086 -9.3520 -9.2797 -9.2180 -9.0552 -8.7976 + -8.7414 -8.3542 -8.0786 -8.0575 -7.9434 -7.9207 -7.9126 -7.8954 + -7.7980 -7.3915 -7.3718 -7.3692 -7.0457 -6.4375 -6.3980 -6.3971 + -6.2688 -6.2391 -6.2379 -5.5118 -5.1462 -4.9106 -4.8082 -4.7860 + -4.7644 -4.7119 -4.6304 -4.6146 -4.5867 -4.5840 -4.5830 -4.5508 + -4.5099 -4.4742 -4.4603 -4.1552 -4.1262 -4.1232 -4.0771 -4.0727 + -4.0058 -3.9418 -3.8242 -3.7978 -3.3704 -3.2434 -3.1916 -3.1745 + -2.9178 -2.8572 -2.6999 -2.6843 -2.6230 -2.4758 -2.4264 -2.4110 + -2.4078 -2.3546 -2.3301 -2.3007 -2.2778 -2.0354 -2.0041 -1.9071 + -1.8728 -1.8365 -1.2230 -1.0869 -1.0410 -0.9794 -0.4596 -0.3084 + -0.1044 0.1742 0.1827 0.2292 0.2406 0.2529 0.3225 0.3731 + 0.6429 0.7023 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8450 -12.3574 -12.3240 -11.9075 -11.5258 -11.4061 -11.3781 -11.1923 + -11.1245 -11.1028 -11.0404 -10.8431 -10.5589 -10.5425 -10.3194 -10.1496 + -9.8349 -9.7504 -9.7349 -9.6590 -9.6403 -9.0301 -8.9151 -8.8815 + -8.4489 -8.3267 -8.2974 -8.2788 -7.7895 -7.6832 -7.4796 -7.4312 + -7.4248 -7.1760 -7.1394 -7.1084 -6.9875 -6.2061 -6.1741 -5.9574 + -5.9312 -5.9304 -5.8501 -5.5709 -5.3828 -5.1769 -5.0349 -5.0298 + -4.9776 -4.9378 -4.9097 -4.8873 -4.8441 -4.8257 -4.6725 -4.5297 + -4.4480 -4.4392 -4.4328 -4.4147 -4.2450 -4.2391 -4.2344 -4.2126 + -3.8464 -3.7070 -3.7039 -3.7005 -3.7002 -3.6653 -3.5264 -3.5224 + -3.5137 -3.4031 -3.1863 -3.0813 -3.0629 -3.0600 -2.5827 -2.5272 + -2.4676 -2.3704 -2.3059 -2.3029 -2.2977 -1.9761 -1.9654 -1.8698 + -1.8108 -1.7703 -1.3015 -1.1403 -0.9775 -0.8833 -0.2120 0.3047 + 0.3642 0.3763 0.4631 0.6039 0.6259 0.6602 0.8256 0.8473 + 0.9537 1.0235 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.4750 -12.4750 -11.9840 -11.9819 -11.9523 -11.9501 -11.2615 -11.2615 + -10.8358 -10.8336 -10.8162 -10.8137 -10.7929 -10.7927 -10.4449 -10.4445 + -10.0307 -10.0297 -9.3972 -9.3960 -9.3786 -9.3777 -9.3264 -9.3254 + -7.9048 -7.9012 -7.8945 -7.8905 -7.7802 -7.7801 -7.7588 -7.7587 + -7.0124 -7.0124 -6.2865 -6.2757 -6.2470 -6.2372 -6.0556 -6.0549 + -5.8069 -5.8062 -5.2419 -5.2379 -5.2345 -5.2316 -5.1899 -5.1888 + -5.1881 -5.1869 -5.1831 -5.1819 -4.8848 -4.8846 -4.7493 -4.7488 + -4.7387 -4.7369 -4.7084 -4.7075 -4.6228 -4.6215 -4.2876 -4.2869 + -4.1059 -4.1009 -4.0948 -4.0924 -4.0919 -4.0894 -3.5756 -3.5754 + -3.4538 -3.4473 -3.4455 -3.4390 -3.3977 -3.3974 -2.5077 -2.5068 + -2.1692 -2.1461 -2.1009 -2.0796 -2.0658 -2.0497 -2.0182 -2.0021 + -1.9834 -1.9830 -1.1847 -1.1612 -1.0605 -1.0364 0.0920 0.0921 + 0.4973 0.4998 0.7868 0.7869 0.9009 0.9011 0.9770 0.9773 + 1.1087 1.1350 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.8442 -12.8438 -11.8841 -11.8838 -11.5203 -11.5194 -11.1713 -11.1707 + -11.1526 -11.1524 -10.8697 -10.8691 -10.2226 -10.2219 -10.1766 -10.1762 + -10.1148 -10.1146 -9.7786 -9.7784 -8.9781 -8.9760 -8.6742 -8.6734 + -8.4330 -8.4323 -8.4087 -8.4068 -7.9266 -7.9262 -7.8705 -7.8704 + -7.5794 -7.5777 -7.3675 -7.3674 -6.9052 -6.9022 -6.4193 -6.4187 + -6.3263 -6.3255 -5.3990 -5.3971 -5.1931 -5.1915 -5.0911 -5.0908 + -4.9878 -4.9854 -4.6423 -4.6421 -4.4875 -4.4871 -4.4184 -4.4164 + -4.3606 -4.3601 -4.0653 -4.0648 -4.0316 -4.0311 -4.0222 -4.0213 + -3.6188 -3.6173 -3.5444 -3.5435 -3.4997 -3.4993 -3.4610 -3.4605 + -3.3181 -3.3173 -3.0260 -3.0257 -2.5044 -2.5037 -2.4974 -2.4918 + -2.3681 -2.3670 -2.2862 -2.2861 -2.1133 -2.1051 -1.9427 -1.9405 + -1.7699 -1.7677 -1.5356 -1.5340 -0.3872 -0.3782 -0.1619 -0.1596 + -0.0504 -0.0375 0.0093 0.0095 0.4781 0.4785 0.4834 0.4848 + 0.6026 0.6034 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7171 -12.7167 -11.7771 -11.7767 -11.7540 -11.7537 -11.4169 -11.4160 + -10.9150 -10.9144 -10.7829 -10.7828 -10.7468 -10.7462 -10.1065 -10.1058 + -10.0166 -10.0165 -9.6565 -9.6563 -9.2212 -9.2208 -8.9727 -8.9715 + -8.3394 -8.3390 -8.2756 -8.2751 -7.5899 -7.5884 -7.4609 -7.4595 + -7.4495 -7.4490 -7.1327 -7.1322 -6.8408 -6.8376 -5.9834 -5.9827 + -5.8533 -5.8528 -5.4502 -5.4488 -5.4323 -5.4313 -5.2563 -5.2549 + -5.0625 -5.0619 -4.9056 -4.9056 -4.6181 -4.6177 -4.4674 -4.4659 + -4.4206 -4.4198 -4.3410 -4.3406 -4.1066 -4.1049 -4.0511 -4.0494 + -3.9641 -3.9638 -3.6592 -3.6580 -3.6533 -3.6530 -3.5070 -3.5053 + -3.3926 -3.3923 -3.2666 -3.2650 -3.2395 -3.2382 -2.9993 -2.9990 + -2.4123 -2.4063 -2.3413 -2.3396 -2.0664 -2.0586 -1.9425 -1.9417 + -1.7029 -1.7005 -1.4779 -1.4761 -0.1964 -0.1908 -0.1696 -0.1608 + 0.2787 0.2813 0.7520 0.7522 0.8627 0.8631 0.9665 0.9679 + 1.0385 1.0400 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.3463 -12.3463 -12.3459 -12.3458 -11.3737 -11.3736 -11.3727 -11.3724 + -11.1474 -11.1473 -11.1465 -11.1464 -10.4068 -10.4066 -10.4051 -10.4047 + -9.7684 -9.7681 -9.7678 -9.7672 -9.3163 -9.3162 -9.3159 -9.3153 + -7.8522 -7.8522 -7.8519 -7.8518 -7.7825 -7.7823 -7.7801 -7.7797 + -6.8281 -6.8263 -6.8192 -6.8181 -6.0371 -6.0365 -6.0353 -6.0351 + -5.6871 -5.6864 -5.6856 -5.6851 -5.1544 -5.1539 -5.1533 -5.1529 + -5.0858 -5.0855 -5.0819 -5.0818 -4.7059 -4.7058 -4.7055 -4.7051 + -4.6571 -4.6557 -4.6554 -4.6544 -4.4072 -4.4061 -4.4039 -4.4033 + -4.2307 -4.2305 -4.2280 -4.2274 -3.8825 -3.8824 -3.8786 -3.8785 + -3.3238 -3.3234 -3.3218 -3.3217 -3.2372 -3.2370 -3.2365 -3.2364 + -2.1773 -2.1659 -2.1624 -2.1516 -2.0080 -2.0048 -2.0043 -1.9981 + -1.6969 -1.6963 -1.6963 -1.6952 -0.1909 -0.1899 -0.1752 -0.1697 + 0.8881 0.8887 0.8897 0.8898 1.1017 1.1019 1.1027 1.1030 + 1.1621 1.1636 + + the Fermi energy is -1.8874 ev + +! total energy = -473.82056194 Ry + Harris-Foulkes estimate = -473.82056195 Ry + estimated scf accuracy < 0.00000002 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2918.96428623 Ry + hartree contribution = 1490.74408343 Ry + xc contribution = -254.98655468 Ry + ewald contribution = 1209.38964736 Ry + smearing contrib. (-TS) = -0.00345181 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 3.781E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = 0.00052498 -0.02382777 0.00764802 + atom 2 type 2 force = 0.00052502 0.02382777 0.00764801 + atom 3 type 2 force = -0.00050367 -0.02382455 0.00763417 + atom 4 type 2 force = -0.00050365 0.02382454 0.00763415 + atom 5 type 2 force = -0.00045481 -0.02382446 0.00764432 + atom 6 type 2 force = -0.00045482 0.02382444 0.00764434 + atom 7 type 2 force = 0.00047403 -0.02382007 0.00764384 + atom 8 type 2 force = 0.00047404 0.02382005 0.00764383 + atom 9 type 2 force = -0.00045142 -0.02382162 0.00763035 + atom 10 type 2 force = -0.00045140 0.02382161 0.00763035 + atom 11 type 2 force = 0.00047429 -0.02381897 0.00762852 + atom 12 type 2 force = 0.00047432 0.02381895 0.00762853 + atom 13 type 2 force = 0.00052948 -0.02382427 0.00764832 + atom 14 type 2 force = 0.00052949 0.02382424 0.00764831 + atom 15 type 2 force = -0.00048447 -0.02382969 0.00765004 + atom 16 type 2 force = -0.00048449 0.02382971 0.00765002 + atom 17 type 1 force = -0.00135290 0.00000001 -0.00189997 + atom 18 type 1 force = 0.00132856 -0.00000003 -0.00185666 + atom 19 type 1 force = -0.00117609 -0.00000001 -0.00191107 + atom 20 type 1 force = 0.00113994 0.00000001 -0.00186534 + atom 21 type 1 force = -0.00133040 0.00000000 -0.00184762 + atom 22 type 1 force = 0.00130319 -0.00000003 -0.00189683 + atom 23 type 1 force = -0.00114128 -0.00000001 -0.00187420 + atom 24 type 1 force = 0.00113722 0.00000000 -0.00189091 + atom 25 type 1 force = -0.00004986 -0.00000005 -0.00972580 + atom 26 type 1 force = 0.00001634 0.00000014 -0.01058692 + atom 27 type 1 force = -0.00000448 -0.00000021 -0.01006641 + atom 28 type 1 force = 0.00007264 -0.00000002 -0.01038295 + atom 29 type 1 force = 0.00023478 -0.00000000 -0.00967268 + atom 30 type 1 force = 0.00005088 -0.00000002 -0.01061413 + atom 31 type 1 force = 0.00002296 0.00000005 -0.01006705 + atom 32 type 1 force = 0.00006889 0.00000003 -0.01050282 + atom 33 type 1 force = 0.00016418 -0.00005165 0.00371104 + atom 34 type 1 force = 0.00004409 0.00007237 0.00364997 + atom 35 type 1 force = 0.00004383 0.00006864 -0.00061202 + atom 36 type 1 force = 0.00004383 -0.00006885 -0.00061176 + atom 37 type 1 force = 0.00016258 0.00004358 -0.00073010 + atom 38 type 1 force = 0.00016287 -0.00004359 -0.00072992 + atom 39 type 1 force = 0.00004401 -0.00007220 0.00365004 + atom 40 type 1 force = 0.00016427 0.00005160 0.00371109 + atom 41 type 1 force = 0.00214231 0.00002122 -0.00364146 + atom 42 type 1 force = 0.00214560 -0.00008809 -0.00364407 + atom 43 type 1 force = -0.00209573 -0.00001253 -0.00368276 + atom 44 type 1 force = -0.00209573 0.00001256 -0.00368293 + atom 45 type 1 force = -0.00222217 -0.00002571 -0.00366047 + atom 46 type 1 force = -0.00222256 0.00002592 -0.00366081 + atom 47 type 1 force = 0.00214582 0.00008805 -0.00364411 + atom 48 type 1 force = 0.00214222 -0.00002138 -0.00364148 + atom 49 type 1 force = 0.00872372 0.00000001 -0.00085053 + atom 50 type 1 force = -0.00909890 -0.00000007 -0.00074770 + atom 51 type 1 force = 0.01264840 -0.00000007 -0.00124775 + atom 52 type 1 force = -0.01162306 0.00000006 -0.00123959 + atom 53 type 1 force = 0.00977126 0.00000008 -0.00101794 + atom 54 type 1 force = -0.00942443 0.00000016 -0.00083349 + atom 55 type 1 force = 0.01117982 -0.00000004 -0.00100253 + atom 56 type 1 force = -0.01348355 0.00000014 -0.00143448 + + Total force = 0.033977 Total SCF correction = 0.000123 + + number of scf cycles = 5 + number of bfgs steps = 4 + + energy old = -473.8192449733 Ry + energy new = -473.8205619372 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.433 + new trust radius = 0.0328584308 bohr + new conv_thr = 0.0000000263 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624972810 0.374936539 0.176616996 +Si 0.125013627 0.125054237 0.176594274 +Si 0.375002730 0.124947304 0.176355554 +Si 0.375002727 0.375052746 0.176355524 +Si 0.874974067 0.124979876 0.176322700 +Si 0.874974050 0.375020145 0.176322727 +Si 0.125013649 0.374945704 0.176594259 +Si 0.624972820 0.125063466 0.176616983 +Si 0.751021127 0.374984914 0.265783289 +Si 0.250930381 0.124995475 0.265760296 +Si 0.499101664 0.124989632 0.265771138 +Si 0.499101648 0.375010369 0.265771185 +Si -0.000921647 0.125004013 0.265752832 +Si -0.000921552 0.374995952 0.265752899 +Si 0.250930345 0.375004600 0.265760316 +Si 0.751021163 0.125015105 0.265783284 +Si 0.002451720 0.000000012 0.352009475 +Si 0.247452091 0.000000047 0.352029965 +Si 0.004301094 0.249999999 0.351971885 +Si 0.245930655 0.250000017 0.351922410 +Si 0.503723844 0.000000005 0.351942185 +Si 0.747355108 -0.000000039 0.351986868 +Si 0.502987869 0.250000009 0.351962096 +Si 0.744491546 0.249999995 0.351893130 + + + + Writing output data file si.save + Check: negative starting charge= -0.004163 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004165 + + negative rho (up, down): 3.784E-03 0.000E+00 + + total cpu time spent up to now is 1301.8 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 4.0 + + negative rho (up, down): 3.787E-03 0.000E+00 + + total cpu time spent up to now is 1327.4 secs + + total energy = -473.82205754 Ry + Harris-Foulkes estimate = -473.82269483 Ry + estimated scf accuracy < 0.00103443 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.88E-07, avg # of iterations = 4.2 + + negative rho (up, down): 3.786E-03 0.000E+00 + + total cpu time spent up to now is 1347.5 secs + + total energy = -473.82169785 Ry + Harris-Foulkes estimate = -473.82302982 Ry + estimated scf accuracy < 0.00369255 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.88E-07, avg # of iterations = 7.5 + + negative rho (up, down): 3.786E-03 0.000E+00 + + total cpu time spent up to now is 1370.7 secs + + total energy = -473.82170787 Ry + Harris-Foulkes estimate = -473.82313461 Ry + estimated scf accuracy < 0.01413827 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.88E-07, avg # of iterations = 5.3 + + negative rho (up, down): 3.787E-03 0.000E+00 + + total cpu time spent up to now is 1388.5 secs + + total energy = -473.82228188 Ry + Harris-Foulkes estimate = -473.82267562 Ry + estimated scf accuracy < 0.00326664 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.88E-07, avg # of iterations = 2.3 + + negative rho (up, down): 3.787E-03 0.000E+00 + + total cpu time spent up to now is 1403.8 secs + + total energy = -473.82247051 Ry + Harris-Foulkes estimate = -473.82249523 Ry + estimated scf accuracy < 0.00007374 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.19E-08, avg # of iterations = 3.2 + + negative rho (up, down): 3.787E-03 0.000E+00 + + total cpu time spent up to now is 1421.5 secs + + total energy = -473.82245499 Ry + Harris-Foulkes estimate = -473.82252050 Ry + estimated scf accuracy < 0.00072061 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.19E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.787E-03 0.000E+00 + + total cpu time spent up to now is 1436.3 secs + + total energy = -473.82248825 Ry + Harris-Foulkes estimate = -473.82249310 Ry + estimated scf accuracy < 0.00002724 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.55E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.788E-03 0.000E+00 + + total cpu time spent up to now is 1451.0 secs + + total energy = -473.82249017 Ry + Harris-Foulkes estimate = -473.82249155 Ry + estimated scf accuracy < 0.00000423 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.40E-09, avg # of iterations = 2.8 + + negative rho (up, down): 3.788E-03 0.000E+00 + + total cpu time spent up to now is 1467.3 secs + + total energy = -473.82249084 Ry + Harris-Foulkes estimate = -473.82249134 Ry + estimated scf accuracy < 0.00000189 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.07E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.788E-03 0.000E+00 + + total cpu time spent up to now is 1481.9 secs + + total energy = -473.82249104 Ry + Harris-Foulkes estimate = -473.82249117 Ry + estimated scf accuracy < 0.00000037 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.13E-10, avg # of iterations = 2.8 + + negative rho (up, down): 3.788E-03 0.000E+00 + + total cpu time spent up to now is 1498.9 secs + + total energy = -473.82249108 Ry + Harris-Foulkes estimate = -473.82249119 Ry + estimated scf accuracy < 0.00000039 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.13E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.788E-03 0.000E+00 + + total cpu time spent up to now is 1513.6 secs + + total energy = -473.82249113 Ry + Harris-Foulkes estimate = -473.82249115 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.28E-11, avg # of iterations = 2.5 + + negative rho (up, down): 3.788E-03 0.000E+00 + + total cpu time spent up to now is 1529.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -12.9745 -12.4897 -12.4538 -11.6364 -11.3279 -11.3016 -11.2857 -11.2452 + -11.2197 -10.9979 -10.8006 -10.7731 -10.7595 -10.7486 -10.4244 -9.8796 + -9.8625 -9.7855 -9.5077 -9.3486 -9.2813 -9.2296 -9.0735 -8.8213 + -8.7532 -8.3749 -8.0827 -8.0576 -7.9627 -7.9337 -7.9134 -7.9118 + -7.7945 -7.3824 -7.3652 -7.3609 -7.0353 -6.4392 -6.3972 -6.3958 + -6.2682 -6.2369 -6.2250 -5.5042 -5.1451 -4.9119 -4.8085 -4.7870 + -4.7568 -4.7161 -4.6245 -4.6049 -4.5908 -4.5815 -4.5814 -4.5435 + -4.5041 -4.4733 -4.4567 -4.1612 -4.1328 -4.1242 -4.0748 -4.0717 + -4.0094 -3.9376 -3.8312 -3.8011 -3.3847 -3.2421 -3.2065 -3.1883 + -2.9220 -2.8454 -2.7238 -2.6995 -2.6225 -2.4792 -2.4296 -2.3968 + -2.3945 -2.3787 -2.3491 -2.2971 -2.2960 -2.0364 -2.0056 -1.8783 + -1.8523 -1.8169 -1.2483 -1.0896 -1.0250 -0.9617 -0.4641 -0.3078 + -0.1049 0.1682 0.1767 0.2203 0.2432 0.2438 0.3239 0.3649 + 0.6379 0.6877 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8474 -12.3612 -12.3259 -11.9082 -11.5339 -11.4074 -11.3790 -11.1928 + -11.1357 -11.1110 -11.0423 -10.8620 -10.5615 -10.5458 -10.3198 -10.1494 + -9.8466 -9.7570 -9.7390 -9.6648 -9.6447 -9.0440 -8.9307 -8.8909 + -8.4463 -8.3329 -8.2990 -8.2828 -7.7859 -7.6937 -7.4721 -7.4219 + -7.4211 -7.1871 -7.1550 -7.1155 -6.9768 -6.2061 -6.1597 -5.9562 + -5.9310 -5.9293 -5.8535 -5.5660 -5.3865 -5.1804 -5.0343 -5.0264 + -4.9763 -4.9362 -4.9095 -4.8865 -4.8484 -4.8232 -4.6832 -4.5340 + -4.4460 -4.4407 -4.4320 -4.4197 -4.2536 -4.2394 -4.2306 -4.2199 + -3.8419 -3.7078 -3.7069 -3.7061 -3.7007 -3.6650 -3.5284 -3.5251 + -3.5157 -3.4353 -3.1794 -3.1031 -3.0818 -3.0777 -2.5815 -2.5228 + -2.4687 -2.3716 -2.2956 -2.2893 -2.2849 -1.9781 -1.9671 -1.8419 + -1.7931 -1.7512 -1.3225 -1.1249 -0.9766 -0.8677 -0.2076 0.3048 + 0.3694 0.3778 0.4605 0.6011 0.6199 0.6612 0.8171 0.8486 + 0.9647 1.0188 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.4769 -12.4768 -11.9874 -11.9843 -11.9544 -11.9512 -11.2677 -11.2676 + -10.8448 -10.8419 -10.8233 -10.8202 -10.7933 -10.7930 -10.4626 -10.4619 + -10.0318 -10.0303 -9.4058 -9.4041 -9.3841 -9.3827 -9.3339 -9.3324 + -7.9071 -7.8989 -7.8922 -7.8834 -7.7785 -7.7784 -7.7576 -7.7574 + -7.0061 -7.0059 -6.2951 -6.2820 -6.2406 -6.2289 -6.0634 -6.0624 + -5.8104 -5.8095 -5.2430 -5.2373 -5.2367 -5.2325 -5.1996 -5.1979 + -5.1959 -5.1957 -5.1902 -5.1900 -4.8911 -4.8906 -4.7560 -4.7552 + -4.7401 -4.7377 -4.7043 -4.7034 -4.6230 -4.6211 -4.2878 -4.2866 + -4.1109 -4.1073 -4.1046 -4.1023 -4.0961 -4.0905 -3.5703 -3.5701 + -3.4606 -3.4541 -3.4521 -3.4458 -3.4042 -3.4037 -2.5051 -2.5039 + -2.1829 -2.1533 -2.1047 -2.0775 -2.0451 -2.0260 -1.9955 -1.9771 + -1.9680 -1.9674 -1.1959 -1.1681 -1.0473 -1.0188 0.0981 0.0983 + 0.4968 0.5002 0.7900 0.7901 0.9080 0.9084 0.9783 0.9788 + 1.1107 1.1141 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.8470 -12.8465 -11.8877 -11.8874 -11.5295 -11.5282 -11.1716 -11.1708 + -11.1515 -11.1512 -10.8841 -10.8837 -10.2241 -10.2233 -10.1767 -10.1762 + -10.1160 -10.1148 -9.7840 -9.7838 -8.9974 -8.9943 -8.6783 -8.6776 + -8.4436 -8.4427 -8.4247 -8.4231 -7.9276 -7.9272 -7.8873 -7.8870 + -7.5754 -7.5734 -7.3589 -7.3586 -6.8956 -6.8918 -6.4205 -6.4197 + -6.3248 -6.3239 -5.3947 -5.3923 -5.1854 -5.1834 -5.0898 -5.0894 + -4.9859 -4.9829 -4.6420 -4.6417 -4.4821 -4.4817 -4.4241 -4.4212 + -4.3633 -4.3627 -4.0713 -4.0707 -4.0261 -4.0257 -4.0250 -4.0250 + -3.6071 -3.6054 -3.5444 -3.5437 -3.4990 -3.4985 -3.4636 -3.4630 + -3.3326 -3.3314 -3.0396 -3.0394 -2.5310 -2.5297 -2.4949 -2.4880 + -2.3592 -2.3577 -2.3059 -2.3056 -2.1037 -2.0937 -1.9450 -1.9423 + -1.7550 -1.7522 -1.5220 -1.5199 -0.3912 -0.3811 -0.1662 -0.1634 + -0.0548 -0.0406 0.0052 0.0056 0.4710 0.4723 0.4756 0.4758 + 0.6026 0.6037 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7196 -12.7191 -11.7780 -11.7775 -11.7574 -11.7570 -11.4255 -11.4243 + -10.9172 -10.9164 -10.7848 -10.7843 -10.7606 -10.7603 -10.1083 -10.1076 + -10.0220 -10.0218 -9.6623 -9.6620 -9.2288 -9.2282 -8.9868 -8.9850 + -8.3431 -8.3428 -8.2794 -8.2787 -7.5861 -7.5841 -7.4696 -7.4678 + -7.4424 -7.4420 -7.1439 -7.1433 -6.8312 -6.8272 -5.9821 -5.9812 + -5.8559 -5.8554 -5.4482 -5.4465 -5.4343 -5.4332 -5.2511 -5.2494 + -5.0640 -5.0632 -4.9043 -4.9043 -4.6243 -4.6239 -4.4680 -4.4662 + -4.4244 -4.4235 -4.3461 -4.3455 -4.1111 -4.1087 -4.0463 -4.0441 + -3.9696 -3.9695 -3.6656 -3.6645 -3.6515 -3.6511 -3.5075 -3.5051 + -3.3930 -3.3929 -3.2677 -3.2636 -3.2598 -3.2557 -3.0174 -3.0169 + -2.4148 -2.4074 -2.3246 -2.3225 -2.0583 -2.0488 -1.9415 -1.9405 + -1.6890 -1.6859 -1.4643 -1.4618 -0.1950 -0.1904 -0.1716 -0.1625 + 0.2763 0.2795 0.7446 0.7450 0.8648 0.8653 0.9766 0.9783 + 1.0426 1.0442 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.3483 -12.3482 -12.3479 -12.3476 -11.3766 -11.3765 -11.3754 -11.3753 + -11.1540 -11.1539 -11.1528 -11.1528 -10.4185 -10.4183 -10.4166 -10.4163 + -9.7718 -9.7714 -9.7712 -9.7703 -9.3238 -9.3236 -9.3231 -9.3222 + -7.8515 -7.8514 -7.8513 -7.8508 -7.7801 -7.7799 -7.7776 -7.7767 + -6.8232 -6.8207 -6.8130 -6.8119 -6.0444 -6.0437 -6.0423 -6.0419 + -5.6917 -5.6906 -5.6901 -5.6892 -5.1616 -5.1610 -5.1604 -5.1598 + -5.0917 -5.0910 -5.0871 -5.0871 -4.7097 -4.7097 -4.7091 -4.7088 + -4.6543 -4.6529 -4.6520 -4.6508 -4.4088 -4.4072 -4.4052 -4.4042 + -4.2345 -4.2340 -4.2315 -4.2307 -3.8923 -3.8920 -3.8879 -3.8878 + -3.3222 -3.3215 -3.3198 -3.3197 -3.2419 -3.2417 -3.2414 -3.2412 + -2.1778 -2.1625 -2.1615 -2.1451 -1.9925 -1.9885 -1.9876 -1.9795 + -1.6882 -1.6875 -1.6872 -1.6858 -0.1907 -0.1902 -0.1744 -0.1678 + 0.8944 0.8952 0.8962 0.8964 1.1083 1.1083 1.1092 1.1093 + 1.1666 1.1685 + + the Fermi energy is -1.8729 ev + +! total energy = -473.82249112 Ry + Harris-Foulkes estimate = -473.82249114 Ry + estimated scf accuracy < 0.00000003 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2921.34530918 Ry + hartree contribution = 1491.93555774 Ry + xc contribution = -255.01292799 Ry + ewald contribution = 1210.60302704 Ry + smearing contrib. (-TS) = -0.00283873 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 3.788E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = 0.00065235 -0.02380554 0.00767693 + atom 2 type 2 force = 0.00065234 0.02380556 0.00767690 + atom 3 type 2 force = -0.00063056 -0.02380242 0.00766022 + atom 4 type 2 force = -0.00063054 0.02380240 0.00766018 + atom 5 type 2 force = -0.00057571 -0.02379991 0.00766744 + atom 6 type 2 force = -0.00057574 0.02379991 0.00766744 + atom 7 type 2 force = 0.00060370 -0.02379584 0.00766431 + atom 8 type 2 force = 0.00060366 0.02379586 0.00766427 + atom 9 type 2 force = -0.00057747 -0.02379682 0.00765197 + atom 10 type 2 force = -0.00057746 0.02379681 0.00765197 + atom 11 type 2 force = 0.00060204 -0.02379315 0.00765131 + atom 12 type 2 force = 0.00060206 0.02379317 0.00765133 + atom 13 type 2 force = 0.00065761 -0.02380290 0.00767374 + atom 14 type 2 force = 0.00065763 0.02380291 0.00767373 + atom 15 type 2 force = -0.00061007 -0.02380812 0.00767565 + atom 16 type 2 force = -0.00061008 0.02380810 0.00767565 + atom 17 type 1 force = -0.00169513 -0.00000007 -0.00199128 + atom 18 type 1 force = 0.00166788 -0.00000002 -0.00193715 + atom 19 type 1 force = -0.00150774 0.00000000 -0.00201068 + atom 20 type 1 force = 0.00146329 0.00000004 -0.00195218 + atom 21 type 1 force = -0.00166197 0.00000004 -0.00193008 + atom 22 type 1 force = 0.00164235 0.00000002 -0.00199368 + atom 23 type 1 force = -0.00146776 -0.00000000 -0.00196882 + atom 24 type 1 force = 0.00146784 -0.00000002 -0.00199125 + atom 25 type 1 force = -0.00007032 -0.00000015 -0.00979598 + atom 26 type 1 force = 0.00002000 0.00000023 -0.01122504 + atom 27 type 1 force = 0.00000720 -0.00000022 -0.01031509 + atom 28 type 1 force = 0.00011933 0.00000013 -0.01090305 + atom 29 type 1 force = 0.00028191 0.00000003 -0.00970061 + atom 30 type 1 force = 0.00002292 0.00000007 -0.01126572 + atom 31 type 1 force = 0.00000896 0.00000002 -0.01030158 + atom 32 type 1 force = 0.00005925 0.00000007 -0.01110810 + atom 33 type 1 force = 0.00030964 0.00003766 0.00625898 + atom 34 type 1 force = 0.00004121 0.00001638 0.00621818 + atom 35 type 1 force = 0.00006083 0.00024280 -0.00019596 + atom 36 type 1 force = 0.00006070 -0.00024306 -0.00019552 + atom 37 type 1 force = 0.00032856 0.00014155 -0.00031773 + atom 38 type 1 force = 0.00032900 -0.00014168 -0.00031752 + atom 39 type 1 force = 0.00004112 -0.00001604 0.00621821 + atom 40 type 1 force = 0.00030979 -0.00003767 0.00625897 + atom 41 type 1 force = 0.00146754 0.00004879 -0.00712688 + atom 42 type 1 force = 0.00166988 -0.00014038 -0.00711604 + atom 43 type 1 force = -0.00163455 0.00000810 -0.00721440 + atom 44 type 1 force = -0.00163457 -0.00000801 -0.00721475 + atom 45 type 1 force = -0.00180935 -0.00003866 -0.00711336 + atom 46 type 1 force = -0.00180993 0.00003893 -0.00711385 + atom 47 type 1 force = 0.00167021 0.00014043 -0.00711609 + atom 48 type 1 force = 0.00146736 -0.00004919 -0.00712690 + atom 49 type 1 force = 0.01142990 -0.00000003 0.00164161 + atom 50 type 1 force = -0.01188561 -0.00000011 0.00175855 + atom 51 type 1 force = 0.01626263 -0.00000026 0.00099329 + atom 52 type 1 force = -0.01503187 0.00000004 0.00111649 + atom 53 type 1 force = 0.01262605 0.00000003 0.00148616 + atom 54 type 1 force = -0.01218158 0.00000023 0.00170420 + atom 55 type 1 force = 0.01444342 -0.00000013 0.00145583 + atom 56 type 1 force = -0.01713216 0.00000009 0.00080575 + + Total force = 0.046634 Total SCF correction = 0.000166 + + number of scf cycles = 6 + number of bfgs steps = 5 + + energy old = -473.8205619372 Ry + energy new = -473.8224911212 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0492876462 bohr + new conv_thr = 0.0000000343 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624957727 0.374901466 0.176535983 +Si 0.125020812 0.125084368 0.176500746 +Si 0.375004448 0.124918877 0.176122358 +Si 0.375004438 0.375081203 0.176122317 +Si 0.874960692 0.124969424 0.176071218 +Si 0.874960667 0.375030608 0.176071264 +Si 0.125020849 0.374915542 0.176500721 +Si 0.624957745 0.125098543 0.176535963 +Si 0.751588539 0.374975585 0.266115918 +Si 0.251447687 0.124992845 0.266079506 +Si 0.498602328 0.124984216 0.266095943 +Si 0.498602296 0.375015786 0.266096005 +Si -0.001434428 0.125006721 0.266068038 +Si -0.001434281 0.374993212 0.266068139 +Si 0.251447629 0.375007277 0.266079533 +Si 0.751588585 0.125024435 0.266115910 +Si 0.003269171 0.000000017 0.351153688 +Si 0.246580021 0.000000073 0.351184819 +Si 0.005597134 0.249999995 0.351093167 +Si 0.244764787 0.250000021 0.351016102 +Si 0.504694299 0.000000011 0.351048592 +Si 0.746429360 -0.000000064 0.351117826 +Si 0.504107695 0.250000010 0.351079411 +Si 0.743081235 0.249999986 0.350969244 + + + + Writing output data file si.save + Check: negative starting charge= -0.004165 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004171 + + negative rho (up, down): 3.802E-03 0.000E+00 + + total cpu time spent up to now is 1535.3 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 4.7 + + negative rho (up, down): 3.802E-03 0.000E+00 + + total cpu time spent up to now is 1564.3 secs + + total energy = -473.82469017 Ry + Harris-Foulkes estimate = -473.82560256 Ry + estimated scf accuracy < 0.00151357 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.60E-07, avg # of iterations = 4.2 + + negative rho (up, down): 3.801E-03 0.000E+00 + + total cpu time spent up to now is 1584.8 secs + + total energy = -473.82435712 Ry + Harris-Foulkes estimate = -473.82591817 Ry + estimated scf accuracy < 0.00396643 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.60E-07, avg # of iterations = 6.3 + + negative rho (up, down): 3.801E-03 0.000E+00 + + total cpu time spent up to now is 1606.9 secs + + total energy = -473.82447160 Ry + Harris-Foulkes estimate = -473.82591778 Ry + estimated scf accuracy < 0.01093926 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.60E-07, avg # of iterations = 5.7 + + negative rho (up, down): 3.801E-03 0.000E+00 + + total cpu time spent up to now is 1625.0 secs + + total energy = -473.82495735 Ry + Harris-Foulkes estimate = -473.82556993 Ry + estimated scf accuracy < 0.00546538 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.60E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.801E-03 0.000E+00 + + total cpu time spent up to now is 1640.0 secs + + total energy = -473.82524601 Ry + Harris-Foulkes estimate = -473.82529401 Ry + estimated scf accuracy < 0.00015579 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.85E-08, avg # of iterations = 3.2 + + negative rho (up, down): 3.801E-03 0.000E+00 + + total cpu time spent up to now is 1657.1 secs + + total energy = -473.82521396 Ry + Harris-Foulkes estimate = -473.82534899 Ry + estimated scf accuracy < 0.00143098 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.85E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.802E-03 0.000E+00 + + total cpu time spent up to now is 1672.0 secs + + total energy = -473.82528088 Ry + Harris-Foulkes estimate = -473.82528982 Ry + estimated scf accuracy < 0.00003827 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.17E-08, avg # of iterations = 2.5 + + negative rho (up, down): 3.802E-03 0.000E+00 + + total cpu time spent up to now is 1687.6 secs + + total energy = -473.82528408 Ry + Harris-Foulkes estimate = -473.82528780 Ry + estimated scf accuracy < 0.00001269 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.21E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.802E-03 0.000E+00 + + total cpu time spent up to now is 1702.5 secs + + total energy = -473.82528583 Ry + Harris-Foulkes estimate = -473.82528678 Ry + estimated scf accuracy < 0.00000355 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.02E-09, avg # of iterations = 2.3 + + negative rho (up, down): 3.802E-03 0.000E+00 + + total cpu time spent up to now is 1717.9 secs + + total energy = -473.82528626 Ry + Harris-Foulkes estimate = -473.82528647 Ry + estimated scf accuracy < 0.00000052 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.98E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.802E-03 0.000E+00 + + total cpu time spent up to now is 1735.6 secs + + total energy = -473.82528634 Ry + Harris-Foulkes estimate = -473.82528648 Ry + estimated scf accuracy < 0.00000045 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.58E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.802E-03 0.000E+00 + + total cpu time spent up to now is 1750.3 secs + + total energy = -473.82528640 Ry + Harris-Foulkes estimate = -473.82528644 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.45E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.802E-03 0.000E+00 + + total cpu time spent up to now is 1765.3 secs + + total energy = -473.82528641 Ry + Harris-Foulkes estimate = -473.82528643 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.60E-11, avg # of iterations = 2.5 + + negative rho (up, down): 3.802E-03 0.000E+00 + + total cpu time spent up to now is 1780.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -12.9788 -12.4948 -12.4586 -11.6497 -11.3293 -11.3019 -11.2843 -11.2631 + -11.2330 -11.0266 -10.8037 -10.7705 -10.7556 -10.7519 -10.4246 -9.8878 + -9.8688 -9.7935 -9.5062 -9.3441 -9.2839 -9.2467 -9.1019 -8.8579 + -8.7718 -8.4060 -8.0880 -8.0587 -7.9899 -7.9537 -7.9359 -7.9149 + -7.7909 -7.3688 -7.3610 -7.3441 -7.0201 -6.4416 -6.3963 -6.3937 + -6.2692 -6.2354 -6.2035 -5.4928 -5.1435 -4.9152 -4.8095 -4.7900 + -4.7446 -4.7212 -4.6176 -4.6020 -4.5915 -4.5794 -4.5777 -4.5292 + -4.4964 -4.4719 -4.4521 -4.1709 -4.1420 -4.1234 -4.0798 -4.0630 + -4.0138 -3.9318 -3.8414 -3.8078 -3.4065 -3.2403 -3.2291 -3.2099 + -2.9285 -2.8309 -2.7790 -2.6991 -2.6222 -2.4869 -2.4415 -2.4118 + -2.3796 -2.3767 -2.3703 -2.3243 -2.2861 -2.0446 -2.0109 -1.8347 + -1.8186 -1.7874 -1.2877 -1.0938 -1.0041 -0.9372 -0.4721 -0.3068 + -0.1055 0.1584 0.1674 0.2083 0.2263 0.2476 0.3251 0.3513 + 0.6286 0.6665 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8514 -12.3660 -12.3306 -11.9095 -11.5464 -11.4084 -11.3821 -11.1940 + -11.1526 -11.1238 -11.0455 -10.8902 -10.5653 -10.5515 -10.3202 -10.1496 + -9.8651 -9.7657 -9.7458 -9.6733 -9.6499 -9.0655 -8.9534 -8.9058 + -8.4428 -8.3421 -8.3026 -8.2892 -7.7823 -7.7098 -7.4609 -7.4174 + -7.4074 -7.2037 -7.1776 -7.1270 -6.9613 -6.2079 -6.1378 -5.9543 + -5.9311 -5.9276 -5.8583 -5.5588 -5.3917 -5.1866 -5.0348 -5.0208 + -4.9758 -4.9342 -4.9080 -4.8872 -4.8563 -4.8193 -4.6994 -4.5412 + -4.4448 -4.4424 -4.4316 -4.4259 -4.2691 -4.2388 -4.2348 -4.2205 + -3.8358 -3.7154 -3.7117 -3.7101 -3.6996 -3.6650 -3.5315 -3.5284 + -3.5196 -3.4811 -3.1699 -3.1330 -3.1086 -3.1033 -2.5803 -2.5165 + -2.4772 -2.3757 -2.2838 -2.2705 -2.2578 -1.9873 -1.9732 -1.7994 + -1.7663 -1.7189 -1.3551 -1.1043 -0.9747 -0.8469 -0.2020 0.3050 + 0.3759 0.3795 0.4558 0.5957 0.6096 0.6622 0.8017 0.8506 + 0.9807 1.0108 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.4800 -12.4798 -11.9918 -11.9869 -11.9594 -11.9545 -11.2774 -11.2772 + -10.8584 -10.8546 -10.8344 -10.8302 -10.7942 -10.7939 -10.4891 -10.4879 + -10.0332 -10.0308 -9.4174 -9.4151 -9.3929 -9.3909 -9.3454 -9.3431 + -7.9136 -7.9026 -7.8832 -7.8713 -7.7756 -7.7754 -7.7574 -7.7572 + -6.9972 -6.9970 -6.3094 -6.2925 -6.2318 -6.2175 -6.0761 -6.0744 + -5.8159 -5.8145 -5.2469 -5.2425 -5.2394 -5.2361 -5.2116 -5.2113 + -5.2073 -5.2068 -5.2001 -5.1982 -4.9016 -4.9004 -4.7663 -4.7649 + -4.7415 -4.7383 -4.6993 -4.6984 -4.6235 -4.6206 -4.2888 -4.2866 + -4.1250 -4.1245 -4.1156 -4.1083 -4.0986 -4.0915 -3.5627 -3.5625 + -3.4690 -3.4677 -3.4574 -3.4566 -3.4133 -3.4124 -2.5017 -2.4997 + -2.2082 -2.1682 -2.1139 -2.0767 -2.0131 -1.9898 -1.9609 -1.9459 + -1.9438 -1.9377 -1.2122 -1.1786 -1.0300 -0.9947 0.1062 0.1064 + 0.4948 0.5003 0.7932 0.7936 0.9181 0.9187 0.9785 0.9795 + 1.1141 1.1193 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.8515 -12.8509 -11.8940 -11.8929 -11.5436 -11.5417 -11.1721 -11.1711 + -11.1505 -11.1499 -10.9058 -10.9051 -10.2261 -10.2252 -10.1768 -10.1763 + -10.1183 -10.1155 -9.7920 -9.7917 -9.0276 -9.0227 -8.6856 -8.6848 + -8.4592 -8.4578 -8.4480 -8.4468 -7.9293 -7.9288 -7.9119 -7.9113 + -7.5711 -7.5684 -7.3460 -7.3457 -6.8816 -6.8769 -6.4220 -6.4212 + -6.3227 -6.3216 -5.3895 -5.3861 -5.1735 -5.1710 -5.0880 -5.0875 + -4.9837 -4.9798 -4.6419 -4.6415 -4.4749 -4.4745 -4.4324 -4.4282 + -4.3684 -4.3677 -4.0809 -4.0803 -4.0308 -4.0294 -4.0170 -4.0160 + -3.5902 -3.5881 -3.5454 -3.5447 -3.4981 -3.4974 -3.4683 -3.4672 + -3.3547 -3.3529 -3.0617 -3.0608 -2.5678 -2.5654 -2.4953 -2.4862 + -2.3445 -2.3428 -2.3337 -2.3333 -2.0936 -2.0808 -1.9501 -1.9468 + -1.7318 -1.7279 -1.5021 -1.4993 -0.3980 -0.3861 -0.1733 -0.1695 + -0.0626 -0.0466 -0.0013 -0.0002 0.4526 0.4534 0.4697 0.4703 + 0.6022 0.6038 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7238 -12.7233 -11.7798 -11.7792 -11.7632 -11.7621 -11.4388 -11.4370 + -10.9210 -10.9201 -10.7879 -10.7872 -10.7811 -10.7807 -10.1108 -10.1100 + -10.0306 -10.0298 -9.6708 -9.6705 -9.2399 -9.2389 -9.0084 -9.0056 + -8.3492 -8.3484 -8.2854 -8.2848 -7.5820 -7.5793 -7.4831 -7.4812 + -7.4316 -7.4311 -7.1608 -7.1598 -6.8173 -6.8123 -5.9803 -5.9792 + -5.8597 -5.8591 -5.4465 -5.4441 -5.4370 -5.4356 -5.2433 -5.2412 + -5.0669 -5.0657 -4.9028 -4.9027 -4.6344 -4.6340 -4.4689 -4.4668 + -4.4316 -4.4304 -4.3531 -4.3522 -4.1178 -4.1146 -4.0392 -4.0362 + -3.9792 -3.9785 -3.6776 -3.6764 -3.6476 -3.6470 -3.5082 -3.5048 + -3.3948 -3.3941 -3.2929 -3.2914 -3.2575 -3.2562 -3.0431 -3.0421 + -2.4226 -2.4126 -2.2989 -2.2963 -2.0502 -2.0381 -1.9412 -1.9400 + -1.6671 -1.6629 -1.4435 -1.4400 -0.1944 -0.1928 -0.1747 -0.1653 + 0.2721 0.2762 0.7320 0.7326 0.8677 0.8682 0.9912 0.9932 + 1.0484 1.0500 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.3516 -12.3514 -12.3513 -12.3507 -11.3819 -11.3813 -11.3800 -11.3799 + -11.1644 -11.1641 -11.1627 -11.1625 -10.4361 -10.4360 -10.4339 -10.4338 + -9.7767 -9.7760 -9.7759 -9.7746 -9.3350 -9.3346 -9.3339 -9.3326 + -7.8523 -7.8516 -7.8513 -7.8501 -7.7773 -7.7760 -7.7744 -7.7722 + -6.8169 -6.8134 -6.8047 -6.8036 -6.0561 -6.0550 -6.0537 -6.0528 + -5.6989 -5.6973 -5.6970 -5.6957 -5.1722 -5.1716 -5.1710 -5.1702 + -5.1009 -5.0994 -5.0955 -5.0950 -4.7156 -4.7155 -4.7144 -4.7144 + -4.6509 -4.6496 -4.6476 -4.6462 -4.4115 -4.4088 -4.4071 -4.4055 + -4.2402 -4.2391 -4.2368 -4.2356 -3.9061 -3.9054 -3.9008 -3.9006 + -3.3204 -3.3194 -3.3176 -3.3170 -3.2484 -3.2484 -3.2478 -3.2477 + -2.1846 -2.1687 -2.1597 -2.1395 -1.9671 -1.9629 -1.9596 -1.9495 + -1.6755 -1.6748 -1.6735 -1.6721 -0.1918 -0.1910 -0.1746 -0.1660 + 0.9033 0.9044 0.9052 0.9057 1.1161 1.1163 1.1169 1.1172 + 1.1724 1.1749 + + the Fermi energy is -1.8459 ev + +! total energy = -473.82528641 Ry + Harris-Foulkes estimate = -473.82528642 Ry + estimated scf accuracy < 0.00000001 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2924.89077046 Ry + hartree contribution = 1493.70907843 Ry + xc contribution = -255.05368844 Ry + ewald contribution = 1212.41215492 Ry + smearing contrib. (-TS) = -0.00206087 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 3.802E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = 0.00079494 -0.02377301 0.00771634 + atom 2 type 2 force = 0.00079492 0.02377300 0.00771635 + atom 3 type 2 force = -0.00077965 -0.02377056 0.00769500 + atom 4 type 2 force = -0.00077965 0.02377056 0.00769499 + atom 5 type 2 force = -0.00072282 -0.02376384 0.00769659 + atom 6 type 2 force = -0.00072285 0.02376384 0.00769663 + atom 7 type 2 force = 0.00075505 -0.02376013 0.00768973 + atom 8 type 2 force = 0.00075508 0.02376011 0.00768972 + atom 9 type 2 force = -0.00073351 -0.02375989 0.00767811 + atom 10 type 2 force = -0.00073351 0.02375988 0.00767813 + atom 11 type 2 force = 0.00075229 -0.02375470 0.00768085 + atom 12 type 2 force = 0.00075226 0.02375470 0.00768084 + atom 13 type 2 force = 0.00080255 -0.02377247 0.00770756 + atom 14 type 2 force = 0.00080254 0.02377247 0.00770754 + atom 15 type 2 force = -0.00075927 -0.02377661 0.00770966 + atom 16 type 2 force = -0.00075927 0.02377660 0.00770967 + atom 17 type 1 force = -0.00212645 0.00000003 -0.00210821 + atom 18 type 1 force = 0.00209191 0.00000002 -0.00204067 + atom 19 type 1 force = -0.00194220 0.00000004 -0.00214007 + atom 20 type 1 force = 0.00188319 -0.00000004 -0.00206335 + atom 21 type 1 force = -0.00208501 0.00000001 -0.00203498 + atom 22 type 1 force = 0.00206729 -0.00000002 -0.00211718 + atom 23 type 1 force = -0.00189764 0.00000003 -0.00209127 + atom 24 type 1 force = 0.00189746 0.00000006 -0.00212294 + atom 25 type 1 force = -0.00009489 -0.00000026 -0.00987382 + atom 26 type 1 force = 0.00002553 0.00000029 -0.01216024 + atom 27 type 1 force = 0.00002040 -0.00000025 -0.01065662 + atom 28 type 1 force = 0.00018458 0.00000021 -0.01168078 + atom 29 type 1 force = 0.00033903 -0.00000003 -0.00971430 + atom 30 type 1 force = -0.00002873 -0.00000000 -0.01221588 + atom 31 type 1 force = -0.00002485 0.00000009 -0.01062699 + atom 32 type 1 force = 0.00003456 0.00000013 -0.01202220 + atom 33 type 1 force = 0.00051741 0.00017455 0.00977829 + atom 34 type 1 force = 0.00003324 -0.00008310 0.00977115 + atom 35 type 1 force = 0.00008335 0.00052638 0.00039685 + atom 36 type 1 force = 0.00008327 -0.00052690 0.00039737 + atom 37 type 1 force = 0.00055703 0.00032058 0.00028448 + atom 38 type 1 force = 0.00055762 -0.00032078 0.00028478 + atom 39 type 1 force = 0.00003312 0.00008374 0.00977119 + atom 40 type 1 force = 0.00051762 -0.00017469 0.00977822 + atom 41 type 1 force = 0.00023767 0.00007672 -0.01232370 + atom 42 type 1 force = 0.00072723 -0.00021476 -0.01232636 + atom 43 type 1 force = -0.00072580 0.00001838 -0.01251733 + atom 44 type 1 force = -0.00072580 -0.00001818 -0.01251773 + atom 45 type 1 force = -0.00094931 -0.00000904 -0.01228973 + atom 46 type 1 force = -0.00094998 0.00000962 -0.01229037 + atom 47 type 1 force = 0.00072768 0.00021463 -0.01232635 + atom 48 type 1 force = 0.00023740 -0.00007738 -0.01232351 + atom 49 type 1 force = 0.01517568 -0.00000008 0.00554805 + atom 50 type 1 force = -0.01576033 -0.00000007 0.00567591 + atom 51 type 1 force = 0.02124690 -0.00000047 0.00444095 + atom 52 type 1 force = -0.01979403 0.00000019 0.00475450 + atom 53 type 1 force = 0.01659641 0.00000006 0.00538018 + atom 54 type 1 force = -0.01600898 0.00000048 0.00568413 + atom 55 type 1 force = 0.01904300 -0.00000021 0.00527709 + atom 56 type 1 force = -0.02202367 0.00000008 0.00421375 + + Total force = 0.067271 Total SCF correction = 0.000137 + + number of scf cycles = 7 + number of bfgs steps = 6 + + energy old = -473.8224911212 Ry + energy new = -473.8252864134 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0739314693 bohr + new conv_thr = 0.0000000440 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624934890 0.374849358 0.176410447 +Si 0.125031192 0.125128848 0.176357306 +Si 0.375006827 0.124879256 0.175771584 +Si 0.375006803 0.375120860 0.175771519 +Si 0.874941211 0.124957303 0.175694086 +Si 0.874941171 0.375042739 0.175694154 +Si 0.125031250 0.374871024 0.176357264 +Si 0.624934916 0.125150659 0.176410411 +Si 0.752426891 0.374960075 0.266597455 +Si 0.252212135 0.124989127 0.266537813 +Si 0.497864926 0.124975980 0.266561573 +Si 0.497864872 0.375024030 0.266561668 +Si -0.002191747 0.125013231 0.266521491 +Si -0.002191513 0.374986666 0.266521655 +Si 0.252212046 0.375011050 0.266537858 +Si 0.752426956 0.125039942 0.266597454 +Si 0.004502473 0.000000024 0.349888830 +Si 0.245261611 0.000000118 0.349934657 +Si 0.007554980 0.249999981 0.349784680 +Si 0.243000421 0.250000028 0.349668256 +Si 0.506160473 0.000000017 0.349724473 +Si 0.745032785 -0.000000086 0.349832703 +Si 0.505803565 0.250000006 0.349770569 +Si 0.740962006 0.249999962 0.349589174 + + + + Writing output data file si.save + Check: negative starting charge= -0.004171 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004191 + + negative rho (up, down): 3.841E-03 0.000E+00 + + total cpu time spent up to now is 1786.5 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.3 + + negative rho (up, down): 3.833E-03 0.000E+00 + + total cpu time spent up to now is 1817.5 secs + + total energy = -473.82815452 Ry + Harris-Foulkes estimate = -473.82937708 Ry + estimated scf accuracy < 0.00210643 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.20E-06, avg # of iterations = 3.8 + + negative rho (up, down): 3.831E-03 0.000E+00 + + total cpu time spent up to now is 1838.0 secs + + total energy = -473.82752571 Ry + Harris-Foulkes estimate = -473.82973916 Ry + estimated scf accuracy < 0.00578023 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.20E-06, avg # of iterations = 7.0 + + negative rho (up, down): 3.831E-03 0.000E+00 + + total cpu time spent up to now is 1861.2 secs + + total energy = -473.82718053 Ry + Harris-Foulkes estimate = -473.83038718 Ry + estimated scf accuracy < 0.02813236 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.20E-06, avg # of iterations = 7.0 + + negative rho (up, down): 3.830E-03 0.000E+00 + + total cpu time spent up to now is 1881.2 secs + + total energy = -473.82852363 Ry + Harris-Foulkes estimate = -473.82929486 Ry + estimated scf accuracy < 0.00550905 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.20E-06, avg # of iterations = 2.2 + + negative rho (up, down): 3.829E-03 0.000E+00 + + total cpu time spent up to now is 1896.2 secs + + total energy = -473.82884800 Ry + Harris-Foulkes estimate = -473.82895922 Ry + estimated scf accuracy < 0.00044974 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.56E-07, avg # of iterations = 2.8 + + negative rho (up, down): 3.829E-03 0.000E+00 + + total cpu time spent up to now is 1912.0 secs + + total energy = -473.82884228 Ry + Harris-Foulkes estimate = -473.82902989 Ry + estimated scf accuracy < 0.00178908 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.56E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.828E-03 0.000E+00 + + total cpu time spent up to now is 1926.5 secs + + total energy = -473.82893259 Ry + Harris-Foulkes estimate = -473.82894305 Ry + estimated scf accuracy < 0.00002831 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.61E-08, avg # of iterations = 3.2 + + negative rho (up, down): 3.829E-03 0.000E+00 + + total cpu time spent up to now is 1944.6 secs + + total energy = -473.82893720 Ry + Harris-Foulkes estimate = -473.82894295 Ry + estimated scf accuracy < 0.00002032 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.15E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.829E-03 0.000E+00 + + total cpu time spent up to now is 1959.6 secs + + total energy = -473.82893982 Ry + Harris-Foulkes estimate = -473.82894094 Ry + estimated scf accuracy < 0.00000417 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.37E-09, avg # of iterations = 2.8 + + negative rho (up, down): 3.829E-03 0.000E+00 + + total cpu time spent up to now is 1975.5 secs + + total energy = -473.82894029 Ry + Harris-Foulkes estimate = -473.82894056 Ry + estimated scf accuracy < 0.00000072 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.07E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.829E-03 0.000E+00 + + total cpu time spent up to now is 1993.2 secs + + total energy = -473.82894038 Ry + Harris-Foulkes estimate = -473.82894058 Ry + estimated scf accuracy < 0.00000069 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.91E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.829E-03 0.000E+00 + + total cpu time spent up to now is 2008.3 secs + + total energy = -473.82894046 Ry + Harris-Foulkes estimate = -473.82894050 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.33E-11, avg # of iterations = 2.8 + + negative rho (up, down): 3.829E-03 0.000E+00 + + total cpu time spent up to now is 2024.8 secs + + total energy = -473.82894048 Ry + Harris-Foulkes estimate = -473.82894049 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.64E-11, avg # of iterations = 2.2 + + negative rho (up, down): 3.829E-03 0.000E+00 + + total cpu time spent up to now is 2040.0 secs + + total energy = -473.82894048 Ry + Harris-Foulkes estimate = -473.82894049 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.64E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.829E-03 0.000E+00 + + total cpu time spent up to now is 2054.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -12.9863 -12.5013 -12.4697 -11.6706 -11.3326 -11.3024 -11.2904 -11.2837 + -11.2539 -11.0697 -10.8069 -10.7700 -10.7687 -10.7393 -10.4246 -9.8979 + -9.8797 -9.8057 -9.5040 -9.3388 -9.2888 -9.2724 -9.1476 -8.9155 + -8.8018 -8.4538 -8.0946 -8.0626 -8.0277 -7.9854 -7.9718 -7.9179 + -7.7896 -7.3589 -7.3482 -7.3178 -6.9981 -6.4448 -6.3954 -6.3903 + -6.2744 -6.2333 -6.1709 -5.4758 -5.1412 -4.9237 -4.8125 -4.7980 + -4.7268 -4.7248 -4.6258 -4.6118 -4.5763 -4.5753 -4.5726 -4.5047 + -4.4866 -4.4698 -4.4474 -4.1872 -4.1526 -4.1179 -4.0912 -4.0490 + -4.0185 -3.9237 -3.8568 -3.8218 -3.4399 -3.2643 -3.2434 -3.2375 + -2.9393 -2.8741 -2.7952 -2.6986 -2.6227 -2.5053 -2.4739 -2.4551 + -2.4168 -2.3625 -2.3545 -2.3340 -2.2661 -2.0684 -2.0259 -1.7718 + -1.7628 -1.7429 -1.3492 -1.1002 -0.9795 -0.9046 -0.4860 -0.3061 + -0.1063 0.1417 0.1521 0.1926 0.1960 0.2513 0.3248 0.3279 + 0.6097 0.6355 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8585 -12.3719 -12.3414 -11.9126 -11.5662 -11.4087 -11.3904 -11.1970 + -11.1786 -11.1438 -11.0514 -10.9327 -10.5710 -10.5617 -10.3203 -10.1510 + -9.8952 -9.7767 -9.7574 -9.6863 -9.6556 -9.0996 -8.9862 -8.9304 + -8.4387 -8.3558 -8.3105 -8.2998 -7.7814 -7.7354 -7.4434 -7.4159 + -7.3847 -7.2292 -7.2106 -7.1467 -6.9389 -6.2143 -6.1047 -5.9517 + -5.9320 -5.9248 -5.8651 -5.5484 -5.3987 -5.1989 -5.0388 -5.0117 + -4.9792 -4.9319 -4.9039 -4.8916 -4.8710 -4.8140 -4.7241 -4.5535 + -4.4552 -4.4366 -4.4344 -4.4310 -4.2939 -4.2547 -4.2392 -4.2078 + -3.8275 -3.7308 -3.7201 -3.7183 -3.6947 -3.6658 -3.5432 -3.5361 + -3.5326 -3.5276 -3.1747 -3.1553 -3.1455 -3.1405 -2.5795 -2.5076 + -2.5050 -2.3884 -2.2617 -2.2431 -2.2161 -2.0123 -1.9906 -1.7350 + -1.7255 -1.6650 -1.4055 -1.0788 -0.9705 -0.8211 -0.1960 0.3055 + 0.3789 0.3850 0.4463 0.5853 0.5913 0.6621 0.7739 0.8522 + 0.9963 1.0036 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.4858 -12.4855 -11.9972 -11.9895 -11.9706 -11.9631 -11.2931 -11.2926 + -10.8796 -10.8743 -10.8523 -10.8462 -10.7966 -10.7963 -10.5291 -10.5276 + -10.0348 -10.0309 -9.4324 -9.4295 -9.4079 -9.4048 -9.3629 -9.3594 + -7.9278 -7.9133 -7.8681 -7.8520 -7.7710 -7.7705 -7.7604 -7.7604 + -6.9854 -6.9852 -6.3336 -6.3106 -6.2214 -6.2030 -6.0976 -6.0944 + -5.8249 -5.8228 -5.2592 -5.2571 -5.2546 -5.2487 -5.2263 -5.2237 + -5.2230 -5.2170 -5.2106 -5.2051 -4.9198 -4.9172 -4.7823 -4.7797 + -4.7427 -4.7383 -4.6941 -4.6934 -4.6248 -4.6204 -4.2919 -4.2878 + -4.1484 -4.1484 -4.1281 -4.1182 -4.1010 -4.0922 -3.5521 -3.5517 + -3.4894 -3.4784 -3.4743 -3.4618 -3.4259 -3.4239 -2.4975 -2.4942 + -2.2558 -2.1989 -2.1358 -2.0816 -1.9647 -1.9358 -1.9119 -1.9102 + -1.9056 -1.8805 -1.2347 -1.1945 -1.0093 -0.9632 0.1163 0.1165 + 0.4892 0.4996 0.7946 0.7960 0.9322 0.9332 0.9748 0.9767 + 1.1147 1.1233 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.8594 -12.8586 -11.9049 -11.9027 -11.5656 -11.5628 -11.1729 -11.1718 + -11.1507 -11.1495 -10.9386 -10.9369 -10.2288 -10.2278 -10.1774 -10.1767 + -10.1226 -10.1178 -9.8040 -9.8037 -9.0762 -9.0688 -8.6999 -8.6990 + -8.4824 -8.4815 -8.4805 -8.4803 -7.9484 -7.9473 -7.9326 -7.9321 + -7.5684 -7.5647 -7.3264 -7.3259 -6.8619 -6.8558 -6.4241 -6.4232 + -6.3197 -6.3185 -5.3843 -5.3797 -5.1545 -5.1513 -5.0854 -5.0848 + -4.9825 -4.9773 -4.6424 -4.6422 -4.4661 -4.4660 -4.4453 -4.4391 + -4.3791 -4.3780 -4.0970 -4.0963 -4.0354 -4.0338 -4.0042 -4.0027 + -3.5656 -3.5628 -3.5490 -3.5479 -3.4969 -3.4961 -3.4773 -3.4752 + -3.3887 -3.3861 -3.0978 -3.0957 -2.6169 -2.6132 -2.5067 -2.4938 + -2.3728 -2.3721 -2.3206 -2.3186 -2.0884 -2.0714 -1.9601 -1.9562 + -1.6949 -1.6896 -1.4731 -1.4692 -0.4097 -0.3949 -0.1854 -0.1804 + -0.0772 -0.0585 -0.0119 -0.0097 0.4219 0.4225 0.4588 0.4599 + 0.6005 0.6028 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7313 -12.7305 -11.7840 -11.7831 -11.7730 -11.7707 -11.4597 -11.4570 + -10.9282 -10.9270 -10.8136 -10.8119 -10.7932 -10.7905 -10.1142 -10.1132 + -10.0445 -10.0430 -9.6836 -9.6832 -9.2560 -9.2546 -9.0424 -9.0381 + -8.3591 -8.3577 -8.2959 -8.2953 -7.5801 -7.5764 -7.5047 -7.5027 + -7.4145 -7.4137 -7.1865 -7.1851 -6.7979 -6.7914 -5.9778 -5.9766 + -5.8650 -5.8643 -5.4469 -5.4440 -5.4407 -5.4383 -5.2318 -5.2291 + -5.0731 -5.0716 -4.9013 -4.9010 -4.6523 -4.6515 -4.4705 -4.4678 + -4.4460 -4.4446 -4.3624 -4.3610 -4.1280 -4.1238 -4.0295 -4.0252 + -3.9960 -3.9938 -3.6977 -3.6963 -3.6421 -3.6412 -3.5088 -3.5041 + -3.3993 -3.3977 -3.3334 -3.3305 -3.2511 -3.2493 -3.0790 -3.0775 + -2.4435 -2.4294 -2.2601 -2.2571 -2.0480 -2.0317 -1.9422 -1.9410 + -1.6322 -1.6267 -1.4114 -1.4061 -0.2030 -0.1969 -0.1804 -0.1682 + 0.2642 0.2697 0.7101 0.7114 0.8705 0.8714 1.0116 1.0142 + 1.0562 1.0579 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.3577 -12.3576 -12.3572 -12.3564 -11.3914 -11.3902 -11.3883 -11.3879 + -11.1809 -11.1804 -11.1784 -11.1779 -10.4635 -10.4628 -10.4605 -10.4604 + -9.7836 -9.7827 -9.7822 -9.7804 -9.3520 -9.3511 -9.3503 -9.3485 + -7.8575 -7.8551 -7.8542 -7.8517 -7.7735 -7.7697 -7.7693 -7.7650 + -6.8100 -6.8050 -6.7947 -6.7939 -6.0758 -6.0740 -6.0728 -6.0710 + -5.7104 -5.7083 -5.7082 -5.7061 -5.1886 -5.1883 -5.1871 -5.1859 + -5.1154 -5.1125 -5.1086 -5.1070 -4.7248 -4.7244 -4.7233 -4.7228 + -4.6476 -4.6466 -4.6428 -4.6411 -4.4161 -4.4117 -4.4106 -4.4077 + -4.2482 -4.2460 -4.2446 -4.2422 -3.9255 -3.9239 -3.9186 -3.9183 + -3.3192 -3.3181 -3.3157 -3.3143 -3.2576 -3.2572 -3.2564 -3.2559 + -2.2072 -2.1903 -2.1677 -2.1413 -1.9258 -1.9213 -1.9143 -1.9017 + -1.6565 -1.6558 -1.6520 -1.6519 -0.1973 -0.1924 -0.1777 -0.1650 + 0.9150 0.9164 0.9172 0.9182 1.1237 1.1238 1.1244 1.1255 + 1.1788 1.1824 + + the Fermi energy is -1.7954 ev + +! total energy = -473.82894046 Ry + Harris-Foulkes estimate = -473.82894049 Ry + estimated scf accuracy < 0.00000003 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2930.16485218 Ry + hartree contribution = 1496.34061857 Ry + xc contribution = -255.11642315 Ry + ewald contribution = 1215.11341026 Ry + smearing contrib. (-TS) = -0.00169396 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 3.829E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = 0.00091429 -0.02373578 0.00775971 + atom 2 type 2 force = 0.00091428 0.02373579 0.00775972 + atom 3 type 2 force = -0.00092223 -0.02373380 0.00773145 + atom 4 type 2 force = -0.00092223 0.02373381 0.00773144 + atom 5 type 2 force = -0.00087481 -0.02371956 0.00772320 + atom 6 type 2 force = -0.00087480 0.02371956 0.00772319 + atom 7 type 2 force = 0.00089948 -0.02371602 0.00771243 + atom 8 type 2 force = 0.00089950 0.02371604 0.00771247 + atom 9 type 2 force = -0.00090258 -0.02371305 0.00770120 + atom 10 type 2 force = -0.00090258 0.02371304 0.00770122 + atom 11 type 2 force = 0.00089538 -0.02370782 0.00770870 + atom 12 type 2 force = 0.00089537 0.02370782 0.00770870 + atom 13 type 2 force = 0.00093073 -0.02373691 0.00774396 + atom 14 type 2 force = 0.00093074 0.02373690 0.00774398 + atom 15 type 2 force = -0.00089996 -0.02373854 0.00774476 + atom 16 type 2 force = -0.00089997 0.02373856 0.00774476 + atom 17 type 1 force = -0.00260189 0.00000001 -0.00224245 + atom 18 type 1 force = 0.00255563 0.00000002 -0.00216360 + atom 19 type 1 force = -0.00246371 0.00000004 -0.00229835 + atom 20 type 1 force = 0.00237477 -0.00000003 -0.00220443 + atom 21 type 1 force = -0.00257322 0.00000005 -0.00216205 + atom 22 type 1 force = 0.00252883 -0.00000004 -0.00226756 + atom 23 type 1 force = -0.00242639 -0.00000003 -0.00224513 + atom 24 type 1 force = 0.00241923 0.00000002 -0.00229036 + atom 25 type 1 force = -0.00011981 -0.00000029 -0.00998586 + atom 26 type 1 force = 0.00001892 0.00000054 -0.01355200 + atom 27 type 1 force = 0.00004067 -0.00000053 -0.01115743 + atom 28 type 1 force = 0.00024639 0.00000027 -0.01287427 + atom 29 type 1 force = 0.00041968 0.00000004 -0.00973495 + atom 30 type 1 force = -0.00009860 0.00000003 -0.01360735 + atom 31 type 1 force = -0.00007859 0.00000015 -0.01110327 + atom 32 type 1 force = -0.00001693 0.00000025 -0.01344642 + atom 33 type 1 force = 0.00078132 0.00042142 0.01451102 + atom 34 type 1 force = 0.00001325 -0.00026920 0.01453470 + atom 35 type 1 force = 0.00012253 0.00097190 0.00129397 + atom 36 type 1 force = 0.00012239 -0.00097262 0.00129481 + atom 37 type 1 force = 0.00088228 0.00065673 0.00121456 + atom 38 type 1 force = 0.00088343 -0.00065702 0.00121511 + atom 39 type 1 force = 0.00001313 0.00027001 0.01453479 + atom 40 type 1 force = 0.00078166 -0.00042164 0.01451103 + atom 41 type 1 force = -0.00191064 0.00006229 -0.02011833 + atom 42 type 1 force = -0.00108715 -0.00029389 -0.02022578 + atom 43 type 1 force = 0.00097852 0.00005855 -0.02054652 + atom 44 type 1 force = 0.00097850 -0.00005846 -0.02054709 + atom 45 type 1 force = 0.00075415 0.00004652 -0.02014268 + atom 46 type 1 force = 0.00075279 -0.00004584 -0.02014391 + atom 47 type 1 force = -0.00108645 0.00029369 -0.02022583 + atom 48 type 1 force = -0.00191082 -0.00006326 -0.02011820 + atom 49 type 1 force = 0.02017207 -0.00000015 0.01184343 + atom 50 type 1 force = -0.02090448 -0.00000017 0.01192687 + atom 51 type 1 force = 0.02744661 -0.00000060 0.00989447 + atom 52 type 1 force = -0.02593605 0.00000026 0.01052643 + atom 53 type 1 force = 0.02186937 0.00000009 0.01157685 + atom 54 type 1 force = -0.02123278 0.00000076 0.01199038 + atom 55 type 1 force = 0.02520189 -0.00000018 0.01132131 + atom 56 type 1 force = -0.02799109 0.00000030 0.00956323 + + Total force = 0.098786 Total SCF correction = 0.000236 + + number of scf cycles = 8 + number of bfgs steps = 7 + + energy old = -473.8252864134 Ry + energy new = -473.8289404600 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.1108972040 bohr + new conv_thr = 0.0000000560 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624897605 0.374773738 0.176192830 +Si 0.125045823 0.125192894 0.176112838 +Si 0.375010531 0.124826372 0.175237140 +Si 0.375010476 0.375173799 0.175237041 +Si 0.874912353 0.124949854 0.175122499 +Si 0.874912308 0.375050192 0.175122602 +Si 0.125045906 0.374806921 0.176112766 +Si 0.624897640 0.125226299 0.176192767 +Si 0.753661325 0.374930400 0.267281417 +Si 0.253331264 0.124985653 0.267175675 +Si 0.496783545 0.124964835 0.267208930 +Si 0.496783456 0.375035188 0.267209083 +Si -0.003298934 0.125028172 0.267153883 +Si -0.003298584 0.374971668 0.267154140 +Si 0.253331147 0.375014593 0.267175755 +Si 0.753661436 0.125069610 0.267281429 +Si 0.006375426 0.000000030 0.348032435 +Si 0.243255209 0.000000189 0.348094776 +Si 0.010511585 0.249999959 0.347834281 +Si 0.240320399 0.250000030 0.347664079 +Si 0.508392328 0.000000019 0.347768163 +Si 0.742902413 -0.000000098 0.347938933 +Si 0.508395053 0.249999997 0.347832797 +Si 0.737782625 0.249999916 0.347519896 + + + + Writing output data file si.save + Check: negative starting charge= -0.004191 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004233 + + negative rho (up, down): 3.916E-03 0.000E+00 + + total cpu time spent up to now is 2060.3 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 9.3 + + negative rho (up, down): 3.888E-03 0.000E+00 + + total cpu time spent up to now is 2095.4 secs + + total energy = -473.83177901 Ry + Harris-Foulkes estimate = -473.83357860 Ry + estimated scf accuracy < 0.00324755 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.85E-06, avg # of iterations = 4.8 + + negative rho (up, down): 3.884E-03 0.000E+00 + + total cpu time spent up to now is 2116.7 secs + + total energy = -473.83094636 Ry + Harris-Foulkes estimate = -473.83402735 Ry + estimated scf accuracy < 0.00793180 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.85E-06, avg # of iterations = 8.7 + + negative rho (up, down): 3.881E-03 0.000E+00 + + total cpu time spent up to now is 2140.8 secs + + total energy = -473.83085919 Ry + Harris-Foulkes estimate = -473.83446889 Ry + estimated scf accuracy < 0.02530280 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.85E-06, avg # of iterations = 6.7 + + negative rho (up, down): 3.879E-03 0.000E+00 + + total cpu time spent up to now is 2161.4 secs + + total energy = -473.83203473 Ry + Harris-Foulkes estimate = -473.83370254 Ry + estimated scf accuracy < 0.01417745 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.85E-06, avg # of iterations = 4.7 + + negative rho (up, down): 3.877E-03 0.000E+00 + + total cpu time spent up to now is 2178.0 secs + + total energy = -473.83280692 Ry + Harris-Foulkes estimate = -473.83292973 Ry + estimated scf accuracy < 0.00036573 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.08E-07, avg # of iterations = 3.5 + + negative rho (up, down): 3.875E-03 0.000E+00 + + total cpu time spent up to now is 2195.6 secs + + total energy = -473.83273303 Ry + Harris-Foulkes estimate = -473.83309244 Ry + estimated scf accuracy < 0.00317753 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.08E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.874E-03 0.000E+00 + + total cpu time spent up to now is 2211.0 secs + + total energy = -473.83290236 Ry + Harris-Foulkes estimate = -473.83293184 Ry + estimated scf accuracy < 0.00011001 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.25E-08, avg # of iterations = 2.8 + + negative rho (up, down): 3.874E-03 0.000E+00 + + total cpu time spent up to now is 2226.8 secs + + total energy = -473.83291409 Ry + Harris-Foulkes estimate = -473.83292389 Ry + estimated scf accuracy < 0.00003588 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.04E-08, avg # of iterations = 2.3 + + negative rho (up, down): 3.874E-03 0.000E+00 + + total cpu time spent up to now is 2242.5 secs + + total energy = -473.83291901 Ry + Harris-Foulkes estimate = -473.83292129 Ry + estimated scf accuracy < 0.00000752 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.27E-09, avg # of iterations = 2.8 + + negative rho (up, down): 3.874E-03 0.000E+00 + + total cpu time spent up to now is 2258.7 secs + + total energy = -473.83292004 Ry + Harris-Foulkes estimate = -473.83292045 Ry + estimated scf accuracy < 0.00000099 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.62E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.874E-03 0.000E+00 + + total cpu time spent up to now is 2277.3 secs + + total energy = -473.83292014 Ry + Harris-Foulkes estimate = -473.83292058 Ry + estimated scf accuracy < 0.00000161 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.62E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.874E-03 0.000E+00 + + total cpu time spent up to now is 2292.7 secs + + total energy = -473.83292034 Ry + Harris-Foulkes estimate = -473.83292040 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.01E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.874E-03 0.000E+00 + + total cpu time spent up to now is 2309.8 secs + + total energy = -473.83292037 Ry + Harris-Foulkes estimate = -473.83292039 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.95E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.874E-03 0.000E+00 + + total cpu time spent up to now is 2324.6 secs + + total energy = -473.83292037 Ry + Harris-Foulkes estimate = -473.83292039 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.95E-11, avg # of iterations = 1.0 + + negative rho (up, down): 3.874E-03 0.000E+00 + + total cpu time spent up to now is 2338.4 secs + + total energy = -473.83292037 Ry + Harris-Foulkes estimate = -473.83292039 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 16 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.83E-11, avg # of iterations = 1.0 + + negative rho (up, down): 3.874E-03 0.000E+00 + + total cpu time spent up to now is 2352.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -12.9966 -12.5074 -12.4878 -11.6986 -11.3377 -11.3270 -11.3016 -11.2823 + -11.2811 -11.1264 -10.8078 -10.7927 -10.7671 -10.7171 -10.4222 -9.9062 + -9.8942 -9.8198 -9.4992 -9.3307 -9.3053 -9.2964 -9.2107 -8.9971 + -8.8407 -8.5160 -8.0993 -8.0751 -8.0683 -8.0307 -8.0204 -7.9210 + -7.7918 -7.3582 -7.3118 -7.2734 -6.9636 -6.4466 -6.3931 -6.3833 + -6.2851 -6.2286 -6.1197 -5.4480 -5.1363 -4.9392 -4.8163 -4.8125 + -4.7274 -4.6898 -4.6649 -4.6069 -4.5694 -4.5636 -4.5608 -4.4723 + -4.4648 -4.4620 -4.4412 -4.2122 -4.1525 -4.1091 -4.0975 -4.0230 + -4.0165 -3.9100 -3.8790 -3.8464 -3.4859 -3.3135 -3.2888 -3.2326 + -2.9863 -2.9551 -2.7558 -2.6961 -2.6210 -2.5505 -2.5297 -2.5042 + -2.4689 -2.4100 -2.3124 -2.2753 -2.2233 -2.1139 -2.0550 -1.6874 + -1.6755 -1.6609 -1.4310 -1.1035 -0.9420 -0.8523 -0.5041 -0.3034 + -0.1052 0.1167 0.1298 0.1490 0.1782 0.2537 0.2945 0.3291 + 0.5814 0.5967 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8682 -12.3771 -12.3592 -11.9164 -11.5927 -11.4055 -11.4046 -11.2134 + -11.2012 -11.1699 -11.0587 -10.9885 -10.5772 -10.5755 -10.3181 -10.1528 + -9.9371 -9.7861 -9.7729 -9.7016 -9.6584 -9.1458 -9.0264 -8.9636 + -8.4322 -8.3737 -8.3222 -8.3141 -7.7860 -7.7671 -7.4158 -7.4109 + -7.3458 -7.2641 -7.2526 -7.1744 -6.9036 -6.2266 -6.0530 -5.9463 + -5.9326 -5.9182 -5.8718 -5.5308 -5.4051 -5.2199 -5.0465 -4.9990 + -4.9898 -4.9250 -4.8990 -4.8965 -4.8887 -4.8048 -4.7561 -4.5672 + -4.4744 -4.4398 -4.4314 -4.4228 -4.3294 -4.2781 -4.2411 -4.1830 + -3.8140 -3.7504 -3.7475 -3.7326 -3.6782 -3.6652 -3.6046 -3.5401 + -3.5396 -3.5328 -3.2186 -3.1937 -3.1886 -3.1323 -2.5757 -2.5662 + -2.4909 -2.4170 -2.2135 -2.1976 -2.1504 -2.0603 -2.0225 -1.6620 + -1.6329 -1.5746 -1.4700 -1.0385 -0.9538 -0.7814 -0.1878 0.3085 + 0.3869 0.3947 0.4313 0.5626 0.5798 0.6624 0.7306 0.8542 + 0.9757 1.0289 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.4936 -12.4929 -12.0019 -11.9898 -11.9888 -11.9777 -11.3140 -11.3133 + -10.9083 -10.9004 -10.8761 -10.8667 -10.8001 -10.7999 -10.5818 -10.5802 + -10.0345 -10.0280 -9.4468 -9.4433 -9.4282 -9.4234 -9.3847 -9.3792 + -7.9517 -7.9315 -7.8418 -7.8193 -7.7663 -7.7658 -7.7601 -7.7594 + -6.9659 -6.9645 -6.3704 -6.3369 -6.2074 -6.1835 -6.1303 -6.1236 + -5.8369 -5.8339 -5.2880 -5.2833 -5.2786 -5.2727 -5.2447 -5.2421 + -5.2356 -5.2188 -5.2101 -5.2036 -4.9473 -4.9416 -4.8033 -4.7986 + -4.7415 -4.7351 -4.6866 -4.6864 -4.6248 -4.6183 -4.2959 -4.2882 + -4.1739 -4.1733 -4.1451 -4.1322 -4.0984 -4.0875 -3.5344 -3.5341 + -3.5186 -3.4980 -3.4828 -3.4581 -3.4384 -3.4336 -2.4889 -2.4835 + -2.3360 -2.2507 -2.1803 -2.0953 -1.8866 -1.8594 -1.8542 -1.8432 + -1.8251 -1.7917 -1.2533 -1.2075 -0.9763 -0.9129 0.1299 0.1304 + 0.4876 0.5086 0.7936 0.7976 0.9531 0.9555 0.9671 0.9703 + 1.1107 1.1253 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.8704 -12.8688 -11.9204 -11.9165 -11.5952 -11.5909 -11.1725 -11.1714 + -11.1507 -11.1485 -10.9813 -10.9781 -10.2302 -10.2291 -10.1769 -10.1760 + -10.1271 -10.1190 -9.8177 -9.8171 -9.1456 -9.1338 -8.7242 -8.7228 + -8.5189 -8.5167 -8.5124 -8.5098 -7.9980 -7.9959 -7.9360 -7.9351 + -7.5687 -7.5632 -7.2911 -7.2903 -6.8316 -6.8238 -6.4244 -6.4236 + -6.3139 -6.3125 -5.3796 -5.3729 -5.1209 -5.1166 -5.0798 -5.0793 + -4.9816 -4.9741 -4.6422 -4.6418 -4.4618 -4.4545 -4.4533 -4.4527 + -4.3948 -4.3929 -4.1222 -4.1208 -4.0321 -4.0300 -3.9813 -3.9791 + -3.5539 -3.5519 -3.5300 -3.5241 -3.4938 -3.4926 -3.4926 -3.4859 + -3.4346 -3.4314 -3.1503 -3.1462 -2.6732 -2.6678 -2.5414 -2.5210 + -2.4213 -2.4204 -2.2775 -2.2745 -2.0945 -2.0704 -1.9656 -1.9611 + -1.6316 -1.6245 -1.4255 -1.4206 -0.4201 -0.4014 -0.2035 -0.1967 + -0.0902 -0.0677 -0.0233 -0.0189 0.3778 0.3800 0.4433 0.4454 + 0.5986 0.6019 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7417 -12.7402 -11.7926 -11.7917 -11.7826 -11.7801 -11.4878 -11.4836 + -10.9379 -10.9363 -10.8549 -10.8518 -10.7997 -10.7955 -10.1164 -10.1154 + -10.0630 -10.0603 -9.6984 -9.6976 -9.2748 -9.2729 -9.0879 -9.0814 + -8.3711 -8.3687 -8.3110 -8.3102 -7.5826 -7.5771 -7.5327 -7.5306 + -7.3818 -7.3807 -7.2212 -7.2190 -6.7682 -6.7597 -5.9730 -5.9716 + -5.8695 -5.8689 -5.4506 -5.4465 -5.4432 -5.4383 -5.2118 -5.2087 + -5.0834 -5.0811 -4.8954 -4.8950 -4.6803 -4.6784 -4.4711 -4.4690 + -4.4671 -4.4651 -4.3694 -4.3670 -4.1400 -4.1344 -4.0294 -4.0273 + -4.0038 -4.0007 -3.7256 -3.7241 -3.6330 -3.6316 -3.5045 -3.4982 + -3.4059 -3.4024 -3.3781 -3.3733 -3.2382 -3.2356 -3.1222 -3.1202 + -2.4876 -2.4661 -2.1974 -2.1954 -2.0583 -2.0349 -1.9345 -1.9334 + -1.5713 -1.5644 -1.3538 -1.3457 -0.2146 -0.2007 -0.1777 -0.1609 + 0.2527 0.2601 0.6775 0.6798 0.8736 0.8760 1.0420 1.0455 + 1.0700 1.0718 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.3662 -12.3658 -12.3650 -12.3639 -11.4046 -11.4031 -11.4000 -11.3990 + -11.2028 -11.2023 -11.1992 -11.1981 -10.4999 -10.4979 -10.4955 -10.4950 + -9.7903 -9.7892 -9.7878 -9.7852 -9.3728 -9.3710 -9.3699 -9.3674 + -7.8694 -7.8638 -7.8611 -7.8569 -7.7627 -7.7573 -7.7526 -7.7481 + -6.8001 -6.7924 -6.7797 -6.7795 -6.1044 -6.1014 -6.1008 -6.0967 + -5.7258 -5.7233 -5.7230 -5.7202 -5.2115 -5.2109 -5.2083 -5.2069 + -5.1329 -5.1275 -5.1245 -5.1199 -4.7366 -4.7354 -4.7348 -4.7331 + -4.6432 -4.6426 -4.6361 -4.6338 -4.4210 -4.4138 -4.4137 -4.4089 + -4.2546 -4.2507 -4.2503 -4.2462 -3.9476 -3.9440 -3.9381 -3.9380 + -3.3158 -3.3157 -3.3120 -3.3084 -3.2652 -3.2638 -3.2630 -3.2610 + -2.2560 -2.2371 -2.1920 -2.1550 -1.8557 -1.8506 -1.8391 -1.8250 + -1.6210 -1.6164 -1.6136 -1.6089 -0.1997 -0.1852 -0.1764 -0.1559 + 0.9322 0.9341 0.9352 0.9367 1.1261 1.1284 1.1297 1.1321 + 1.1865 1.1923 + + the Fermi energy is -1.7160 ev + +! total energy = -473.83292038 Ry + Harris-Foulkes estimate = -473.83292038 Ry + estimated scf accuracy < 6.7E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2938.09531455 Ry + hartree contribution = 1500.31204089 Ry + xc contribution = -255.20875158 Ry + ewald contribution = 1219.16088243 Ry + smearing contrib. (-TS) = -0.00177756 Ry + + convergence has been achieved in 16 iterations + + negative rho (up, down): 3.874E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = 0.00098385 -0.02369528 0.00780105 + atom 2 type 2 force = 0.00098386 0.02369526 0.00780104 + atom 3 type 2 force = -0.00100371 -0.02369331 0.00776159 + atom 4 type 2 force = -0.00100371 0.02369329 0.00776159 + atom 5 type 2 force = -0.00098726 -0.02366907 0.00773923 + atom 6 type 2 force = -0.00098727 0.02366903 0.00773927 + atom 7 type 2 force = 0.00102533 -0.02366632 0.00772344 + atom 8 type 2 force = 0.00102537 0.02366632 0.00772346 + atom 9 type 2 force = -0.00104703 -0.02365827 0.00771586 + atom 10 type 2 force = -0.00104701 0.02365824 0.00771584 + atom 11 type 2 force = 0.00101918 -0.02365398 0.00772832 + atom 12 type 2 force = 0.00101920 0.02365398 0.00772830 + atom 13 type 2 force = 0.00101866 -0.02369883 0.00777460 + atom 14 type 2 force = 0.00101866 0.02369884 0.00777463 + atom 15 type 2 force = -0.00098019 -0.02369543 0.00777500 + atom 16 type 2 force = -0.00098019 0.02369543 0.00777499 + atom 17 type 1 force = -0.00298059 0.00000001 -0.00239651 + atom 18 type 1 force = 0.00295214 0.00000001 -0.00232337 + atom 19 type 1 force = -0.00298165 0.00000004 -0.00248355 + atom 20 type 1 force = 0.00286873 -0.00000005 -0.00238352 + atom 21 type 1 force = -0.00298754 0.00000004 -0.00232494 + atom 22 type 1 force = 0.00291855 -0.00000002 -0.00244626 + atom 23 type 1 force = -0.00295841 -0.00000003 -0.00244259 + atom 24 type 1 force = 0.00297164 0.00000004 -0.00249216 + atom 25 type 1 force = -0.00012753 -0.00000038 -0.01044226 + atom 26 type 1 force = 0.00002786 0.00000082 -0.01571336 + atom 27 type 1 force = 0.00009550 -0.00000077 -0.01216166 + atom 28 type 1 force = 0.00034063 0.00000036 -0.01480022 + atom 29 type 1 force = 0.00054427 0.00000001 -0.01005801 + atom 30 type 1 force = -0.00020250 -0.00000016 -0.01571446 + atom 31 type 1 force = -0.00014257 0.00000025 -0.01207096 + atom 32 type 1 force = -0.00010304 0.00000040 -0.01576446 + atom 33 type 1 force = 0.00113617 0.00084692 0.02090929 + atom 34 type 1 force = -0.00002222 -0.00059695 0.02097192 + atom 35 type 1 force = 0.00019101 0.00168070 0.00290503 + atom 36 type 1 force = 0.00019089 -0.00168191 0.00290638 + atom 37 type 1 force = 0.00138425 0.00123631 0.00290868 + atom 38 type 1 force = 0.00138572 -0.00123662 0.00290942 + atom 39 type 1 force = -0.00002222 0.00059822 0.02097217 + atom 40 type 1 force = 0.00113644 -0.00084715 0.02090952 + atom 41 type 1 force = -0.00497611 -0.00002779 -0.03085993 + atom 42 type 1 force = -0.00372309 -0.00034546 -0.03124709 + atom 43 type 1 force = 0.00349155 0.00015284 -0.03176885 + atom 44 type 1 force = 0.00349137 -0.00015275 -0.03176978 + atom 45 type 1 force = 0.00328303 0.00021703 -0.03110605 + atom 46 type 1 force = 0.00328087 -0.00021591 -0.03110778 + atom 47 type 1 force = -0.00372236 0.00034517 -0.03124715 + atom 48 type 1 force = -0.00497649 0.00002639 -0.03085996 + atom 49 type 1 force = 0.02715955 -0.00000010 0.02093664 + atom 50 type 1 force = -0.02799398 -0.00000040 0.02087002 + atom 51 type 1 force = 0.03495958 -0.00000095 0.01759566 + atom 52 type 1 force = -0.03357385 0.00000050 0.01873376 + atom 53 type 1 force = 0.02878581 0.00000024 0.02051680 + atom 54 type 1 force = -0.02844174 0.00000077 0.02099629 + atom 55 type 1 force = 0.03311873 -0.00000028 0.01989468 + atom 56 type 1 force = -0.03583617 0.00000071 0.01701038 + + Total force = 0.143912 Total SCF correction = 0.000086 + + number of scf cycles = 9 + number of bfgs steps = 8 + + energy old = -473.8289404600 Ry + energy new = -473.8329203753 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.1663458060 bohr + new conv_thr = 0.0000000717 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624834386 0.374672151 0.175795382 +Si 0.125065181 0.125277898 0.175674761 +Si 0.375017554 0.124768704 0.174443675 +Si 0.375017434 0.375231529 0.174443532 +Si 0.874874131 0.124971366 0.174281290 +Si 0.874874075 0.375028666 0.174281433 +Si 0.125065298 0.374721850 0.175674643 +Si 0.624834405 0.125327946 0.175795280 +Si 0.755460934 0.374866234 0.268221991 +Si 0.254945497 0.124989482 0.268011647 +Si 0.495222254 0.124953777 0.268054095 +Si 0.495222101 0.375046276 0.268054349 +Si -0.004888962 0.125069297 0.267985188 +Si -0.004888464 0.374930482 0.267985605 +Si 0.254945347 0.375010828 0.268011798 +Si 0.755461131 0.125133755 0.268222019 +Si 0.009259715 0.000000042 0.345362006 +Si 0.240164785 0.000000295 0.345430196 +Si 0.014935423 0.249999908 0.344941153 +Si 0.236267923 0.250000026 0.344706919 +Si 0.511803580 0.000000014 0.344921720 +Si 0.739610082 -0.000000095 0.345189087 +Si 0.512364744 0.249999967 0.344992482 +Si 0.733014940 0.249999838 0.344413849 + + + + Writing output data file si.save + Check: negative starting charge= -0.004233 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004328 + + negative rho (up, down): 4.048E-03 0.000E+00 + + total cpu time spent up to now is 2358.1 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 13.0 + + negative rho (up, down): 3.989E-03 0.000E+00 + + total cpu time spent up to now is 2398.3 secs + + total energy = -473.83496171 Ry + Harris-Foulkes estimate = -473.83794941 Ry + estimated scf accuracy < 0.00549233 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.12E-06, avg # of iterations = 8.7 + + negative rho (up, down): 3.982E-03 0.000E+00 + + total cpu time spent up to now is 2423.0 secs + + total energy = -473.83130465 Ry + Harris-Foulkes estimate = -473.84003530 Ry + estimated scf accuracy < 0.03070491 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.12E-06, avg # of iterations = 8.7 + + negative rho (up, down): 3.975E-03 0.000E+00 + + total cpu time spent up to now is 2448.2 secs + + total energy = -473.83249684 Ry + Harris-Foulkes estimate = -473.84015234 Ry + estimated scf accuracy < 0.05620554 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.12E-06, avg # of iterations = 9.3 + + negative rho (up, down): 3.969E-03 0.000E+00 + + total cpu time spent up to now is 2471.5 secs + + total energy = -473.83528344 Ry + Harris-Foulkes estimate = -473.83838963 Ry + estimated scf accuracy < 0.02183088 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.12E-06, avg # of iterations = 5.7 + + negative rho (up, down): 3.967E-03 0.000E+00 + + total cpu time spent up to now is 2489.4 secs + + total energy = -473.83647005 Ry + Harris-Foulkes estimate = -473.83716611 Ry + estimated scf accuracy < 0.00403292 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.29E-06, avg # of iterations = 4.5 + + negative rho (up, down): 3.961E-03 0.000E+00 + + total cpu time spent up to now is 2505.0 secs + + total energy = -473.83676786 Ry + Harris-Foulkes estimate = -473.83707334 Ry + estimated scf accuracy < 0.00207351 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.18E-06, avg # of iterations = 1.2 + + negative rho (up, down): 3.959E-03 0.000E+00 + + total cpu time spent up to now is 2518.8 secs + + total energy = -473.83689597 Ry + Harris-Foulkes estimate = -473.83697550 Ry + estimated scf accuracy < 0.00027551 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.57E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.958E-03 0.000E+00 + + total cpu time spent up to now is 2534.9 secs + + total energy = -473.83693676 Ry + Harris-Foulkes estimate = -473.83696313 Ry + estimated scf accuracy < 0.00009330 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.30E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.958E-03 0.000E+00 + + total cpu time spent up to now is 2549.8 secs + + total energy = -473.83694726 Ry + Harris-Foulkes estimate = -473.83695111 Ry + estimated scf accuracy < 0.00001136 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.45E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.958E-03 0.000E+00 + + total cpu time spent up to now is 2567.2 secs + + total energy = -473.83694900 Ry + Harris-Foulkes estimate = -473.83695133 Ry + estimated scf accuracy < 0.00000855 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.86E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.958E-03 0.000E+00 + + total cpu time spent up to now is 2582.3 secs + + total energy = -473.83694992 Ry + Harris-Foulkes estimate = -473.83695061 Ry + estimated scf accuracy < 0.00000185 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.05E-09, avg # of iterations = 3.3 + + negative rho (up, down): 3.958E-03 0.000E+00 + + total cpu time spent up to now is 2599.3 secs + + total energy = -473.83695017 Ry + Harris-Foulkes estimate = -473.83695054 Ry + estimated scf accuracy < 0.00000150 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.50E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.958E-03 0.000E+00 + + total cpu time spent up to now is 2614.1 secs + + total energy = -473.83695034 Ry + Harris-Foulkes estimate = -473.83695039 Ry + estimated scf accuracy < 0.00000022 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.24E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.958E-03 0.000E+00 + + total cpu time spent up to now is 2630.5 secs + + total energy = -473.83695036 Ry + Harris-Foulkes estimate = -473.83695039 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.17E-11, avg # of iterations = 2.2 + + negative rho (up, down): 3.958E-03 0.000E+00 + + total cpu time spent up to now is 2646.3 secs + + total energy = -473.83695035 Ry + Harris-Foulkes estimate = -473.83695039 Ry + estimated scf accuracy < 0.00000031 Ry + + iteration # 16 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.17E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.958E-03 0.000E+00 + + total cpu time spent up to now is 2661.2 secs + + total energy = -473.83695036 Ry + Harris-Foulkes estimate = -473.83695039 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 17 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.17E-11, avg # of iterations = 1.5 + + negative rho (up, down): 3.958E-03 0.000E+00 + + total cpu time spent up to now is 2675.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0087 -12.5153 -12.5087 -11.7300 -11.3684 -11.3447 -11.3100 -11.2965 + -11.2790 -11.1883 -10.8264 -10.8005 -10.7662 -10.6774 -10.4136 -9.9100 + -9.9047 -9.8306 -9.4882 -9.3427 -9.3207 -9.3151 -9.2742 -9.1017 + -8.8774 -8.5804 -8.1246 -8.0962 -8.0892 -8.0788 -8.0753 -7.9216 + -7.8039 -7.3607 -7.2449 -7.1967 -6.9096 -6.4424 -6.3868 -6.3682 + -6.3068 -6.2180 -6.0399 -5.4013 -5.1255 -4.9692 -4.8393 -4.8217 + -4.7258 -4.7127 -4.6260 -4.6070 -4.5680 -4.5536 -4.5478 -4.4516 + -4.4490 -4.4335 -4.3881 -4.2481 -4.1348 -4.1101 -4.0425 -3.9913 + -3.9722 -3.9088 -3.8860 -3.8854 -3.5394 -3.3715 -3.3392 -3.2244 + -3.1167 -2.9777 -2.6904 -2.6887 -2.6632 -2.6112 -2.6086 -2.5462 + -2.5303 -2.4598 -2.2397 -2.2042 -2.1705 -2.1378 -2.1084 -1.5697 + -1.5619 -1.5222 -1.5040 -1.0956 -0.8752 -0.7606 -0.5152 -0.2986 + -0.0978 0.0807 0.0845 0.0984 0.1822 0.2240 0.2780 0.3441 + 0.5420 0.5580 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8795 -12.3863 -12.3771 -11.9195 -11.6223 -11.4274 -11.3934 -11.2524 + -11.2072 -11.1976 -11.0648 -11.0494 -10.5909 -10.5797 -10.3096 -10.1551 + -9.9845 -9.7898 -9.7856 -9.7138 -9.6534 -9.1999 -9.0649 -9.0004 + -8.4224 -8.3937 -8.3363 -8.3289 -7.8062 -7.7932 -7.4186 -7.3482 + -7.3062 -7.2979 -7.2768 -7.2076 -6.8475 -6.2502 -5.9726 -5.9350 + -5.9303 -5.9029 -5.8735 -5.4996 -5.4049 -5.2571 -5.0603 -5.0248 + -4.9877 -4.9317 -4.9051 -4.8912 -4.8613 -4.7919 -4.7894 -4.5715 + -4.5070 -4.4342 -4.4284 -4.3970 -4.3741 -4.2926 -4.2444 -4.1392 + -3.8273 -3.7847 -3.7672 -3.7502 -3.6582 -3.6362 -3.6272 -3.5541 + -3.5361 -3.5185 -3.2546 -3.2420 -3.2409 -3.0968 -2.6787 -2.5632 + -2.4857 -2.4605 -2.1565 -2.1234 -2.1131 -2.0761 -2.0387 -1.5578 + -1.5330 -1.4749 -1.4266 -0.9668 -0.9064 -0.7125 -0.1770 0.3185 + 0.3950 0.4152 0.4196 0.5190 0.6010 0.6648 0.6693 0.8569 + 0.9554 0.9884 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5031 -12.5005 -12.0171 -12.0026 -12.0005 -11.9808 -11.3366 -11.3362 + -10.9414 -10.9282 -10.9017 -10.8878 -10.8060 -10.8036 -10.6394 -10.6376 + -10.0282 -10.0183 -9.4520 -9.4509 -9.4472 -9.4445 -9.4063 -9.3961 + -7.9908 -7.9611 -7.7951 -7.7765 -7.7749 -7.7599 -7.7358 -7.7351 + -6.9299 -6.9262 -6.4225 -6.3711 -6.1870 -6.1768 -6.1619 -6.1561 + -5.8488 -5.8453 -5.3292 -5.3151 -5.3037 -5.2981 -5.2665 -5.2614 + -5.2439 -5.2216 -5.1913 -5.1894 -4.9847 -4.9720 -4.8240 -4.8159 + -4.7342 -4.7243 -4.6756 -4.6746 -4.6189 -4.6101 -4.2998 -4.2858 + -4.1909 -4.1896 -4.1653 -4.1502 -4.0799 -4.0677 -3.5520 -3.5268 + -3.5041 -3.5034 -3.4697 -3.4419 -3.4327 -3.4299 -2.4707 -2.4702 + -2.4607 -2.3357 -2.2699 -2.1295 -1.7621 -1.7620 -1.7570 -1.7082 + -1.6951 -1.6570 -1.2465 -1.1972 -0.9141 -0.8239 0.1459 0.1493 + 0.5073 0.5488 0.7859 0.7966 0.9447 0.9574 0.9911 0.9918 + 1.0947 1.1197 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.8837 -12.8807 -11.9393 -11.9327 -11.6287 -11.6223 -11.1686 -11.1668 + -11.1502 -11.1466 -11.0269 -11.0217 -10.2272 -10.2260 -10.1728 -10.1716 + -10.1277 -10.1148 -9.8276 -9.8262 -9.2349 -9.2157 -8.7573 -8.7542 + -8.5467 -8.5450 -8.5434 -8.5414 -8.0577 -8.0541 -7.9370 -7.9347 + -7.5785 -7.5691 -7.2250 -7.2234 -6.7859 -6.7752 -6.4192 -6.4180 + -6.3022 -6.3004 -5.3793 -5.3685 -5.0695 -5.0688 -5.0591 -5.0525 + -4.9849 -4.9728 -4.6401 -4.6381 -4.4795 -4.4665 -4.4426 -4.4365 + -4.4112 -4.4082 -4.1590 -4.1559 -4.0030 -3.9994 -3.9375 -3.9342 + -3.5593 -3.5554 -3.5324 -3.5289 -3.4918 -3.4862 -3.4842 -3.4835 + -3.4520 -3.4439 -3.2102 -3.2031 -2.7271 -2.7199 -2.6270 -2.5925 + -2.4727 -2.4710 -2.2055 -2.1937 -2.1231 -2.0873 -1.9452 -1.9399 + -1.5253 -1.5156 -1.3485 -1.3435 -0.4118 -0.3881 -0.2299 -0.2200 + -0.0826 -0.0544 -0.0286 -0.0206 0.3294 0.3346 0.4254 0.4293 + 0.5954 0.6017 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7541 -12.7513 -11.8098 -11.8058 -11.7876 -11.7848 -11.5194 -11.5131 + -10.9475 -10.9460 -10.8991 -10.8940 -10.8055 -10.7986 -10.1142 -10.1131 + -10.0820 -10.0781 -9.7095 -9.7080 -9.2912 -9.2885 -9.1392 -9.1290 + -8.3812 -8.3770 -8.3304 -8.3283 -7.5965 -7.5878 -7.5604 -7.5578 + -7.3184 -7.3166 -7.2616 -7.2584 -6.7233 -6.7116 -5.9635 -5.9615 + -5.8687 -5.8673 -5.4589 -5.4515 -5.4435 -5.4360 -5.1775 -5.1747 + -5.0997 -5.0966 -4.8758 -4.8751 -4.7190 -4.7145 -4.4996 -4.4962 + -4.4638 -4.4587 -4.3678 -4.3634 -4.1516 -4.1439 -4.0674 -4.0648 + -3.9730 -3.9678 -3.7561 -3.7543 -3.6179 -3.6158 -3.4856 -3.4780 + -3.4269 -3.4196 -3.3992 -3.3908 -3.2127 -3.2091 -3.1633 -3.1614 + -2.5770 -2.5426 -2.1206 -2.0949 -2.0805 -2.0529 -1.8979 -1.8973 + -1.4664 -1.4580 -1.2479 -1.2356 -0.2134 -0.1934 -0.1482 -0.1292 + 0.2378 0.2486 0.6366 0.6401 0.8739 0.8803 1.0857 1.0924 + 1.0951 1.0966 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.3770 -12.3746 -12.3740 -12.3716 -11.4194 -11.4193 -11.4141 -11.4104 + -11.2273 -11.2266 -11.2226 -11.2193 -10.5388 -10.5358 -10.5328 -10.5318 + -9.7929 -9.7911 -9.7893 -9.7857 -9.3919 -9.3886 -9.3858 -9.3827 + -7.8930 -7.8815 -7.8754 -7.8694 -7.7338 -7.7268 -7.7156 -7.7107 + -6.7850 -6.7713 -6.7584 -6.7543 -6.1410 -6.1361 -6.1356 -6.1280 + -5.7421 -5.7394 -5.7393 -5.7353 -5.2437 -5.2421 -5.2358 -5.2345 + -5.1438 -5.1347 -5.1344 -5.1237 -4.7496 -4.7469 -4.7462 -4.7430 + -4.6367 -4.6351 -4.6254 -4.6222 -4.4234 -4.4140 -4.4130 -4.4068 + -4.2496 -4.2443 -4.2421 -4.2372 -3.9670 -3.9596 -3.9539 -3.9535 + -3.3108 -3.3052 -3.3045 -3.2953 -3.2632 -3.2601 -3.2576 -3.2530 + -2.3501 -2.3252 -2.2448 -2.1906 -1.7402 -1.7327 -1.7186 -1.7067 + -1.5466 -1.5360 -1.5353 -1.5215 -0.1838 -0.1551 -0.1508 -0.1211 + 0.9559 0.9571 0.9616 0.9630 1.1134 1.1190 1.1227 1.1281 + 1.1946 1.1964 + + the Fermi energy is -1.6071 ev + +! total energy = -473.83695036 Ry + Harris-Foulkes estimate = -473.83695038 Ry + estimated scf accuracy < 0.00000002 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2950.00589975 Ry + hartree contribution = 1506.31320803 Ry + xc contribution = -255.33701757 Ry + ewald contribution = 1225.19503047 Ry + smearing contrib. (-TS) = -0.00227154 Ry + + convergence has been achieved in 17 iterations + + negative rho (up, down): 3.958E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = 0.00086965 -0.02366229 0.00785237 + atom 2 type 2 force = 0.00086961 0.02366228 0.00785237 + atom 3 type 2 force = -0.00090183 -0.02366286 0.00779985 + atom 4 type 2 force = -0.00090182 0.02366283 0.00779983 + atom 5 type 2 force = -0.00095315 -0.02362838 0.00775927 + atom 6 type 2 force = -0.00095312 0.02362837 0.00775927 + atom 7 type 2 force = 0.00102167 -0.02363001 0.00772859 + atom 8 type 2 force = 0.00102167 0.02362999 0.00772860 + atom 9 type 2 force = -0.00106157 -0.02361130 0.00773825 + atom 10 type 2 force = -0.00106155 0.02361128 0.00773827 + atom 11 type 2 force = 0.00100897 -0.02360774 0.00775452 + atom 12 type 2 force = 0.00100897 0.02360771 0.00775451 + atom 13 type 2 force = 0.00093870 -0.02367602 0.00780798 + atom 14 type 2 force = 0.00093870 0.02367599 0.00780800 + atom 15 type 2 force = -0.00086833 -0.02365843 0.00781172 + atom 16 type 2 force = -0.00086834 0.02365843 0.00781173 + atom 17 type 1 force = -0.00280356 -0.00000001 -0.00250376 + atom 18 type 1 force = 0.00286185 0.00000003 -0.00247137 + atom 19 type 1 force = -0.00309445 0.00000005 -0.00261282 + atom 20 type 1 force = 0.00299784 -0.00000009 -0.00253900 + atom 21 type 1 force = -0.00291896 0.00000004 -0.00248842 + atom 22 type 1 force = 0.00277312 -0.00000007 -0.00259005 + atom 23 type 1 force = -0.00313751 -0.00000001 -0.00264028 + atom 24 type 1 force = 0.00317433 0.00000002 -0.00264046 + atom 25 type 1 force = -0.00012186 -0.00000063 -0.01186234 + atom 26 type 1 force = 0.00004844 0.00000109 -0.01895640 + atom 27 type 1 force = 0.00018483 -0.00000109 -0.01425763 + atom 28 type 1 force = 0.00048130 0.00000051 -0.01783876 + atom 29 type 1 force = 0.00075141 0.00000016 -0.01128734 + atom 30 type 1 force = -0.00037099 -0.00000018 -0.01874783 + atom 31 type 1 force = -0.00024549 0.00000048 -0.01408986 + atom 32 type 1 force = -0.00024467 0.00000049 -0.01945901 + atom 33 type 1 force = 0.00154661 0.00153410 0.02933753 + atom 34 type 1 force = -0.00005401 -0.00110750 0.02947355 + atom 35 type 1 force = 0.00028840 0.00275591 0.00581793 + atom 36 type 1 force = 0.00028854 -0.00275760 0.00581988 + atom 37 type 1 force = 0.00211659 0.00207879 0.00603053 + atom 38 type 1 force = 0.00211867 -0.00207913 0.00603195 + atom 39 type 1 force = -0.00005397 0.00110927 0.02947426 + atom 40 type 1 force = 0.00154711 -0.00153474 0.02933771 + atom 41 type 1 force = -0.00918840 -0.00020195 -0.04365942 + atom 42 type 1 force = -0.00736951 -0.00041942 -0.04464226 + atom 43 type 1 force = 0.00696442 0.00028281 -0.04548183 + atom 44 type 1 force = 0.00696403 -0.00028327 -0.04548327 + atom 45 type 1 force = 0.00684253 0.00051037 -0.04440358 + atom 46 type 1 force = 0.00683960 -0.00050884 -0.04440645 + atom 47 type 1 force = -0.00736870 0.00041948 -0.04464251 + atom 48 type 1 force = -0.00918889 0.00020008 -0.04365982 + atom 49 type 1 force = 0.03623831 0.00000004 0.03224567 + atom 50 type 1 force = -0.03708382 -0.00000091 0.03193958 + atom 51 type 1 force = 0.04582901 -0.00000131 0.02627131 + atom 52 type 1 force = -0.04424708 0.00000070 0.02827877 + atom 53 type 1 force = 0.03811822 0.00000062 0.03147574 + atom 54 type 1 force = -0.03769064 0.00000073 0.03203981 + atom 55 type 1 force = 0.04317044 -0.00000009 0.03017724 + atom 56 type 1 force = -0.04707137 0.00000126 0.02510792 + + Total force = 0.201991 Total SCF correction = 0.000198 + + number of scf cycles = 10 + number of bfgs steps = 9 + + energy old = -473.8329203753 Ry + energy new = -473.8369503577 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.2428040526 bohr + new conv_thr = 0.0000000806 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624729327 0.374555829 0.175136963 +Si 0.125089851 0.125375467 0.174959045 +Si 0.375030803 0.124733025 0.173380770 +Si 0.375030580 0.375267278 0.173380574 +Si 0.874834375 0.125061850 0.173169814 +Si 0.874834314 0.374938133 0.173170024 +Si 0.125090005 0.374624208 0.174958880 +Si 0.624729300 0.125444369 0.175136789 +Si 0.757940989 0.374738624 0.269495302 +Si 0.257141036 0.125008679 0.269061177 +Si 0.493095778 0.124947650 0.269104298 +Si 0.493095513 0.375052425 0.269104713 +Si -0.007036209 0.125163728 0.269035188 +Si -0.007035516 0.374835988 0.269035836 +Si 0.257140855 0.374991703 0.269061450 +Si 0.757941346 0.125261328 0.269495339 +Si 0.013540163 0.000000072 0.341692269 +Si 0.235587934 0.000000434 0.341735304 +Si 0.021368376 0.249999813 0.340759910 +Si 0.230324694 0.250000005 0.340476430 +Si 0.516845751 0.000000010 0.340946854 +Si 0.734717049 -0.000000068 0.341357024 +Si 0.518199067 0.249999921 0.340976465 +Si 0.726073248 0.249999713 0.339853581 + + + + Writing output data file si.save + Check: negative starting charge= -0.004328 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004460 + + negative rho (up, down): 4.227E-03 0.000E+00 + + total cpu time spent up to now is 2681.2 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + c_bands: 3 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 13.5 + + negative rho (up, down): 4.128E-03 0.000E+00 + + total cpu time spent up to now is 2726.0 secs + + total energy = -473.84208358 Ry + Harris-Foulkes estimate = -473.85051469 Ry + estimated scf accuracy < 0.01464408 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.32E-06, avg # of iterations = 8.5 + + negative rho (up, down): 4.117E-03 0.000E+00 + + total cpu time spent up to now is 2751.6 secs + + total energy = -473.83150800 Ry + Harris-Foulkes estimate = -473.85871367 Ry + estimated scf accuracy < 0.10623435 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.32E-06, avg # of iterations = 9.8 + + negative rho (up, down): 4.104E-03 0.000E+00 + + total cpu time spent up to now is 2777.4 secs + + total energy = -473.84128348 Ry + Harris-Foulkes estimate = -473.85272088 Ry + estimated scf accuracy < 0.05969829 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.32E-06, avg # of iterations = 8.3 + + negative rho (up, down): 4.097E-03 0.000E+00 + + total cpu time spent up to now is 2799.9 secs + + total energy = -473.84397388 Ry + Harris-Foulkes estimate = -473.85081815 Ry + estimated scf accuracy < 0.04589665 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.32E-06, avg # of iterations = 4.7 + + negative rho (up, down): 4.087E-03 0.000E+00 + + total cpu time spent up to now is 2816.9 secs + + total energy = -473.84715954 Ry + Harris-Foulkes estimate = -473.84824373 Ry + estimated scf accuracy < 0.00509202 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.89E-06, avg # of iterations = 6.7 + + negative rho (up, down): 4.083E-03 0.000E+00 + + total cpu time spent up to now is 2834.8 secs + + total energy = -473.84756868 Ry + Harris-Foulkes estimate = -473.84796634 Ry + estimated scf accuracy < 0.00152611 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.67E-07, avg # of iterations = 2.2 + + negative rho (up, down): 4.080E-03 0.000E+00 + + total cpu time spent up to now is 2849.8 secs + + total energy = -473.84775802 Ry + Harris-Foulkes estimate = -473.84786023 Ry + estimated scf accuracy < 0.00035881 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.04E-07, avg # of iterations = 3.0 + + negative rho (up, down): 4.079E-03 0.000E+00 + + total cpu time spent up to now is 2866.3 secs + + total energy = -473.84773688 Ry + Harris-Foulkes estimate = -473.84791042 Ry + estimated scf accuracy < 0.00119529 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.04E-07, avg # of iterations = 2.2 + + negative rho (up, down): 4.079E-03 0.000E+00 + + total cpu time spent up to now is 2881.2 secs + + total energy = -473.84780745 Ry + Harris-Foulkes estimate = -473.84784748 Ry + estimated scf accuracy < 0.00022262 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.26E-07, avg # of iterations = 1.8 + + negative rho (up, down): 4.079E-03 0.000E+00 + + total cpu time spent up to now is 2895.5 secs + + total energy = -473.84782560 Ry + Harris-Foulkes estimate = -473.84783494 Ry + estimated scf accuracy < 0.00003724 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.12E-08, avg # of iterations = 3.0 + + negative rho (up, down): 4.078E-03 0.000E+00 + + total cpu time spent up to now is 2912.2 secs + + total energy = -473.84782923 Ry + Harris-Foulkes estimate = -473.84783550 Ry + estimated scf accuracy < 0.00002328 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.32E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.078E-03 0.000E+00 + + total cpu time spent up to now is 2927.0 secs + + total energy = -473.84783133 Ry + Harris-Foulkes estimate = -473.84783292 Ry + estimated scf accuracy < 0.00000598 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.39E-09, avg # of iterations = 3.0 + + negative rho (up, down): 4.078E-03 0.000E+00 + + total cpu time spent up to now is 2943.1 secs + + total energy = -473.84783215 Ry + Harris-Foulkes estimate = -473.84783275 Ry + estimated scf accuracy < 0.00000270 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.54E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.078E-03 0.000E+00 + + total cpu time spent up to now is 2958.0 secs + + total energy = -473.84783231 Ry + Harris-Foulkes estimate = -473.84783264 Ry + estimated scf accuracy < 0.00000154 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.76E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.078E-03 0.000E+00 + + total cpu time spent up to now is 2972.5 secs + + total energy = -473.84783235 Ry + Harris-Foulkes estimate = -473.84783257 Ry + estimated scf accuracy < 0.00000108 Ry + + iteration # 16 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.15E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.078E-03 0.000E+00 + + total cpu time spent up to now is 2987.1 secs + + total energy = -473.84783240 Ry + Harris-Foulkes estimate = -473.84783260 Ry + estimated scf accuracy < 0.00000125 Ry + + iteration # 17 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.15E-10, avg # of iterations = 1.3 + + negative rho (up, down): 4.078E-03 0.000E+00 + + total cpu time spent up to now is 3002.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0195 -12.5554 -12.4924 -11.7502 -11.3939 -11.3534 -11.3259 -11.2788 + -11.2776 -11.2272 -10.8785 -10.7674 -10.7663 -10.6118 -10.3872 -9.9184 + -9.8746 -9.8240 -9.4601 -9.3886 -9.3656 -9.2973 -9.2857 -9.2080 + -8.8772 -8.6057 -8.1569 -8.1543 -8.1345 -8.0793 -8.0653 -7.9113 + -7.8383 -7.3705 -7.1238 -7.0683 -6.8289 -6.4199 -6.3673 -6.3513 + -6.3331 -6.1905 -5.9208 -5.3238 -5.0998 -5.0312 -4.8891 -4.8502 + -4.7947 -4.6717 -4.6327 -4.6152 -4.5250 -4.5156 -4.5150 -4.4257 + -4.4075 -4.4060 -4.2896 -4.2603 -4.1667 -3.9955 -3.9513 -3.9371 + -3.9148 -3.9015 -3.8724 -3.8414 -3.5782 -3.4112 -3.3700 -3.2492 + -3.1774 -3.0092 -2.8541 -2.7694 -2.6670 -2.5986 -2.5911 -2.5797 + -2.5528 -2.4912 -2.3400 -2.2003 -2.1015 -2.0135 -1.9940 -1.5669 + -1.4140 -1.3950 -1.2871 -1.0623 -0.7464 -0.5964 -0.4814 -0.2957 + -0.0770 0.0143 0.0283 0.0551 0.1443 0.2499 0.2887 0.3616 + 0.5540 0.5568 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8893 -12.4261 -12.3593 -11.9201 -11.6406 -11.4641 -11.3597 -11.2751 + -11.2148 -11.2125 -11.0877 -11.0614 -10.6025 -10.5652 -10.2832 -10.1586 + -10.0134 -9.7995 -9.7561 -9.7087 -9.6288 -9.2450 -9.0779 -9.0236 + -8.4143 -8.4020 -8.3463 -8.3262 -7.8433 -7.7993 -7.4276 -7.3423 + -7.3245 -7.2380 -7.2285 -7.1616 -6.7626 -6.2958 -5.9196 -5.9063 + -5.8672 -5.8565 -5.8503 -5.4426 -5.3861 -5.3254 -5.0903 -5.0852 + -5.0157 -4.9762 -4.8579 -4.8409 -4.8217 -4.7940 -4.7656 -4.5544 + -4.5388 -4.4285 -4.4197 -4.3997 -4.3392 -4.2705 -4.2492 -4.0824 + -3.9053 -3.7743 -3.7534 -3.7442 -3.6297 -3.6080 -3.5619 -3.5442 + -3.4971 -3.4678 -3.2893 -3.2659 -3.2525 -3.0421 -2.8659 -2.6401 + -2.5286 -2.4052 -2.2993 -2.1661 -1.9830 -1.9570 -1.8714 -1.5426 + -1.3927 -1.2461 -1.1995 -0.8356 -0.7984 -0.5851 -0.1642 0.3439 + 0.3610 0.4078 0.4536 0.5056 0.5933 0.6784 0.7015 0.8589 + 0.9447 0.9491 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5125 -12.5047 -12.0579 -12.0380 -11.9868 -11.9489 -11.3510 -11.3454 + -10.9626 -10.9380 -10.9166 -10.8976 -10.8162 -10.8060 -10.6750 -10.6734 + -10.0034 -9.9908 -9.4658 -9.4590 -9.4275 -9.4201 -9.4149 -9.3934 + -8.0529 -8.0070 -7.7856 -7.7839 -7.7119 -7.6898 -7.6801 -7.6657 + -6.8622 -6.8534 -6.4865 -6.4042 -6.2330 -6.2003 -6.1507 -6.1158 + -5.8477 -5.8455 -5.3676 -5.3436 -5.3255 -5.3179 -5.2925 -5.2818 + -5.2420 -5.2090 -5.1518 -5.1495 -5.0187 -4.9932 -4.8262 -4.8130 + -4.7100 -4.6929 -4.6584 -4.6567 -4.5914 -4.5824 -4.3021 -4.2801 + -4.1842 -4.1815 -4.1755 -4.1663 -4.0258 -4.0160 -3.5774 -3.5524 + -3.4548 -3.4526 -3.4193 -3.4131 -3.3885 -3.3575 -2.6870 -2.4700 + -2.4358 -2.4286 -2.4161 -2.2025 -1.6144 -1.6056 -1.5468 -1.5051 + -1.5000 -1.4626 -1.1734 -1.1210 -0.7884 -0.6607 0.1574 0.1714 + 0.5835 0.6624 0.7627 0.7875 0.9034 0.9332 1.0451 1.0472 + 1.0557 1.0918 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.8961 -12.8914 -11.9551 -11.9444 -11.6497 -11.6417 -11.1541 -11.1532 + -11.1491 -11.1485 -11.0534 -11.0457 -10.2122 -10.2096 -10.1564 -10.1549 + -10.1178 -10.0981 -9.8179 -9.8152 -9.3261 -9.2942 -8.7688 -8.7641 + -8.5706 -8.5650 -8.5454 -8.5408 -8.1143 -8.1090 -7.9244 -7.9190 + -7.6107 -7.5937 -7.1062 -7.1018 -6.7217 -6.7065 -6.3980 -6.3938 + -6.2752 -6.2709 -5.3918 -5.3721 -5.0417 -5.0408 -5.0108 -4.9890 + -4.9572 -4.9474 -4.6348 -4.6290 -4.4926 -4.4757 -4.4577 -4.4460 + -4.3857 -4.3830 -4.2019 -4.1965 -3.9175 -3.9096 -3.8515 -3.8469 + -3.5817 -3.5752 -3.5647 -3.5559 -3.5214 -3.5151 -3.4679 -3.4627 + -3.3584 -3.3459 -3.2404 -3.2268 -2.7979 -2.7681 -2.7580 -2.7399 + -2.5054 -2.5022 -2.2164 -2.1525 -2.0533 -2.0428 -1.8572 -1.8498 + -1.3661 -1.3513 -1.2386 -1.2307 -0.3374 -0.3097 -0.2694 -0.2531 + -0.0274 -0.0112 -0.0051 0.0279 0.3205 0.3341 0.4144 0.4200 + 0.5836 0.5967 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7657 -12.7611 -11.8256 -11.8185 -11.7891 -11.7836 -11.5390 -11.5309 + -10.9479 -10.9476 -10.9239 -10.9164 -10.8062 -10.7948 -10.1003 -10.0973 + -10.0869 -10.0823 -9.7008 -9.6983 -9.2957 -9.2923 -9.1724 -9.1575 + -8.3776 -8.3698 -8.3452 -8.3408 -7.6332 -7.6168 -7.5675 -7.5655 + -7.2953 -7.2911 -7.2032 -7.1985 -6.6607 -6.6441 -5.9424 -5.9377 + -5.8488 -5.8448 -5.4796 -5.4643 -5.4396 -5.4261 -5.1550 -5.1393 + -5.1028 -5.0918 -4.8227 -4.8201 -4.7557 -4.7479 -4.5280 -4.5234 + -4.4470 -4.4388 -4.3486 -4.3406 -4.1640 -4.1520 -4.1031 -4.0981 + -3.9166 -3.9083 -3.7725 -3.7686 -3.5990 -3.5958 -3.4471 -3.4424 + -3.4323 -3.4150 -3.3774 -3.3611 -3.1851 -3.1802 -3.1665 -3.1546 + -2.7335 -2.6802 -2.1929 -2.1291 -1.9337 -1.9239 -1.7971 -1.7949 + -1.3013 -1.2901 -1.0640 -1.0469 -0.1725 -0.1459 -0.0642 -0.0462 + 0.2259 0.2429 0.6056 0.6093 0.8614 0.8765 1.0772 1.0947 + 1.1290 1.1586 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.3885 -12.3827 -12.3809 -12.3765 -11.4339 -11.4266 -11.4251 -11.4127 + -11.2433 -11.2385 -11.2372 -11.2282 -10.5595 -10.5562 -10.5517 -10.5506 + -9.7827 -9.7796 -9.7789 -9.7738 -9.3923 -9.3883 -9.3792 -9.3762 + -7.9333 -7.9131 -7.9012 -7.8919 -7.6690 -7.6601 -7.6432 -7.6366 + -6.7617 -6.7344 -6.7267 -6.7104 -6.1738 -6.1667 -6.1635 -6.1521 + -5.7457 -5.7456 -5.7425 -5.7398 -5.2900 -5.2892 -5.2757 -5.2734 + -5.1230 -5.1131 -5.1099 -5.0950 -4.7588 -4.7537 -4.7515 -4.7462 + -4.6180 -4.6143 -4.6001 -4.5964 -4.4156 -4.4064 -4.4033 -4.3976 + -4.2146 -4.2054 -4.2041 -4.1987 -3.9732 -3.9626 -3.9558 -3.9558 + -3.3065 -3.2951 -3.2789 -3.2684 -3.2310 -3.2306 -3.2132 -3.2083 + -2.5049 -2.4688 -2.3382 -2.2564 -1.5671 -1.5542 -1.5402 -1.5346 + -1.3952 -1.3807 -1.3802 -1.3567 -0.1179 -0.0810 -0.0537 -0.0293 + 0.9587 0.9663 0.9833 0.9845 1.0879 1.0921 1.1008 1.1055 + 1.1989 1.2139 + + the Fermi energy is -1.4859 ev + +! total energy = -473.84783245 Ry + Harris-Foulkes estimate = -473.84783252 Ry + estimated scf accuracy < 0.00000008 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2967.21747876 Ry + hartree contribution = 1515.05962401 Ry + xc contribution = -255.49434257 Ry + ewald contribution = 1233.80701386 Ry + smearing contrib. (-TS) = -0.00264900 Ry + + convergence has been achieved in 17 iterations + + negative rho (up, down): 4.078E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = 0.00017205 -0.02368042 0.00793098 + atom 2 type 2 force = 0.00017199 0.02368044 0.00793100 + atom 3 type 2 force = -0.00023644 -0.02368031 0.00786556 + atom 4 type 2 force = -0.00023630 0.02368031 0.00786558 + atom 5 type 2 force = -0.00045123 -0.02365619 0.00781202 + atom 6 type 2 force = -0.00045128 0.02365620 0.00781202 + atom 7 type 2 force = 0.00052091 -0.02366993 0.00773414 + atom 8 type 2 force = 0.00052098 0.02366991 0.00773422 + atom 9 type 2 force = -0.00060463 -0.02362959 0.00778994 + atom 10 type 2 force = -0.00060463 0.02362955 0.00778999 + atom 11 type 2 force = 0.00050494 -0.02363269 0.00780407 + atom 12 type 2 force = 0.00050492 0.02363267 0.00780409 + atom 13 type 2 force = 0.00028320 -0.02371869 0.00786157 + atom 14 type 2 force = 0.00028319 0.02371869 0.00786155 + atom 15 type 2 force = -0.00015976 -0.02367002 0.00788081 + atom 16 type 2 force = -0.00015977 0.02367006 0.00788076 + atom 17 type 1 force = -0.00054546 -0.00000003 -0.00273600 + atom 18 type 1 force = 0.00075737 0.00000012 -0.00286347 + atom 19 type 1 force = -0.00151661 0.00000005 -0.00285113 + atom 20 type 1 force = 0.00149845 -0.00000014 -0.00280455 + atom 21 type 1 force = -0.00081260 -0.00000001 -0.00289151 + atom 22 type 1 force = 0.00047579 -0.00000021 -0.00289118 + atom 23 type 1 force = -0.00163429 0.00000007 -0.00301814 + atom 24 type 1 force = 0.00172116 0.00000011 -0.00289667 + atom 25 type 1 force = -0.00005772 -0.00000077 -0.01561439 + atom 26 type 1 force = 0.00008250 0.00000137 -0.02334743 + atom 27 type 1 force = 0.00022615 -0.00000148 -0.01848143 + atom 28 type 1 force = 0.00071997 0.00000081 -0.02234015 + atom 29 type 1 force = 0.00111177 0.00000014 -0.01487690 + atom 30 type 1 force = -0.00062925 -0.00000055 -0.02263251 + atom 31 type 1 force = -0.00047610 0.00000108 -0.01826712 + atom 32 type 1 force = -0.00052214 0.00000040 -0.02487161 + atom 33 type 1 force = 0.00195575 0.00247442 0.04067228 + atom 34 type 1 force = -0.00004121 -0.00175305 0.04119953 + atom 35 type 1 force = 0.00035199 0.00427484 0.01145540 + atom 36 type 1 force = 0.00035183 -0.00427725 0.01145870 + atom 37 type 1 force = 0.00303014 0.00309860 0.01207827 + atom 38 type 1 force = 0.00303271 -0.00309836 0.01208073 + atom 39 type 1 force = -0.00004088 0.00175542 0.04120062 + atom 40 type 1 force = 0.00195661 -0.00247573 0.04067253 + atom 41 type 1 force = -0.01586244 -0.00057968 -0.05280719 + atom 42 type 1 force = -0.01290950 -0.00053651 -0.05518701 + atom 43 type 1 force = 0.01234674 0.00031875 -0.05630850 + atom 44 type 1 force = 0.01234615 -0.00031983 -0.05631049 + atom 45 type 1 force = 0.01226118 0.00093432 -0.05478648 + atom 46 type 1 force = 0.01225708 -0.00093312 -0.05479080 + atom 47 type 1 force = -0.01290874 0.00053705 -0.05518733 + atom 48 type 1 force = -0.01586343 0.00057702 -0.05280759 + atom 49 type 1 force = 0.05114751 0.00000035 0.04047648 + atom 50 type 1 force = -0.05210245 -0.00000172 0.04008030 + atom 51 type 1 force = 0.06063969 -0.00000186 0.02952471 + atom 52 type 1 force = -0.06034777 0.00000143 0.03320013 + atom 53 type 1 force = 0.05416118 0.00000097 0.03898559 + atom 54 type 1 force = -0.05344968 0.00000059 0.03961794 + atom 55 type 1 force = 0.05936301 0.00000030 0.03641662 + atom 56 type 1 force = -0.06213258 0.00000212 0.02709144 + + Total force = 0.262697 Total SCF correction = 0.000290 + + number of scf cycles = 11 + number of bfgs steps = 10 + + energy old = -473.8369503577 Ry + energy new = -473.8478324528 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.407 + new trust radius = 0.2082233204 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624640339 0.374456805 0.174597624 +Si 0.125111463 0.125459100 0.174372658 +Si 0.375041763 0.124702667 0.172489552 +Si 0.375041452 0.375297698 0.172489313 +Si 0.874800885 0.125136368 0.172237457 +Si 0.874800817 0.374863581 0.172237730 +Si 0.125111653 0.374540509 0.174372453 +Si 0.624640276 0.125543473 0.174597391 +Si 0.760049597 0.374630685 0.270617638 +Si 0.259011305 0.125023871 0.269991717 +Si 0.491285044 0.124941254 0.270036239 +Si 0.491284685 0.375058837 0.270036789 +Si -0.008866035 0.125243107 0.269965999 +Si -0.008865174 0.374756547 0.269966838 +Si 0.259011093 0.374976579 0.269992090 +Si 0.760050084 0.125369234 0.270617684 +Si 0.017215166 0.000000099 0.338527376 +Si 0.231660697 0.000000549 0.338551858 +Si 0.026874930 0.249999732 0.337154219 +Si 0.225231721 0.249999991 0.336831470 +Si 0.521175734 0.000000008 0.337522517 +Si 0.730518258 -0.000000050 0.338053770 +Si 0.523198117 0.249999885 0.337515693 +Si 0.720132427 0.249999611 0.335924263 + + + + Writing output data file si.save + Check: negative starting charge= -0.004460 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004525 + + negative rho (up, down): 4.280E-03 0.000E+00 + + total cpu time spent up to now is 3008.0 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 13.0 + + negative rho (up, down): 4.187E-03 0.000E+00 + + total cpu time spent up to now is 3050.1 secs + + total energy = -473.85697122 Ry + Harris-Foulkes estimate = -473.86029497 Ry + estimated scf accuracy < 0.00591534 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.36E-06, avg # of iterations = 7.2 + + negative rho (up, down): 4.181E-03 0.000E+00 + + total cpu time spent up to now is 3074.6 secs + + total energy = -473.85216290 Ry + Harris-Foulkes estimate = -473.86495851 Ry + estimated scf accuracy < 0.05425364 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.36E-06, avg # of iterations = 8.2 + + negative rho (up, down): 4.172E-03 0.000E+00 + + total cpu time spent up to now is 3098.6 secs + + total energy = -473.85728960 Ry + Harris-Foulkes estimate = -473.86094483 Ry + estimated scf accuracy < 0.01758289 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.36E-06, avg # of iterations = 8.0 + + negative rho (up, down): 4.167E-03 0.000E+00 + + total cpu time spent up to now is 3119.8 secs + + total energy = -473.85802239 Ry + Harris-Foulkes estimate = -473.86032100 Ry + estimated scf accuracy < 0.01432693 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.36E-06, avg # of iterations = 7.0 + + negative rho (up, down): 4.159E-03 0.000E+00 + + total cpu time spent up to now is 3138.0 secs + + total energy = -473.85903303 Ry + Harris-Foulkes estimate = -473.85971956 Ry + estimated scf accuracy < 0.00400424 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.28E-06, avg # of iterations = 2.0 + + negative rho (up, down): 4.156E-03 0.000E+00 + + total cpu time spent up to now is 3152.5 secs + + total energy = -473.85923428 Ry + Harris-Foulkes estimate = -473.85953991 Ry + estimated scf accuracy < 0.00133539 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.59E-07, avg # of iterations = 2.0 + + negative rho (up, down): 4.155E-03 0.000E+00 + + total cpu time spent up to now is 3167.2 secs + + total energy = -473.85931766 Ry + Harris-Foulkes estimate = -473.85948008 Ry + estimated scf accuracy < 0.00104856 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.96E-07, avg # of iterations = 1.7 + + negative rho (up, down): 4.154E-03 0.000E+00 + + total cpu time spent up to now is 3181.4 secs + + total energy = -473.85940030 Ry + Harris-Foulkes estimate = -473.85944983 Ry + estimated scf accuracy < 0.00031893 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.81E-07, avg # of iterations = 2.0 + + negative rho (up, down): 4.153E-03 0.000E+00 + + total cpu time spent up to now is 3195.8 secs + + total energy = -473.85941849 Ry + Harris-Foulkes estimate = -473.85943611 Ry + estimated scf accuracy < 0.00007880 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.48E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.154E-03 0.000E+00 + + total cpu time spent up to now is 3210.5 secs + + total energy = -473.85942610 Ry + Harris-Foulkes estimate = -473.85942978 Ry + estimated scf accuracy < 0.00001117 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.35E-09, avg # of iterations = 3.0 + + negative rho (up, down): 4.153E-03 0.000E+00 + + total cpu time spent up to now is 3228.3 secs + + total energy = -473.85942759 Ry + Harris-Foulkes estimate = -473.85943007 Ry + estimated scf accuracy < 0.00000867 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.93E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.153E-03 0.000E+00 + + total cpu time spent up to now is 3243.1 secs + + total energy = -473.85942844 Ry + Harris-Foulkes estimate = -473.85942918 Ry + estimated scf accuracy < 0.00000250 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.42E-09, avg # of iterations = 3.0 + + negative rho (up, down): 4.153E-03 0.000E+00 + + total cpu time spent up to now is 3259.8 secs + + total energy = -473.85942866 Ry + Harris-Foulkes estimate = -473.85942924 Ry + estimated scf accuracy < 0.00000304 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.42E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.153E-03 0.000E+00 + + total cpu time spent up to now is 3274.5 secs + + total energy = -473.85942887 Ry + Harris-Foulkes estimate = -473.85942907 Ry + estimated scf accuracy < 0.00000083 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.69E-10, avg # of iterations = 2.5 + + negative rho (up, down): 4.153E-03 0.000E+00 + + total cpu time spent up to now is 3289.8 secs + + total energy = -473.85942886 Ry + Harris-Foulkes estimate = -473.85942907 Ry + estimated scf accuracy < 0.00000146 Ry + + iteration # 16 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.69E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.153E-03 0.000E+00 + + total cpu time spent up to now is 3304.3 secs + + total energy = -473.85942896 Ry + Harris-Foulkes estimate = -473.85942899 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 17 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.19E-11, avg # of iterations = 2.7 + + negative rho (up, down): 4.153E-03 0.000E+00 + + total cpu time spent up to now is 3320.0 secs + + total energy = -473.85942897 Ry + Harris-Foulkes estimate = -473.85942899 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 18 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.74E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.153E-03 0.000E+00 + + total cpu time spent up to now is 3334.6 secs + + total energy = -473.85942897 Ry + Harris-Foulkes estimate = -473.85942899 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 19 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.74E-11, avg # of iterations = 1.3 + + negative rho (up, down): 4.153E-03 0.000E+00 + + total cpu time spent up to now is 3348.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0423 -12.5969 -12.4960 -11.7796 -11.4234 -11.3724 -11.3445 -11.2905 + -11.2749 -11.2552 -10.9294 -10.7790 -10.7482 -10.5700 -10.3742 -9.9327 + -9.8549 -9.8269 -9.4855 -9.4464 -9.3821 -9.3247 -9.2954 -9.2935 + -8.8806 -8.6246 -8.2136 -8.1817 -8.1739 -8.0924 -8.0484 -7.9317 + -7.8835 -7.3956 -7.0301 -6.9753 -6.7706 -6.4166 -6.4089 -6.3614 + -6.3133 -6.1767 -5.8348 -5.2652 -5.1159 -5.0868 -4.9762 -4.9396 + -4.8324 -4.7169 -4.6464 -4.6284 -4.5237 -4.4929 -4.4520 -4.4255 + -4.3849 -4.3809 -4.3364 -4.1878 -4.1672 -4.0056 -3.9849 -3.8632 + -3.8398 -3.8159 -3.8077 -3.8012 -3.6097 -3.4379 -3.3921 -3.3183 + -3.1687 -3.0775 -3.0485 -2.9829 -2.6584 -2.6457 -2.5642 -2.5590 + -2.5196 -2.5060 -2.4998 -2.3041 -1.9862 -1.9112 -1.8779 -1.6055 + -1.3503 -1.2547 -1.1286 -1.0674 -0.6637 -0.4894 -0.4268 -0.3185 + -0.0657 -0.0433 -0.0390 -0.0048 0.0429 0.2852 0.3182 0.3324 + 0.5580 0.5946 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.9114 -12.4675 -12.3615 -11.9343 -11.6681 -11.5040 -11.3482 -11.3010 + -11.2331 -11.2304 -11.1153 -11.0703 -10.6196 -10.5676 -10.2703 -10.1772 + -10.0350 -9.8148 -9.7367 -9.7130 -9.6165 -9.3018 -9.0990 -9.0491 + -8.4279 -8.4227 -8.3629 -8.3295 -7.9112 -7.8015 -7.4515 -7.3807 + -7.3484 -7.2634 -7.1422 -7.0811 -6.7004 -6.3612 -5.9203 -5.8922 + -5.8520 -5.8441 -5.7629 -5.4173 -5.3996 -5.3728 -5.1794 -5.1259 + -5.0662 -5.0288 -4.8881 -4.8085 -4.7993 -4.7654 -4.7526 -4.6097 + -4.5233 -4.4738 -4.4412 -4.3731 -4.3069 -4.2654 -4.2354 -4.0740 + -3.9619 -3.8100 -3.7177 -3.7077 -3.6127 -3.5925 -3.5751 -3.5057 + -3.4497 -3.4289 -3.3254 -3.2798 -3.2450 -3.0765 -3.0052 -2.8371 + -2.5099 -2.4631 -2.3641 -2.2681 -1.8690 -1.8532 -1.7375 -1.5497 + -1.2513 -1.0720 -1.0402 -0.7600 -0.7277 -0.4967 -0.1753 0.2879 + 0.3537 0.3621 0.3823 0.5372 0.5623 0.6646 0.7787 0.8380 + 0.8936 0.9452 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5345 -12.5218 -12.1011 -12.0765 -11.9924 -11.9368 -11.3751 -11.3648 + -10.9909 -10.9573 -10.9367 -10.9101 -10.8396 -10.8197 -10.7036 -10.6964 + -9.9918 -9.9766 -9.4872 -9.4760 -9.4331 -9.4110 -9.4021 -9.4005 + -8.1281 -8.0635 -7.8083 -7.8037 -7.6797 -7.6611 -7.6515 -7.6000 + -6.8137 -6.7987 -6.5583 -6.4428 -6.3056 -6.2454 -6.1336 -6.1024 + -5.8536 -5.8517 -5.4051 -5.3758 -5.3623 -5.3552 -5.3403 -5.3225 + -5.2365 -5.1979 -5.1349 -5.1310 -5.0482 -5.0140 -4.8295 -4.8096 + -4.7052 -4.6790 -4.6503 -4.6503 -4.5774 -4.5680 -4.3258 -4.2968 + -4.2071 -4.1955 -4.1727 -4.1668 -3.9879 -3.9873 -3.5878 -3.5717 + -3.4204 -3.4165 -3.4008 -3.3828 -3.3492 -3.3057 -2.9192 -2.6301 + -2.6124 -2.4041 -2.3864 -2.3034 -1.4913 -1.4661 -1.3950 -1.3637 + -1.3571 -1.3166 -1.1207 -1.0619 -0.7021 -0.5408 0.1341 0.1655 + 0.6330 0.7110 0.7524 0.7565 0.8245 0.8849 0.9749 1.0350 + 1.0850 1.0929 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9205 -12.9141 -11.9806 -11.9651 -11.6750 -11.6675 -11.1722 -11.1665 + -11.1514 -11.1444 -11.0757 -11.0667 -10.2114 -10.2068 -10.1527 -10.1511 + -10.1146 -10.0889 -9.8153 -9.8120 -9.4319 -9.3907 -8.7802 -8.7781 + -8.5926 -8.5870 -8.5495 -8.5442 -8.1588 -8.1540 -7.9239 -7.9161 + -7.6675 -7.6426 -7.0160 -7.0095 -6.6833 -6.6641 -6.3890 -6.3825 + -6.2627 -6.2566 -5.4365 -5.4072 -5.0680 -5.0375 -5.0289 -5.0271 + -4.8736 -4.8607 -4.6552 -4.6444 -4.5027 -4.5006 -4.4889 -4.4832 + -4.3654 -4.3619 -4.2495 -4.2429 -3.8396 -3.8273 -3.7863 -3.7805 + -3.6420 -3.6264 -3.6038 -3.5873 -3.5461 -3.5347 -3.4679 -3.4576 + -3.3098 -3.2923 -3.2322 -3.2049 -3.0005 -2.9241 -2.8046 -2.7920 + -2.5252 -2.5189 -2.3157 -2.2334 -1.9411 -1.9313 -1.8022 -1.7914 + -1.2731 -1.2489 -1.1710 -1.1524 -0.3276 -0.3050 -0.2566 -0.2280 + -0.0557 -0.0382 0.0360 0.0764 0.3366 0.3640 0.3983 0.4023 + 0.5526 0.5707 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7894 -12.7832 -11.8518 -11.8415 -11.8035 -11.7947 -11.5635 -11.5558 + -10.9606 -10.9589 -10.9432 -10.9350 -10.8202 -10.8038 -10.1025 -10.0963 + -10.0944 -10.0920 -9.6987 -9.6959 -9.3169 -9.3112 -9.2030 -9.1879 + -8.3875 -8.3757 -8.3677 -8.3622 -7.6913 -7.6669 -7.5767 -7.5744 + -7.3294 -7.3250 -7.1173 -7.1108 -6.6253 -6.6042 -5.9383 -5.9313 + -5.8382 -5.8324 -5.5307 -5.5071 -5.4553 -5.4345 -5.1863 -5.1700 + -5.0746 -5.0619 -4.8119 -4.8064 -4.7671 -4.7625 -4.5579 -4.5546 + -4.4442 -4.4337 -4.3546 -4.3417 -4.1908 -4.1745 -4.1261 -4.1196 + -3.8776 -3.8669 -3.7929 -3.7862 -3.6216 -3.6127 -3.4475 -3.4420 + -3.4104 -3.3954 -3.3605 -3.3367 -3.1945 -3.1923 -3.1492 -3.1282 + -2.8872 -2.8290 -2.3012 -2.2196 -1.8065 -1.7977 -1.7307 -1.7261 + -1.1649 -1.1508 -0.9321 -0.9140 -0.1721 -0.1392 -0.0163 0.0037 + 0.2078 0.2291 0.5810 0.5857 0.8174 0.8432 1.0194 1.0402 + 1.1120 1.1322 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4122 -12.4042 -12.4001 -12.3946 -11.4590 -11.4452 -11.4418 -11.4238 + -11.2655 -11.2599 -11.2591 -11.2483 -10.5805 -10.5736 -10.5729 -10.5657 + -9.7851 -9.7828 -9.7794 -9.7742 -9.3964 -9.3946 -9.3793 -9.3771 + -7.9901 -7.9631 -7.9431 -7.9291 -7.6278 -7.6181 -7.5973 -7.5873 + -6.7674 -6.7262 -6.7216 -6.6883 -6.2105 -6.2021 -6.1937 -6.1798 + -5.7579 -5.7535 -5.7513 -5.7489 -5.3478 -5.3477 -5.3297 -5.3245 + -5.1096 -5.0993 -5.0932 -5.0761 -4.7756 -4.7674 -4.7665 -4.7583 + -4.6147 -4.6102 -4.5883 -4.5839 -4.4190 -4.4132 -4.4046 -4.4024 + -4.1889 -4.1842 -4.1768 -4.1730 -3.9810 -3.9744 -3.9667 -3.9622 + -3.3499 -3.3276 -3.2832 -3.2649 -3.2053 -3.2023 -3.1743 -3.1682 + -2.6511 -2.6092 -2.4505 -2.3488 -1.4360 -1.4176 -1.3963 -1.3941 + -1.2753 -1.2697 -1.2607 -1.2405 -0.0829 -0.0364 0.0143 0.0297 + 0.8813 0.8911 0.9290 0.9326 1.0761 1.0897 1.0920 1.0947 + 1.1823 1.2014 + + the Fermi energy is -1.3585 ev + +! total energy = -473.85942895 Ry + Harris-Foulkes estimate = -473.85942899 Ry + estimated scf accuracy < 0.00000004 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2981.58050766 Ry + hartree contribution = 1522.26885744 Ry + xc contribution = -255.60924168 Ry + ewald contribution = 1241.06424325 Ry + smearing contrib. (-TS) = -0.00278030 Ry + + convergence has been achieved in 19 iterations + + negative rho (up, down): 4.153E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00042730 -0.02371749 0.00792650 + atom 2 type 2 force = -0.00042731 0.02371748 0.00792649 + atom 3 type 2 force = 0.00031956 -0.02370876 0.00784460 + atom 4 type 2 force = 0.00031957 0.02370877 0.00784459 + atom 5 type 2 force = -0.00000378 -0.02367841 0.00777909 + atom 6 type 2 force = -0.00000372 0.02367843 0.00777913 + atom 7 type 2 force = 0.00008696 -0.02369674 0.00768285 + atom 8 type 2 force = 0.00008700 0.02369675 0.00768287 + atom 9 type 2 force = -0.00018072 -0.02365122 0.00776295 + atom 10 type 2 force = -0.00018069 0.02365121 0.00776298 + atom 11 type 2 force = 0.00005443 -0.02366057 0.00778177 + atom 12 type 2 force = 0.00005437 0.02366059 0.00778174 + atom 13 type 2 force = -0.00027179 -0.02375931 0.00784387 + atom 14 type 2 force = -0.00027178 0.02375929 0.00784389 + atom 15 type 2 force = 0.00044777 -0.02369805 0.00785966 + atom 16 type 2 force = 0.00044778 0.02369808 0.00785961 + atom 17 type 1 force = 0.00118503 0.00000004 -0.00294520 + atom 18 type 1 force = -0.00081209 0.00000010 -0.00314712 + atom 19 type 1 force = -0.00029078 0.00000000 -0.00305097 + atom 20 type 1 force = 0.00031562 -0.00000010 -0.00303672 + atom 21 type 1 force = 0.00076736 -0.00000002 -0.00318634 + atom 22 type 1 force = -0.00127437 -0.00000004 -0.00317240 + atom 23 type 1 force = -0.00049022 -0.00000003 -0.00332917 + atom 24 type 1 force = 0.00055196 0.00000002 -0.00316375 + atom 25 type 1 force = -0.00000758 -0.00000091 -0.01789454 + atom 26 type 1 force = 0.00006745 0.00000185 -0.02671963 + atom 27 type 1 force = 0.00033776 -0.00000180 -0.02136030 + atom 28 type 1 force = 0.00087169 0.00000082 -0.02578786 + atom 29 type 1 force = 0.00138127 0.00000047 -0.01693360 + atom 30 type 1 force = -0.00084674 -0.00000096 -0.02564311 + atom 31 type 1 force = -0.00051727 0.00000152 -0.02105173 + atom 32 type 1 force = -0.00074088 0.00000063 -0.02915590 + atom 33 type 1 force = 0.00196324 0.00370388 0.04674568 + atom 34 type 1 force = -0.00008645 -0.00274696 0.04747664 + atom 35 type 1 force = 0.00046257 0.00571171 0.01616396 + atom 36 type 1 force = 0.00046311 -0.00571447 0.01616787 + atom 37 type 1 force = 0.00368000 0.00402357 0.01713953 + atom 38 type 1 force = 0.00368318 -0.00402333 0.01714240 + atom 39 type 1 force = -0.00008641 0.00274979 0.04747830 + atom 40 type 1 force = 0.00196419 -0.00370573 0.04674618 + atom 41 type 1 force = -0.02144448 -0.00236664 -0.05804891 + atom 42 type 1 force = -0.01700662 0.00041131 -0.06264013 + atom 43 type 1 force = 0.01630944 0.00091837 -0.06378043 + atom 44 type 1 force = 0.01630851 -0.00092020 -0.06378289 + atom 45 type 1 force = 0.01663814 0.00270093 -0.06218733 + atom 46 type 1 force = 0.01663234 -0.00269899 -0.06219281 + atom 47 type 1 force = -0.01700613 -0.00041047 -0.06264042 + atom 48 type 1 force = -0.02144553 0.00236352 -0.05804955 + atom 49 type 1 force = 0.05933851 0.00000035 0.04762582 + atom 50 type 1 force = -0.05974695 -0.00000253 0.04716980 + atom 51 type 1 force = 0.06651387 -0.00000209 0.03242241 + atom 52 type 1 force = -0.06754064 0.00000108 0.03675036 + atom 53 type 1 force = 0.06113472 0.00000117 0.04545860 + atom 54 type 1 force = -0.06103762 0.00000055 0.04473474 + atom 55 type 1 force = 0.06606440 0.00000060 0.04083342 + atom 56 type 1 force = -0.06630393 0.00000295 0.02788250 + + Total force = 0.298232 Total SCF correction = 0.000226 + + number of scf cycles = 12 + number of bfgs steps = 11 + + energy old = -473.8478324528 Ry + energy new = -473.8594289538 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.865 + new trust radius = 0.2290456524 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624534869 0.374374015 0.174023149 +Si 0.125134030 0.125529448 0.173751290 +Si 0.375055544 0.124698256 0.171606903 +Si 0.375055147 0.375302171 0.171606626 +Si 0.874772854 0.125239709 0.171319633 +Si 0.874772787 0.374760200 0.171319979 +Si 0.125134250 0.374470097 0.173751051 +Si 0.624534763 0.125626345 0.174022852 +Si 0.762258493 0.374467082 0.271893076 +Si 0.260983384 0.125065477 0.270998701 +Si 0.489376002 0.124947839 0.271046051 +Si 0.489375530 0.375052254 0.271046748 +Si -0.010783662 0.125373388 0.270974677 +Si -0.010782648 0.374626212 0.270975712 +Si 0.260983133 0.374935049 0.270999191 +Si 0.762259128 0.125532796 0.271893127 +Si 0.021335898 0.000000130 0.335102992 +Si 0.227277220 0.000000660 0.335102697 +Si 0.032907675 0.249999640 0.333142389 +Si 0.219607978 0.249999964 0.332790502 +Si 0.525984457 0.000000007 0.333792660 +Si 0.725834927 -0.000000030 0.334424954 +Si 0.528717004 0.249999851 0.333696741 +Si 0.713664572 0.249999510 0.331502309 + + + + Writing output data file si.save + Check: negative starting charge= -0.004525 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004598 + + negative rho (up, down): 4.403E-03 0.000E+00 + + total cpu time spent up to now is 3354.5 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 12.0 + + negative rho (up, down): 4.265E-03 0.000E+00 + + total cpu time spent up to now is 3397.2 secs + + total energy = -473.86856804 Ry + Harris-Foulkes estimate = -473.87535290 Ry + estimated scf accuracy < 0.01054640 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.99E-06, avg # of iterations = 7.5 + + negative rho (up, down): 4.257E-03 0.000E+00 + + total cpu time spent up to now is 3423.2 secs + + total energy = -473.85967821 Ry + Harris-Foulkes estimate = -473.88639019 Ry + estimated scf accuracy < 0.11101897 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.99E-06, avg # of iterations = 7.5 + + negative rho (up, down): 4.249E-03 0.000E+00 + + total cpu time spent up to now is 3447.9 secs + + total energy = -473.86935525 Ry + Harris-Foulkes estimate = -473.87652761 Ry + estimated scf accuracy < 0.04025586 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.99E-06, avg # of iterations = 7.0 + + negative rho (up, down): 4.241E-03 0.000E+00 + + total cpu time spent up to now is 3468.5 secs + + total energy = -473.86991675 Ry + Harris-Foulkes estimate = -473.87699665 Ry + estimated scf accuracy < 0.07864179 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.99E-06, avg # of iterations = 5.7 + + negative rho (up, down): 4.232E-03 0.000E+00 + + total cpu time spent up to now is 3486.6 secs + + total energy = -473.87298094 Ry + Harris-Foulkes estimate = -473.87407527 Ry + estimated scf accuracy < 0.00562967 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.20E-06, avg # of iterations = 4.7 + + negative rho (up, down): 4.225E-03 0.000E+00 + + total cpu time spent up to now is 3503.5 secs + + total energy = -473.87308423 Ry + Harris-Foulkes estimate = -473.87431484 Ry + estimated scf accuracy < 0.00860125 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.20E-06, avg # of iterations = 1.5 + + negative rho (up, down): 4.223E-03 0.000E+00 + + total cpu time spent up to now is 3517.7 secs + + total energy = -473.87356268 Ry + Harris-Foulkes estimate = -473.87380852 Ry + estimated scf accuracy < 0.00113602 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.45E-07, avg # of iterations = 5.7 + + negative rho (up, down): 4.219E-03 0.000E+00 + + total cpu time spent up to now is 3534.9 secs + + total energy = -473.87370590 Ry + Harris-Foulkes estimate = -473.87375274 Ry + estimated scf accuracy < 0.00018312 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.04E-07, avg # of iterations = 2.5 + + negative rho (up, down): 4.218E-03 0.000E+00 + + total cpu time spent up to now is 3550.9 secs + + total energy = -473.87372343 Ry + Harris-Foulkes estimate = -473.87374289 Ry + estimated scf accuracy < 0.00007187 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.08E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.219E-03 0.000E+00 + + total cpu time spent up to now is 3565.6 secs + + total energy = -473.87372916 Ry + Harris-Foulkes estimate = -473.87373924 Ry + estimated scf accuracy < 0.00004498 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.56E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.218E-03 0.000E+00 + + total cpu time spent up to now is 3580.4 secs + + total energy = -473.87373357 Ry + Harris-Foulkes estimate = -473.87373699 Ry + estimated scf accuracy < 0.00001231 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.00E-09, avg # of iterations = 2.5 + + negative rho (up, down): 4.218E-03 0.000E+00 + + total cpu time spent up to now is 3595.7 secs + + total energy = -473.87373466 Ry + Harris-Foulkes estimate = -473.87373632 Ry + estimated scf accuracy < 0.00000572 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.25E-09, avg # of iterations = 2.5 + + negative rho (up, down): 4.218E-03 0.000E+00 + + total cpu time spent up to now is 3611.0 secs + + total energy = -473.87373520 Ry + Harris-Foulkes estimate = -473.87373603 Ry + estimated scf accuracy < 0.00000513 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.91E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.218E-03 0.000E+00 + + total cpu time spent up to now is 3625.5 secs + + total energy = -473.87373559 Ry + Harris-Foulkes estimate = -473.87373573 Ry + estimated scf accuracy < 0.00000058 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.32E-10, avg # of iterations = 3.0 + + negative rho (up, down): 4.218E-03 0.000E+00 + + total cpu time spent up to now is 3641.5 secs + + total energy = -473.87373562 Ry + Harris-Foulkes estimate = -473.87373573 Ry + estimated scf accuracy < 0.00000097 Ry + + iteration # 16 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.32E-10, avg # of iterations = 1.0 + + negative rho (up, down): 4.218E-03 0.000E+00 + + total cpu time spent up to now is 3655.3 secs + + total energy = -473.87373567 Ry + Harris-Foulkes estimate = -473.87373570 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 17 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.14E-10, avg # of iterations = 2.8 + + negative rho (up, down): 4.218E-03 0.000E+00 + + total cpu time spent up to now is 3671.0 secs + + total energy = -473.87373568 Ry + Harris-Foulkes estimate = -473.87373571 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 18 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.10E-11, avg # of iterations = 2.5 + + negative rho (up, down): 4.218E-03 0.000E+00 + + total cpu time spent up to now is 3686.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0664 -12.6364 -12.5019 -11.8080 -11.4443 -11.3908 -11.3509 -11.3063 + -11.2695 -11.2557 -10.9807 -10.7922 -10.7250 -10.5242 -10.3585 -9.9406 + -9.8316 -9.8216 -9.5972 -9.4543 -9.4302 -9.3794 -9.3003 -9.2910 + -8.8573 -8.6095 -8.2594 -8.2139 -8.1741 -8.1018 -8.0247 -8.0092 + -7.8919 -7.4269 -6.9311 -6.8864 -6.7091 -6.5069 -6.3941 -6.3543 + -6.2908 -6.1606 -5.7474 -5.2199 -5.2018 -5.1237 -5.0708 -5.0353 + -4.8744 -4.8104 -4.6818 -4.5752 -4.5272 -4.4738 -4.4381 -4.4133 + -4.3773 -4.3663 -4.3511 -4.1588 -4.0720 -4.0480 -4.0198 -3.7770 + -3.7621 -3.7362 -3.7295 -3.6909 -3.6183 -3.4431 -3.3917 -3.3471 + -3.3448 -3.2561 -3.1527 -3.0891 -2.6953 -2.6841 -2.6465 -2.5437 + -2.5426 -2.5107 -2.4334 -2.4318 -1.8562 -1.8393 -1.7342 -1.6321 + -1.3251 -1.1030 -1.0842 -0.9779 -0.5691 -0.3967 -0.3781 -0.3290 + -0.1344 -0.0881 -0.0670 -0.0666 -0.0403 0.2729 0.3013 0.4261 + 0.5911 0.6632 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.9349 -12.5071 -12.3662 -11.9509 -11.6939 -11.5440 -11.3452 -11.3102 + -11.2511 -11.2370 -11.1157 -11.0771 -10.6329 -10.5677 -10.2545 -10.2034 + -10.0321 -9.8233 -9.7162 -9.7053 -9.6007 -9.3611 -9.1197 -9.0593 + -8.4493 -8.4355 -8.3735 -8.3284 -8.0027 -7.7777 -7.4803 -7.4148 + -7.3600 -7.2779 -7.0479 -7.0075 -6.6345 -6.4484 -5.9209 -5.8756 + -5.8403 -5.8209 -5.6729 -5.5264 -5.3548 -5.3500 -5.2928 -5.1814 + -5.1240 -5.0804 -4.9375 -4.7873 -4.7702 -4.7325 -4.7157 -4.6688 + -4.5192 -4.5140 -4.4512 -4.3341 -4.2965 -4.2620 -4.1817 -4.0871 + -3.9820 -3.8507 -3.6863 -3.6283 -3.6034 -3.5763 -3.5672 -3.4929 + -3.4325 -3.3862 -3.3483 -3.2718 -3.2599 -3.2150 -3.0694 -2.9655 + -2.6567 -2.4841 -2.3928 -2.3148 -1.7758 -1.7302 -1.5972 -1.5460 + -1.0954 -0.9138 -0.8834 -0.6816 -0.6632 -0.4046 -0.2039 0.1669 + 0.2691 0.3148 0.3885 0.4967 0.6246 0.6466 0.7996 0.8587 + 0.8776 0.9415 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5602 -12.5385 -12.1425 -12.1145 -12.0044 -11.9217 -11.4004 -11.3788 + -11.0159 -10.9671 -10.9474 -10.9132 -10.8681 -10.8327 -10.7084 -10.6902 + -9.9766 -9.9601 -9.5004 -9.4844 -9.4533 -9.4008 -9.3861 -9.3720 + -8.2205 -8.1300 -7.8317 -7.8226 -7.6961 -7.6328 -7.6019 -7.5320 + -6.7529 -6.7326 -6.6312 -6.4815 -6.3932 -6.2920 -6.1060 -6.0841 + -5.8540 -5.8456 -5.4359 -5.4142 -5.4083 -5.3999 -5.3933 -5.3757 + -5.2165 -5.1727 -5.1195 -5.1155 -5.0637 -5.0209 -4.8193 -4.7925 + -4.7067 -4.6639 -4.6419 -4.6386 -4.5601 -4.5507 -4.3548 -4.3220 + -4.2310 -4.2274 -4.1517 -4.1425 -3.9704 -3.9514 -3.5683 -3.5658 + -3.4001 -3.3820 -3.3737 -3.3588 -3.2938 -3.2507 -3.1667 -2.8260 + -2.8011 -2.4296 -2.3726 -2.3498 -1.3565 -1.3097 -1.2449 -1.2319 + -1.2283 -1.1759 -1.0709 -0.9913 -0.5971 -0.4108 0.0752 0.1375 + 0.6498 0.6927 0.6995 0.7257 0.8205 0.8678 0.8727 0.9543 + 1.1270 1.1408 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9448 -12.9395 -12.0074 -11.9854 -11.6891 -11.6856 -11.1932 -11.1884 + -11.1494 -11.1384 -11.0797 -11.0694 -10.2115 -10.2029 -10.1468 -10.1453 + -10.1035 -10.0710 -9.8067 -9.7989 -9.5494 -9.5021 -8.7726 -8.7652 + -8.6029 -8.5989 -8.5415 -8.5350 -8.1872 -8.1821 -7.9207 -7.9081 + -7.7437 -7.7099 -6.9245 -6.9126 -6.6496 -6.6257 -6.3776 -6.3684 + -6.2489 -6.2409 -5.5132 -5.4704 -5.1477 -5.1095 -5.0141 -5.0104 + -4.7824 -4.7668 -4.6885 -4.6727 -4.5508 -4.5359 -4.4938 -4.4788 + -4.3428 -4.3408 -4.2882 -4.2847 -3.7571 -3.7348 -3.7189 -3.7093 + -3.6862 -3.6810 -3.6543 -3.6511 -3.5508 -3.5301 -3.4863 -3.4585 + -3.2940 -3.2789 -3.2100 -3.1557 -3.1278 -3.1231 -2.8322 -2.8168 + -2.5275 -2.5113 -2.4324 -2.3369 -1.8302 -1.8112 -1.7457 -1.7238 + -1.2428 -1.2186 -1.0534 -1.0312 -0.4054 -0.3737 -0.1489 -0.1179 + -0.0966 -0.0781 0.0939 0.1343 0.3594 0.3778 0.4296 0.4483 + 0.5150 0.5372 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.8132 -12.8080 -11.8808 -11.8665 -11.8186 -11.8056 -11.5772 -11.5739 + -10.9694 -10.9653 -10.9446 -10.9358 -10.8352 -10.8136 -10.1038 -10.1000 + -10.0932 -10.0876 -9.6900 -9.6828 -9.3508 -9.3344 -9.2127 -9.2051 + -8.3953 -8.3832 -8.3823 -8.3757 -7.7683 -7.7348 -7.5700 -7.5648 + -7.3543 -7.3508 -7.0304 -7.0180 -6.5976 -6.5709 -5.9378 -5.9264 + -5.8236 -5.8129 -5.6078 -5.5745 -5.4864 -5.4550 -5.2112 -5.1981 + -5.0431 -5.0291 -4.8414 -4.8309 -4.7330 -4.7279 -4.5747 -4.5733 + -4.4436 -4.4296 -4.3641 -4.3449 -4.2226 -4.2018 -4.1253 -4.1167 + -3.8610 -3.8419 -3.7953 -3.7797 -3.6730 -3.6538 -3.4510 -3.4371 + -3.4062 -3.3923 -3.3425 -3.3153 -3.1963 -3.1928 -3.1511 -3.1192 + -2.9629 -2.9271 -2.4234 -2.3289 -1.6883 -1.6740 -1.6674 -1.6366 + -1.0209 -1.0005 -0.8134 -0.7924 -0.1933 -0.1520 0.0194 0.0558 + 0.2072 0.2300 0.5751 0.5855 0.7477 0.7850 0.9624 0.9839 + 1.0967 1.1218 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4389 -12.4298 -12.4181 -12.4140 -11.4905 -11.4684 -11.4525 -11.4300 + -11.2811 -11.2768 -11.2695 -11.2630 -10.5847 -10.5778 -10.5759 -10.5640 + -9.7871 -9.7863 -9.7770 -9.7742 -9.3966 -9.3914 -9.3692 -9.3651 + -8.0623 -8.0287 -7.9932 -7.9727 -7.5858 -7.5720 -7.5541 -7.5391 + -6.7879 -6.7424 -6.7126 -6.6658 -6.2337 -6.2231 -6.2137 -6.1974 + -5.7622 -5.7535 -5.7511 -5.7440 -5.4103 -5.4101 -5.3901 -5.3806 + -5.0909 -5.0778 -5.0700 -5.0514 -4.7883 -4.7783 -4.7765 -4.7665 + -4.6187 -4.6121 -4.5739 -4.5694 -4.4193 -4.4183 -4.4067 -4.4029 + -4.1717 -4.1628 -4.1616 -4.1418 -3.9747 -3.9661 -3.9649 -3.9511 + -3.4522 -3.4135 -3.3106 -3.2707 -3.1683 -3.1589 -3.1212 -3.1112 + -2.7692 -2.7294 -2.5701 -2.4563 -1.3032 -1.2763 -1.2517 -1.2390 + -1.1742 -1.1485 -1.1344 -1.1328 -0.0409 0.0200 0.0754 0.0889 + 0.7500 0.7614 0.8037 0.8329 1.0885 1.1013 1.1030 1.1102 + 1.1582 1.1811 + + the Fermi energy is -1.2414 ev + +! total energy = -473.87373569 Ry + Harris-Foulkes estimate = -473.87373569 Ry + estimated scf accuracy < 9.0E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2997.18651137 Ry + hartree contribution = 1530.09924151 Ry + xc contribution = -255.70338937 Ry + ewald contribution = 1248.92037688 Ry + smearing contrib. (-TS) = -0.00345334 Ry + + convergence has been achieved in 18 iterations + + negative rho (up, down): 4.218E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00116065 -0.02377808 0.00788957 + atom 2 type 2 force = -0.00116067 0.02377807 0.00788955 + atom 3 type 2 force = 0.00100453 -0.02374944 0.00780999 + atom 4 type 2 force = 0.00100454 0.02374945 0.00780999 + atom 5 type 2 force = 0.00051356 -0.02370971 0.00774589 + atom 6 type 2 force = 0.00051362 0.02370971 0.00774589 + atom 7 type 2 force = -0.00048426 -0.02373283 0.00760199 + atom 8 type 2 force = -0.00048421 0.02373282 0.00760203 + atom 9 type 2 force = 0.00036930 -0.02368943 0.00772102 + atom 10 type 2 force = 0.00036934 0.02368937 0.00772108 + atom 11 type 2 force = -0.00048084 -0.02371331 0.00775592 + atom 12 type 2 force = -0.00048093 0.02371332 0.00775592 + atom 13 type 2 force = -0.00099806 -0.02381699 0.00779700 + atom 14 type 2 force = -0.00099806 0.02381699 0.00779706 + atom 15 type 2 force = 0.00122991 -0.02374564 0.00780200 + atom 16 type 2 force = 0.00122993 0.02374565 0.00780202 + atom 17 type 1 force = 0.00334033 0.00000015 -0.00312363 + atom 18 type 1 force = -0.00283626 0.00000013 -0.00338695 + atom 19 type 1 force = 0.00120319 0.00000004 -0.00327176 + atom 20 type 1 force = -0.00110706 -0.00000012 -0.00330162 + atom 21 type 1 force = 0.00289859 -0.00000008 -0.00346329 + atom 22 type 1 force = -0.00357662 -0.00000017 -0.00347220 + atom 23 type 1 force = 0.00103853 0.00000001 -0.00372595 + atom 24 type 1 force = -0.00102445 0.00000000 -0.00350913 + atom 25 type 1 force = 0.00003387 -0.00000110 -0.01976343 + atom 26 type 1 force = 0.00010967 0.00000228 -0.02923768 + atom 27 type 1 force = 0.00043913 -0.00000216 -0.02324904 + atom 28 type 1 force = 0.00110934 0.00000100 -0.02863938 + atom 29 type 1 force = 0.00170608 0.00000051 -0.01811674 + atom 30 type 1 force = -0.00111158 -0.00000134 -0.02788319 + atom 31 type 1 force = -0.00058005 0.00000191 -0.02254532 + atom 32 type 1 force = -0.00106791 0.00000057 -0.03292232 + atom 33 type 1 force = 0.00174829 0.00522984 0.05252400 + atom 34 type 1 force = -0.00007514 -0.00416658 0.05315009 + atom 35 type 1 force = 0.00056657 0.00741455 0.02148639 + atom 36 type 1 force = 0.00056732 -0.00741803 0.02149124 + atom 37 type 1 force = 0.00410184 0.00504451 0.02288584 + atom 38 type 1 force = 0.00410527 -0.00504373 0.02288943 + atom 39 type 1 force = -0.00007513 0.00416999 0.05315225 + atom 40 type 1 force = 0.00174932 -0.00523248 0.05252462 + atom 41 type 1 force = -0.02843922 -0.00422758 -0.05754709 + atom 42 type 1 force = -0.02203088 0.00138901 -0.06499390 + atom 43 type 1 force = 0.02183065 0.00125802 -0.06557363 + atom 44 type 1 force = 0.02182944 -0.00126011 -0.06557620 + atom 45 type 1 force = 0.02200301 0.00464454 -0.06467649 + atom 46 type 1 force = 0.02199592 -0.00464267 -0.06468319 + atom 47 type 1 force = -0.02203068 -0.00138815 -0.06499432 + atom 48 type 1 force = -0.02844038 0.00422425 -0.05754779 + atom 49 type 1 force = 0.06568733 0.00000064 0.04993614 + atom 50 type 1 force = -0.06612406 -0.00000315 0.04928460 + atom 51 type 1 force = 0.06842661 -0.00000208 0.02942136 + atom 52 type 1 force = -0.07077326 0.00000152 0.03387408 + atom 53 type 1 force = 0.06797752 0.00000132 0.04530807 + atom 54 type 1 force = -0.06785791 0.00000038 0.04323592 + atom 55 type 1 force = 0.07003008 0.00000104 0.03840817 + atom 56 type 1 force = -0.06733434 0.00000337 0.02138508 + + Total force = 0.316064 Total SCF correction = 0.000132 + + number of scf cycles = 13 + number of bfgs steps = 12 + + energy old = -473.8594289538 Ry + energy new = -473.8737356857 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.175 + new trust radius = 0.3435684786 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624376679 0.374249729 0.173161047 +Si 0.125167876 0.125635073 0.172818873 +Si 0.375076209 0.124691543 0.170282600 +Si 0.375075684 0.375308976 0.170282267 +Si 0.874730799 0.125394687 0.169942548 +Si 0.874730733 0.374605161 0.169943004 +Si 0.125168142 0.374364375 0.172818585 +Si 0.624376510 0.125750755 0.173160656 +Si 0.765572321 0.374221793 0.273805971 +Si 0.263941818 0.125127817 0.272509086 +Si 0.486512062 0.124957702 0.272560606 +Si 0.486511421 0.375042393 0.272561523 +Si -0.013660437 0.125568683 0.272487626 +Si -0.013659194 0.374430837 0.272488956 +Si 0.263941507 0.374872824 0.272509751 +Si 0.765573178 0.125778023 0.273806030 +Si 0.027516917 0.000000177 0.329966443 +Si 0.220702094 0.000000826 0.329928982 +Si 0.041957089 0.249999501 0.327124919 +Si 0.211172116 0.249999923 0.326729380 +Si 0.533197405 0.000000006 0.328198099 +Si 0.718810034 0.000000001 0.328982065 +Si 0.536995512 0.249999801 0.327968673 +Si 0.703962435 0.249999359 0.324869899 + + + + Writing output data file si.save + Check: negative starting charge= -0.004598 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004635 + + negative rho (up, down): 4.511E-03 0.000E+00 + + total cpu time spent up to now is 3692.0 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 14.8 + + negative rho (up, down): 4.272E-03 0.000E+00 + + total cpu time spent up to now is 3742.7 secs + + total energy = -473.88566914 Ry + Harris-Foulkes estimate = -473.90528597 Ry + estimated scf accuracy < 0.02930647 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.67E-05, avg # of iterations = 7.5 + + negative rho (up, down): 4.254E-03 0.000E+00 + + total cpu time spent up to now is 3768.8 secs + + total energy = -473.86619443 Ry + Harris-Foulkes estimate = -473.93129562 Ry + estimated scf accuracy < 0.23165415 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.67E-05, avg # of iterations = 6.8 + + negative rho (up, down): 4.243E-03 0.000E+00 + + total cpu time spent up to now is 3793.8 secs + + total energy = -473.88796287 Ry + Harris-Foulkes estimate = -473.90782762 Ry + estimated scf accuracy < 0.11357488 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.67E-05, avg # of iterations = 6.5 + + negative rho (up, down): 4.231E-03 0.000E+00 + + total cpu time spent up to now is 3813.9 secs + + total energy = -473.89349013 Ry + Harris-Foulkes estimate = -473.90564749 Ry + estimated scf accuracy < 0.10110487 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.67E-05, avg # of iterations = 5.0 + + negative rho (up, down): 4.214E-03 0.000E+00 + + total cpu time spent up to now is 3831.5 secs + + total energy = -473.89847153 Ry + Harris-Foulkes estimate = -473.90121222 Ry + estimated scf accuracy < 0.01327116 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.54E-06, avg # of iterations = 4.3 + + negative rho (up, down): 4.204E-03 0.000E+00 + + total cpu time spent up to now is 3847.5 secs + + total energy = -473.89900829 Ry + Harris-Foulkes estimate = -473.90082885 Ry + estimated scf accuracy < 0.00938196 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.33E-06, avg # of iterations = 2.2 + + negative rho (up, down): 4.197E-03 0.000E+00 + + total cpu time spent up to now is 3862.2 secs + + total energy = -473.89984645 Ry + Harris-Foulkes estimate = -473.90008090 Ry + estimated scf accuracy < 0.00079605 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.52E-07, avg # of iterations = 4.8 + + negative rho (up, down): 4.191E-03 0.000E+00 + + total cpu time spent up to now is 3881.1 secs + + total energy = -473.89992600 Ry + Harris-Foulkes estimate = -473.90022901 Ry + estimated scf accuracy < 0.00192395 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.52E-07, avg # of iterations = 2.0 + + negative rho (up, down): 4.190E-03 0.000E+00 + + total cpu time spent up to now is 3895.8 secs + + total energy = -473.90005692 Ry + Harris-Foulkes estimate = -473.90007534 Ry + estimated scf accuracy < 0.00006099 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.47E-08, avg # of iterations = 3.3 + + negative rho (up, down): 4.190E-03 0.000E+00 + + total cpu time spent up to now is 3913.1 secs + + total energy = -473.90006301 Ry + Harris-Foulkes estimate = -473.90007421 Ry + estimated scf accuracy < 0.00003683 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.09E-08, avg # of iterations = 2.7 + + negative rho (up, down): 4.189E-03 0.000E+00 + + total cpu time spent up to now is 3928.9 secs + + total energy = -473.90006673 Ry + Harris-Foulkes estimate = -473.90007201 Ry + estimated scf accuracy < 0.00001845 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.05E-08, avg # of iterations = 2.7 + + negative rho (up, down): 4.189E-03 0.000E+00 + + total cpu time spent up to now is 3944.2 secs + + total energy = -473.90006874 Ry + Harris-Foulkes estimate = -473.90007032 Ry + estimated scf accuracy < 0.00000566 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.21E-09, avg # of iterations = 3.0 + + negative rho (up, down): 4.189E-03 0.000E+00 + + total cpu time spent up to now is 3960.9 secs + + total energy = -473.90006928 Ry + Harris-Foulkes estimate = -473.90007034 Ry + estimated scf accuracy < 0.00000563 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.20E-09, avg # of iterations = 2.3 + + negative rho (up, down): 4.188E-03 0.000E+00 + + total cpu time spent up to now is 3975.9 secs + + total energy = -473.90006968 Ry + Harris-Foulkes estimate = -473.90006992 Ry + estimated scf accuracy < 0.00000085 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.83E-10, avg # of iterations = 3.2 + + negative rho (up, down): 4.189E-03 0.000E+00 + + total cpu time spent up to now is 3992.5 secs + + total energy = -473.90006970 Ry + Harris-Foulkes estimate = -473.90006990 Ry + estimated scf accuracy < 0.00000141 Ry + + iteration # 16 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.83E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.189E-03 0.000E+00 + + total cpu time spent up to now is 4007.1 secs + + total energy = -473.90006978 Ry + Harris-Foulkes estimate = -473.90006984 Ry + estimated scf accuracy < 0.00000047 Ry + + iteration # 17 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.67E-10, avg # of iterations = 2.3 + + negative rho (up, down): 4.189E-03 0.000E+00 + + total cpu time spent up to now is 4022.0 secs + + total energy = -473.90006976 Ry + Harris-Foulkes estimate = -473.90006988 Ry + estimated scf accuracy < 0.00000065 Ry + + iteration # 18 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.67E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.189E-03 0.000E+00 + + total cpu time spent up to now is 4036.7 secs + + total energy = -473.90006981 Ry + Harris-Foulkes estimate = -473.90006983 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 19 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.28E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.189E-03 0.000E+00 + + total cpu time spent up to now is 4051.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1078 -12.6953 -12.5203 -11.8520 -11.4572 -11.4243 -11.3362 -11.3343 + -11.2645 -11.1932 -11.0573 -10.8190 -10.6927 -10.4498 -10.3338 -9.9397 + -9.8628 -9.7803 -9.7590 -9.6558 -9.4066 -9.3354 -9.3081 -9.2921 + -8.7665 -8.5073 -8.2989 -8.2342 -8.1854 -8.1417 -8.1023 -7.9845 + -7.8900 -7.4767 -6.8694 -6.7927 -6.6316 -6.6008 -6.3675 -6.3425 + -6.2583 -6.1360 -5.6320 -5.4023 -5.3921 -5.1906 -5.1021 -5.0494 + -4.9723 -4.9491 -4.7413 -4.5488 -4.5078 -4.4781 -4.4492 -4.4197 + -4.4030 -4.3579 -4.3175 -4.0984 -4.0397 -4.0219 -3.9498 -3.7772 + -3.7115 -3.6921 -3.6579 -3.6187 -3.5704 -3.5512 -3.5173 -3.4056 + -3.3282 -3.2677 -3.1555 -3.1258 -3.0106 -2.7123 -2.6382 -2.6278 + -2.5021 -2.5017 -2.4809 -2.3116 -1.7948 -1.6677 -1.6238 -1.5009 + -1.3254 -1.1162 -0.8659 -0.7889 -0.5000 -0.4499 -0.3274 -0.3075 + -0.2566 -0.2436 -0.1964 -0.0069 0.0056 0.2278 0.3078 0.5958 + 0.6610 0.6900 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.9757 -12.5663 -12.3837 -11.9844 -11.7322 -11.6060 -11.3553 -11.3004 + -11.2837 -11.2217 -11.0841 -11.0531 -10.6470 -10.5623 -10.2713 -10.2298 + -9.9710 -9.8224 -9.7178 -9.6601 -9.5745 -9.4492 -9.1659 -9.0382 + -8.4744 -8.4524 -8.3808 -8.3366 -8.1669 -7.6807 -7.5249 -7.4610 + -7.3647 -7.2651 -6.9804 -6.9160 -6.5726 -6.5361 -5.9195 -5.8514 + -5.8186 -5.7908 -5.7184 -5.5509 -5.4908 -5.3159 -5.2810 -5.2654 + -5.2148 -5.1520 -4.9962 -4.8098 -4.7431 -4.7213 -4.6880 -4.6615 + -4.5577 -4.5423 -4.4257 -4.3390 -4.2588 -4.2133 -4.1413 -4.0777 + -3.9310 -3.9244 -3.8286 -3.6442 -3.5978 -3.5635 -3.5254 -3.5154 + -3.4649 -3.4061 -3.3459 -3.2618 -3.2055 -3.1892 -3.1262 -2.9437 + -2.9103 -2.5762 -2.4355 -2.2343 -1.7015 -1.5493 -1.5119 -1.3846 + -0.8503 -0.7537 -0.6667 -0.5936 -0.5700 -0.3169 -0.2771 -0.0608 + 0.1056 0.2503 0.4108 0.4383 0.5845 0.7163 0.7433 0.8326 + 0.9431 0.9581 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6081 -12.5671 -12.2048 -12.1725 -12.0418 -11.8986 -11.4436 -11.3901 + -11.0442 -10.9618 -10.9438 -10.9301 -10.8962 -10.8576 -10.6603 -10.6125 + -9.9507 -9.9358 -9.5047 -9.4976 -9.4750 -9.3927 -9.3475 -9.3186 + -8.3825 -8.2441 -7.8663 -7.8445 -7.8079 -7.6162 -7.5286 -7.4431 + -6.7353 -6.6395 -6.5866 -6.5547 -6.5393 -6.3633 -6.0394 -6.0360 + -5.8411 -5.8180 -5.5083 -5.4898 -5.4776 -5.4669 -5.4573 -5.4189 + -5.1786 -5.1221 -5.1055 -5.1003 -5.0690 -5.0160 -4.7833 -4.7460 + -4.7352 -4.6500 -4.6332 -4.6205 -4.5440 -4.5353 -4.4004 -4.3731 + -4.2674 -4.2610 -4.1003 -4.0805 -3.9775 -3.9324 -3.6688 -3.5046 + -3.4725 -3.4146 -3.3190 -3.3088 -3.2424 -3.2393 -3.1830 -3.1130 + -2.9707 -2.6042 -2.3171 -2.2858 -1.1517 -1.1307 -1.0671 -1.0596 + -1.0495 -1.0234 -0.9651 -0.8872 -0.4267 -0.2221 -0.0853 0.0227 + 0.4989 0.5726 0.6270 0.6624 0.7085 0.8124 0.8212 1.0446 + 1.1856 1.2132 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9892 -12.9794 -12.0603 -12.0228 -11.6921 -11.6833 -11.2322 -11.2278 + -11.1486 -11.1373 -11.0511 -11.0317 -10.2159 -10.2047 -10.1457 -10.1392 + -10.0735 -10.0277 -9.7974 -9.7892 -9.7292 -9.6658 -8.7242 -8.7101 + -8.5985 -8.5941 -8.4976 -8.4825 -8.1967 -8.1910 -7.9366 -7.9152 + -7.8621 -7.8252 -6.8112 -6.7930 -6.6134 -6.5830 -6.3573 -6.3469 + -6.2293 -6.2202 -5.6752 -5.6164 -5.2871 -5.2419 -4.9932 -4.9903 + -4.7854 -4.7507 -4.6457 -4.6355 -4.6058 -4.5990 -4.4724 -4.4516 + -4.3310 -4.3284 -4.3195 -4.3164 -3.8988 -3.8476 -3.7473 -3.7257 + -3.6444 -3.6177 -3.5963 -3.5816 -3.5624 -3.5100 -3.5040 -3.4583 + -3.3443 -3.3038 -3.2618 -3.2402 -3.0281 -2.9906 -2.8497 -2.8289 + -2.5875 -2.4962 -2.4842 -2.4779 -1.7577 -1.7333 -1.5765 -1.5353 + -1.2598 -1.2154 -0.8546 -0.8244 -0.5525 -0.5048 -0.1692 -0.1424 + -0.0121 0.0238 0.1522 0.2001 0.3772 0.4053 0.4623 0.4857 + 0.5617 0.5895 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.8571 -12.8477 -11.9388 -11.9162 -11.8462 -11.8254 -11.5805 -11.5727 + -10.9718 -10.9694 -10.9153 -10.8988 -10.8653 -10.8324 -10.1047 -10.0978 + -10.0883 -10.0682 -9.6644 -9.6588 -9.4109 -9.3743 -9.2122 -9.2027 + -8.4138 -8.4047 -8.3884 -8.3696 -7.9130 -7.8623 -7.5294 -7.5137 + -7.3723 -7.3644 -6.9162 -6.9033 -6.5805 -6.5454 -5.9434 -5.9313 + -5.7992 -5.7936 -5.7380 -5.6988 -5.5625 -5.5181 -5.2228 -5.2154 + -5.0001 -4.9797 -4.8898 -4.8711 -4.6844 -4.6787 -4.5762 -4.5660 + -4.4501 -4.4335 -4.3743 -4.3413 -4.2893 -4.2599 -4.1005 -4.0843 + -3.9530 -3.9191 -3.7544 -3.7361 -3.7267 -3.7076 -3.5966 -3.5167 + -3.3914 -3.3724 -3.3342 -3.3094 -3.1769 -3.1617 -3.0817 -3.0570 + -2.9202 -2.8919 -2.5804 -2.4788 -1.6341 -1.6127 -1.4588 -1.4203 + -0.8095 -0.7795 -0.6797 -0.6507 -0.2946 -0.2395 0.0503 0.1018 + 0.2079 0.2468 0.5917 0.6099 0.6305 0.6669 0.8989 0.9151 + 1.0908 1.1346 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4876 -12.4780 -12.4537 -12.4423 -11.5617 -11.5204 -11.4718 -11.4355 + -11.2902 -11.2781 -11.2671 -11.2610 -10.5605 -10.5488 -10.5487 -10.5233 + -9.7944 -9.7871 -9.7774 -9.7733 -9.3930 -9.3817 -9.3384 -9.3350 + -8.2005 -8.1593 -8.0821 -8.0466 -7.5234 -7.5154 -7.5150 -7.4885 + -6.8445 -6.7994 -6.7175 -6.6413 -6.2229 -6.2136 -6.2065 -6.1867 + -5.7546 -5.7435 -5.7282 -5.7172 -5.4980 -5.4942 -5.4755 -5.4622 + -5.0587 -5.0443 -5.0352 -5.0170 -4.8028 -4.7938 -4.7853 -4.7770 + -4.6632 -4.6461 -4.5663 -4.5458 -4.4160 -4.4153 -4.4043 -4.3995 + -4.1807 -4.1642 -4.1490 -4.1269 -3.9344 -3.9230 -3.9021 -3.8945 + -3.6769 -3.6261 -3.4169 -3.3207 -3.0974 -3.0877 -3.0284 -3.0117 + -2.8323 -2.8011 -2.6993 -2.5872 -1.1121 -1.1028 -1.0881 -1.0795 + -0.9962 -0.9778 -0.9664 -0.9461 0.0084 0.0814 0.0848 0.1278 + 0.4986 0.5677 0.5985 0.6908 1.0820 1.1111 1.1153 1.1251 + 1.1264 1.1379 + + the Fermi energy is -1.0967 ev + +! total energy = -473.90006980 Ry + Harris-Foulkes estimate = -473.90006983 Ry + estimated scf accuracy < 0.00000004 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -3020.19916468 Ry + hartree contribution = 1541.64025167 Ry + xc contribution = -255.80686507 Ry + ewald contribution = 1260.46883033 Ry + smearing contrib. (-TS) = -0.00312204 Ry + + convergence has been achieved in 19 iterations + + negative rho (up, down): 4.189E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00242165 -0.02394282 0.00771894 + atom 2 type 2 force = -0.00242168 0.02394278 0.00771891 + atom 3 type 2 force = 0.00217866 -0.02388820 0.00767567 + atom 4 type 2 force = 0.00217867 0.02388819 0.00767565 + atom 5 type 2 force = 0.00134643 -0.02379735 0.00761992 + atom 6 type 2 force = 0.00134654 0.02379734 0.00761994 + atom 7 type 2 force = -0.00136272 -0.02381717 0.00743400 + atom 8 type 2 force = -0.00136268 0.02381715 0.00743402 + atom 9 type 2 force = 0.00106368 -0.02378714 0.00764648 + atom 10 type 2 force = 0.00106363 0.02378705 0.00764654 + atom 11 type 2 force = -0.00137566 -0.02383449 0.00763076 + atom 12 type 2 force = -0.00137572 0.02383447 0.00763073 + atom 13 type 2 force = -0.00219382 -0.02396927 0.00769808 + atom 14 type 2 force = -0.00219385 0.02396923 0.00769810 + atom 15 type 2 force = 0.00237782 -0.02387979 0.00767589 + atom 16 type 2 force = 0.00237779 0.02387986 0.00767586 + atom 17 type 1 force = 0.00711556 0.00000008 -0.00342694 + atom 18 type 1 force = -0.00664757 0.00000010 -0.00377978 + atom 19 type 1 force = 0.00374000 -0.00000005 -0.00402185 + atom 20 type 1 force = -0.00372718 -0.00000013 -0.00416987 + atom 21 type 1 force = 0.00647810 -0.00000012 -0.00378821 + atom 22 type 1 force = -0.00730949 -0.00000018 -0.00373575 + atom 23 type 1 force = 0.00337001 0.00000010 -0.00464913 + atom 24 type 1 force = -0.00330509 0.00000006 -0.00412512 + atom 25 type 1 force = 0.00002852 -0.00000142 -0.02276399 + atom 26 type 1 force = -0.00019227 0.00000285 -0.03417848 + atom 27 type 1 force = 0.00059011 -0.00000269 -0.02502339 + atom 28 type 1 force = 0.00141385 0.00000142 -0.03367611 + atom 29 type 1 force = 0.00193011 0.00000082 -0.02104369 + atom 30 type 1 force = -0.00104919 -0.00000199 -0.03213479 + atom 31 type 1 force = -0.00104394 0.00000270 -0.02470739 + atom 32 type 1 force = -0.00146933 0.00000081 -0.03903664 + atom 33 type 1 force = 0.00143286 0.00868234 0.05888508 + atom 34 type 1 force = -0.00013207 -0.00744404 0.06031220 + atom 35 type 1 force = 0.00069729 0.01031585 0.03022875 + atom 36 type 1 force = 0.00069825 -0.01032024 0.03023494 + atom 37 type 1 force = 0.00425092 0.00668537 0.03208016 + atom 38 type 1 force = 0.00425521 -0.00668421 0.03208485 + atom 39 type 1 force = -0.00013212 0.00744834 0.06031507 + atom 40 type 1 force = 0.00143383 -0.00868592 0.05888587 + atom 41 type 1 force = -0.04319994 -0.00714806 -0.04716449 + atom 42 type 1 force = -0.03306077 0.00237872 -0.05801419 + atom 43 type 1 force = 0.03281587 0.00131924 -0.05845340 + atom 44 type 1 force = 0.03281425 -0.00132200 -0.05845614 + atom 45 type 1 force = 0.03344888 0.00732337 -0.05810220 + atom 46 type 1 force = 0.03344060 -0.00732176 -0.05811040 + atom 47 type 1 force = -0.03306076 -0.00237758 -0.05801531 + atom 48 type 1 force = -0.04320125 0.00714438 -0.04716425 + atom 49 type 1 force = 0.07173506 0.00000099 0.04263773 + atom 50 type 1 force = -0.07093517 -0.00000373 0.04169132 + atom 51 type 1 force = 0.05999484 -0.00000177 0.01619644 + atom 52 type 1 force = -0.06535522 0.00000170 0.02073926 + atom 53 type 1 force = 0.06991118 0.00000103 0.03582050 + atom 54 type 1 force = -0.06860511 0.00000040 0.03158606 + atom 55 type 1 force = 0.06299443 0.00000170 0.02742822 + atom 56 type 1 force = -0.05138871 0.00000369 0.00641549 + + Total force = 0.309156 Total SCF correction = 0.000226 + + number of scf cycles = 14 + number of bfgs steps = 13 + + energy old = -473.8737356857 Ry + energy new = -473.9000697965 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.726 + new trust radius = 0.5153527180 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624139357 0.374047617 0.171819112 +Si 0.125218786 0.125808469 0.171367738 +Si 0.375106556 0.124668079 0.168258142 +Si 0.375105839 0.375332584 0.168257718 +Si 0.874666570 0.125619876 0.167837547 +Si 0.874666500 0.374379879 0.167838162 +Si 0.125219121 0.374190830 0.171367372 +Si 0.624139091 0.125953057 0.171818579 +Si 0.770610396 0.373864508 0.276649984 +Si 0.268429218 0.125218972 0.274761751 +Si 0.482166548 0.124973359 0.274819374 +Si 0.482165656 0.375026742 0.274820622 +Si -0.018026170 0.125851880 0.274746179 +Si -0.018024579 0.374147520 0.274747958 +Si 0.268428818 0.374781838 0.274762681 +Si 0.770611588 0.126135219 0.276650049 +Si 0.036738477 0.000000244 0.322289698 +Si 0.210885234 0.000001076 0.322197482 +Si 0.055536911 0.249999292 0.318150772 +Si 0.198522262 0.249999860 0.317689412 +Si 0.543982592 0.000000005 0.319843944 +Si 0.708298580 0.000000047 0.320862935 +Si 0.549418192 0.249999722 0.319417981 +Si 0.689370692 0.249999131 0.314977892 + + + + Writing output data file si.save + Check: negative starting charge= -0.004635 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004529 + + negative rho (up, down): 4.524E-03 0.000E+00 + + total cpu time spent up to now is 4057.2 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + c_bands: 2 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 17.3 + + negative rho (up, down): 4.195E-03 0.000E+00 + + total cpu time spent up to now is 4112.7 secs + + total energy = -473.84082889 Ry + Harris-Foulkes estimate = -473.89000731 Ry + estimated scf accuracy < 0.07321468 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.16E-05, avg # of iterations = 6.7 + + negative rho (up, down): 4.165E-03 0.000E+00 + + total cpu time spent up to now is 4136.9 secs + + total energy = -473.79245096 Ry + Harris-Foulkes estimate = -473.93568364 Ry + estimated scf accuracy < 0.49094930 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.16E-05, avg # of iterations = 5.8 + + negative rho (up, down): 4.127E-03 0.000E+00 + + total cpu time spent up to now is 4159.4 secs + + total energy = -473.86240442 Ry + Harris-Foulkes estimate = -473.88250673 Ry + estimated scf accuracy < 0.07098042 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.03E-05, avg # of iterations = 4.8 + + negative rho (up, down): 4.103E-03 0.000E+00 + + total cpu time spent up to now is 4177.4 secs + + total energy = -473.86743433 Ry + Harris-Foulkes estimate = -473.87890061 Ry + estimated scf accuracy < 0.04860838 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.76E-05, avg # of iterations = 4.7 + + negative rho (up, down): 4.089E-03 0.000E+00 + + total cpu time spent up to now is 4193.7 secs + + total energy = -473.87167994 Ry + Harris-Foulkes estimate = -473.87530298 Ry + estimated scf accuracy < 0.01507033 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.56E-06, avg # of iterations = 6.0 + + negative rho (up, down): 4.074E-03 0.000E+00 + + total cpu time spent up to now is 4211.6 secs + + total energy = -473.87351186 Ry + Harris-Foulkes estimate = -473.87441533 Ry + estimated scf accuracy < 0.00316925 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.80E-06, avg # of iterations = 5.7 + + negative rho (up, down): 4.067E-03 0.000E+00 + + total cpu time spent up to now is 4230.8 secs + + total energy = -473.87387531 Ry + Harris-Foulkes estimate = -473.87426016 Ry + estimated scf accuracy < 0.00134132 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.62E-07, avg # of iterations = 2.5 + + negative rho (up, down): 4.065E-03 0.000E+00 + + total cpu time spent up to now is 4246.1 secs + + total energy = -473.87401436 Ry + Harris-Foulkes estimate = -473.87408673 Ry + estimated scf accuracy < 0.00020094 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.14E-07, avg # of iterations = 4.0 + + negative rho (up, down): 4.064E-03 0.000E+00 + + total cpu time spent up to now is 4264.5 secs + + total energy = -473.87403165 Ry + Harris-Foulkes estimate = -473.87411111 Ry + estimated scf accuracy < 0.00040732 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.14E-07, avg # of iterations = 2.8 + + negative rho (up, down): 4.065E-03 0.000E+00 + + total cpu time spent up to now is 4280.3 secs + + total energy = -473.87406968 Ry + Harris-Foulkes estimate = -473.87407458 Ry + estimated scf accuracy < 0.00001343 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.63E-09, avg # of iterations = 3.7 + + negative rho (up, down): 4.065E-03 0.000E+00 + + total cpu time spent up to now is 4299.0 secs + + total energy = -473.87407209 Ry + Harris-Foulkes estimate = -473.87407402 Ry + estimated scf accuracy < 0.00000492 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.80E-09, avg # of iterations = 2.8 + + negative rho (up, down): 4.065E-03 0.000E+00 + + total cpu time spent up to now is 4316.1 secs + + total energy = -473.87407296 Ry + Harris-Foulkes estimate = -473.87407343 Ry + estimated scf accuracy < 0.00000148 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.43E-10, avg # of iterations = 3.2 + + negative rho (up, down): 4.065E-03 0.000E+00 + + total cpu time spent up to now is 4332.7 secs + + total energy = -473.87407316 Ry + Harris-Foulkes estimate = -473.87407326 Ry + estimated scf accuracy < 0.00000027 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.52E-10, avg # of iterations = 3.2 + + negative rho (up, down): 4.065E-03 0.000E+00 + + total cpu time spent up to now is 4350.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1949 -12.7576 -12.6494 -11.9790 -11.5096 -11.4919 -11.3782 -11.2843 + -11.2571 -11.1386 -10.9845 -10.8542 -10.7286 -10.3702 -10.3033 -10.2973 + -10.0943 -9.9003 -9.8139 -9.7425 -9.3817 -9.3672 -9.3415 -9.1517 + -8.5691 -8.5042 -8.2870 -8.2436 -8.2023 -8.0911 -8.0272 -7.9814 + -7.9195 -7.5171 -7.2789 -6.6752 -6.5505 -6.4960 -6.3292 -6.3245 + -6.2264 -6.1074 -5.8219 -5.6528 -5.5232 -5.3856 -5.2098 -5.1040 + -5.0302 -4.9352 -4.8362 -4.6653 -4.6439 -4.4754 -4.4683 -4.4622 + -4.3721 -4.3654 -4.2825 -4.2453 -4.1495 -4.0584 -4.0344 -3.8124 + -3.7318 -3.6917 -3.6483 -3.5739 -3.4688 -3.4542 -3.4066 -3.3423 + -3.2591 -3.2535 -3.1428 -3.1045 -2.9326 -2.9145 -2.6324 -2.6216 + -2.4612 -2.4498 -2.4308 -2.1747 -1.8711 -1.7681 -1.3924 -1.2470 + -1.2152 -1.1075 -0.7938 -0.6676 -0.5643 -0.5421 -0.4882 -0.4662 + -0.4040 -0.2237 -0.1989 0.0517 0.0655 0.2303 0.3831 0.5104 + 0.7207 0.8000 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0627 -12.6292 -12.5156 -12.0665 -11.8380 -11.6737 -11.4416 -11.3719 + -11.3314 -11.1513 -11.1083 -10.8473 -10.6512 -10.5992 -10.4890 -10.1986 + -9.8159 -9.7801 -9.7741 -9.6298 -9.5997 -9.5301 -9.3723 -8.9215 + -8.5219 -8.5116 -8.4871 -8.3669 -8.3375 -7.5599 -7.5584 -7.4905 + -7.4117 -7.2139 -7.1531 -6.8104 -6.5844 -6.4066 -6.0142 -5.9027 + -5.8242 -5.8177 -5.7765 -5.7585 -5.4325 -5.3964 -5.3182 -5.2688 + -5.2556 -5.1041 -5.0600 -4.9586 -4.7795 -4.7511 -4.7132 -4.6826 + -4.6067 -4.5522 -4.4439 -4.3878 -4.2505 -4.1824 -4.1740 -4.0996 + -4.0544 -3.9628 -3.9162 -3.6853 -3.6549 -3.5993 -3.4965 -3.4689 + -3.4387 -3.3151 -3.2775 -3.1997 -3.1923 -3.1517 -3.0291 -2.9984 + -2.8681 -2.7568 -2.3615 -2.1255 -1.7636 -1.6243 -1.1781 -1.0850 + -0.7594 -0.6064 -0.5744 -0.4986 -0.4585 -0.4294 -0.4071 -0.1722 + -0.0424 0.1199 0.2034 0.4696 0.5423 0.6025 0.7250 0.8104 + 0.8265 0.8546 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.7140 -12.6274 -12.2720 -12.2404 -12.2159 -11.9460 -11.5787 -11.4286 + -11.1168 -11.0620 -10.9792 -10.9362 -10.9090 -10.8274 -10.5045 -10.3571 + -9.9205 -9.8979 -9.6666 -9.4740 -9.4304 -9.3897 -9.3442 -9.2839 + -8.6327 -8.4462 -8.2074 -7.8989 -7.8215 -7.7237 -7.4958 -7.4130 + -6.8238 -6.8100 -6.6950 -6.5272 -6.4190 -6.2991 -5.9512 -5.9264 + -5.7970 -5.7517 -5.5840 -5.5719 -5.5358 -5.5141 -5.4549 -5.4226 + -5.1461 -5.1457 -5.0934 -5.0864 -5.0716 -5.0422 -4.8679 -4.7105 + -4.7066 -4.6569 -4.6506 -4.6114 -4.5796 -4.5671 -4.4819 -4.4258 + -4.3085 -4.2964 -4.0790 -4.0095 -3.9776 -3.9496 -3.9116 -3.6827 + -3.5764 -3.3206 -3.2954 -3.2688 -3.2501 -3.2400 -3.1539 -3.0543 + -2.9856 -2.7368 -2.2408 -2.1843 -1.2384 -1.1106 -0.9495 -0.9310 + -0.8369 -0.8353 -0.7511 -0.5536 -0.3566 -0.3258 -0.1858 0.0791 + 0.1098 0.2725 0.4820 0.5162 0.5606 0.6026 0.9572 1.1755 + 1.1799 1.1839 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0837 -13.0566 -12.2116 -12.1464 -11.6879 -11.6655 -11.2899 -11.2733 + -11.1705 -11.1615 -10.9626 -10.9080 -10.3855 -10.2990 -10.1876 -10.1599 + -10.0507 -10.0362 -10.0066 -9.9634 -9.7514 -9.7382 -8.6744 -8.6656 + -8.5557 -8.5258 -8.3158 -8.2566 -8.1941 -8.1913 -8.1787 -8.0846 + -7.8942 -7.8775 -6.7969 -6.7411 -6.5633 -6.5254 -6.3294 -6.3265 + -6.2128 -6.2075 -5.9246 -5.8683 -5.4864 -5.4472 -5.0125 -4.9775 + -4.9741 -4.9283 -4.7105 -4.6859 -4.4704 -4.4449 -4.4344 -4.4342 + -4.4057 -4.3912 -4.3271 -4.3119 -4.1571 -4.1183 -3.8863 -3.7946 + -3.7608 -3.7577 -3.5051 -3.4896 -3.4881 -3.4721 -3.3632 -3.3551 + -3.3516 -3.3047 -3.1498 -3.1011 -2.9358 -2.8962 -2.7459 -2.7127 + -2.6829 -2.6374 -2.4562 -2.4237 -1.8302 -1.7854 -1.3505 -1.2815 + -1.2252 -1.1326 -0.8197 -0.7547 -0.5468 -0.5090 -0.3132 -0.2515 + -0.1094 -0.0458 0.1738 0.2644 0.4189 0.4336 0.4418 0.4831 + 0.6516 0.7265 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9514 -12.9250 -12.0997 -12.0524 -11.9044 -11.8814 -11.5779 -11.5569 + -11.0340 -10.9911 -10.9445 -10.9141 -10.8255 -10.7772 -10.1428 -10.1189 + -10.0787 -10.0450 -9.6627 -9.6411 -9.5203 -9.4470 -9.2122 -9.1936 + -8.4497 -8.4441 -8.3938 -8.3702 -8.1805 -8.0863 -7.5221 -7.4988 + -7.2850 -7.2315 -6.8938 -6.8427 -6.5857 -6.5379 -5.9852 -5.9734 + -5.9274 -5.8892 -5.7571 -5.7416 -5.6642 -5.6380 -5.2105 -5.1983 + -5.0029 -4.9923 -4.8833 -4.8753 -4.7185 -4.6914 -4.5759 -4.5479 + -4.5183 -4.4904 -4.4791 -4.4576 -4.3491 -4.3010 -4.1029 -4.0644 + -4.0591 -4.0481 -3.8966 -3.7789 -3.6828 -3.6538 -3.5864 -3.5478 + -3.3687 -3.3422 -3.3103 -3.3065 -3.1127 -3.0892 -2.9551 -2.9205 + -2.8285 -2.7895 -2.6947 -2.6255 -1.7097 -1.6572 -1.1342 -1.0505 + -0.6867 -0.6487 -0.5499 -0.4745 -0.4233 -0.3667 -0.1139 -0.0236 + 0.1146 0.1827 0.4897 0.5283 0.6646 0.6896 0.8615 0.8782 + 0.9236 0.9676 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5998 -12.5783 -12.5239 -12.4932 -11.7604 -11.6844 -11.5616 -11.4930 + -11.2933 -11.2675 -11.2566 -11.2455 -10.5030 -10.4723 -10.4607 -10.4157 + -9.7937 -9.7789 -9.7647 -9.7524 -9.4428 -9.4060 -9.3322 -9.3142 + -8.4705 -8.4212 -8.2519 -8.1766 -7.5502 -7.5265 -7.5038 -7.4937 + -6.9431 -6.9042 -6.8228 -6.6994 -6.1413 -6.0980 -6.0959 -6.0568 + -5.7279 -5.7061 -5.6669 -5.6637 -5.5755 -5.5629 -5.5611 -5.5289 + -5.0448 -5.0306 -5.0166 -5.0057 -4.8677 -4.8162 -4.8158 -4.7950 + -4.7838 -4.7649 -4.6333 -4.5657 -4.4269 -4.4110 -4.4071 -4.3912 + -4.2025 -4.1815 -4.1604 -4.1354 -3.9236 -3.9005 -3.8140 -3.8036 + -3.7700 -3.7680 -3.6522 -3.5223 -3.0085 -3.0013 -2.9237 -2.8923 + -2.8064 -2.7773 -2.7669 -2.6806 -1.1787 -1.1434 -0.9337 -0.8680 + -0.8530 -0.7606 -0.5879 -0.5360 -0.1486 -0.0631 -0.0602 -0.0165 + 0.2389 0.3085 0.4923 0.6063 0.9339 1.0126 1.0985 1.1065 + 1.1224 1.1436 + + the Fermi energy is -0.9964 ev + +! total energy = -473.87407320 Ry + Harris-Foulkes estimate = -473.87407323 Ry + estimated scf accuracy < 0.00000004 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -3053.78881470 Ry + hartree contribution = 1558.43219360 Ry + xc contribution = -255.97249531 Ry + ewald contribution = 1277.45614256 Ry + smearing contrib. (-TS) = -0.00109935 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 4.065E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00334544 -0.02429193 0.00743530 + atom 2 type 2 force = -0.00334548 0.02429194 0.00743526 + atom 3 type 2 force = 0.00328691 -0.02423516 0.00749705 + atom 4 type 2 force = 0.00328700 0.02423517 0.00749700 + atom 5 type 2 force = 0.00200637 -0.02397594 0.00722003 + atom 6 type 2 force = 0.00200653 0.02397597 0.00722008 + atom 7 type 2 force = -0.00200973 -0.02396125 0.00700021 + atom 8 type 2 force = -0.00200964 0.02396125 0.00700020 + atom 9 type 2 force = 0.00150822 -0.02398380 0.00736166 + atom 10 type 2 force = 0.00150811 0.02398374 0.00736173 + atom 11 type 2 force = -0.00189143 -0.02405810 0.00723876 + atom 12 type 2 force = -0.00189148 0.02405813 0.00723876 + atom 13 type 2 force = -0.00325679 -0.02427918 0.00752259 + atom 14 type 2 force = -0.00325687 0.02427913 0.00752263 + atom 15 type 2 force = 0.00335054 -0.02418107 0.00744086 + atom 16 type 2 force = 0.00335055 0.02418113 0.00744080 + atom 17 type 1 force = 0.00989597 0.00000001 -0.00376901 + atom 18 type 1 force = -0.00989642 0.00000022 -0.00403925 + atom 19 type 1 force = 0.00529546 -0.00000002 -0.00605821 + atom 20 type 1 force = -0.00552470 -0.00000022 -0.00638877 + atom 21 type 1 force = 0.00956604 0.00000002 -0.00422353 + atom 22 type 1 force = -0.00999306 -0.00000022 -0.00420722 + atom 23 type 1 force = 0.00504935 0.00000005 -0.00708753 + atom 24 type 1 force = -0.00462953 0.00000007 -0.00587328 + atom 25 type 1 force = -0.00029635 -0.00000191 -0.02955667 + atom 26 type 1 force = -0.00026556 0.00000372 -0.04302990 + atom 27 type 1 force = 0.00080400 -0.00000355 -0.03144385 + atom 28 type 1 force = 0.00137921 0.00000209 -0.04325469 + atom 29 type 1 force = 0.00196886 0.00000141 -0.02732888 + atom 30 type 1 force = -0.00023778 -0.00000293 -0.04025599 + atom 31 type 1 force = -0.00206126 0.00000380 -0.03140792 + atom 32 type 1 force = -0.00087694 0.00000083 -0.05031334 + atom 33 type 1 force = 0.00052992 0.01268547 0.06391733 + atom 34 type 1 force = 0.00014324 -0.01222439 0.06630352 + atom 35 type 1 force = 0.00099591 0.01255953 0.04028411 + atom 36 type 1 force = 0.00099711 -0.01256551 0.04029217 + atom 37 type 1 force = 0.00329753 0.00563606 0.04177607 + atom 38 type 1 force = 0.00330276 -0.00563423 0.04178242 + atom 39 type 1 force = 0.00014311 0.01222980 0.06630728 + atom 40 type 1 force = 0.00053003 -0.01269026 0.06391869 + atom 41 type 1 force = -0.06959454 -0.01000192 -0.02338402 + atom 42 type 1 force = -0.05284832 0.00534332 -0.03757697 + atom 43 type 1 force = 0.05136926 0.00073296 -0.03761410 + atom 44 type 1 force = 0.05136738 -0.00073569 -0.03761687 + atom 45 type 1 force = 0.05234036 0.01241106 -0.03828572 + atom 46 type 1 force = 0.05232965 -0.01241008 -0.03829607 + atom 47 type 1 force = -0.05284756 -0.00534176 -0.03757925 + atom 48 type 1 force = -0.06959585 0.00999881 -0.02338185 + atom 49 type 1 force = 0.05673397 0.00000123 0.02321024 + atom 50 type 1 force = -0.05328032 -0.00000465 0.02211349 + atom 51 type 1 force = -0.04288752 -0.00000145 -0.00098808 + atom 52 type 1 force = 0.03443186 0.00000202 0.00195308 + atom 53 type 1 force = 0.03770130 0.00000009 0.01590917 + atom 54 type 1 force = -0.03319891 0.00000042 0.01052370 + atom 55 type 1 force = -0.05558835 0.00000287 0.00993907 + atom 56 type 1 force = 0.08415329 0.00000289 -0.01270230 + + Total force = 0.290576 Total SCF correction = 0.000253 + + number of scf cycles = 15 + number of bfgs steps = 14 + + energy old = -473.9000697965 Ry + energy new = -473.8740731964 Ry + + CASE: energy _new > energy _old + + new trust radius = 0.1490193275 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624308055 0.374191286 0.172773013 +Si 0.125182597 0.125685212 0.172399263 +Si 0.375084984 0.124684758 0.169697208 +Si 0.375084404 0.375315802 0.169696849 +Si 0.874712227 0.125459803 0.169333867 +Si 0.874712159 0.374540018 0.169334368 +Si 0.125182883 0.374314193 0.172398952 +Si 0.624307858 0.125809253 0.172772581 +Si 0.767029130 0.374118481 0.274628345 +Si 0.265239394 0.125154176 0.273160467 +Si 0.485255514 0.124962230 0.273213751 +Si 0.485254800 0.375037868 0.273214764 +Si -0.014922832 0.125650572 0.273140709 +Si -0.014921488 0.374348913 0.273142168 +Si 0.265239058 0.374846515 0.273161208 +Si 0.767030084 0.125881310 0.274628406 +Si 0.030183422 0.000000196 0.327746636 +Si 0.217863452 0.000000898 0.327693343 +Si 0.045883829 0.249999440 0.324529956 +Si 0.207514286 0.249999905 0.324115384 +Si 0.536316048 0.000000006 0.325782412 +Si 0.715770543 0.000000014 0.326634339 +Si 0.540587653 0.249999778 0.325496156 +Si 0.699743088 0.249999293 0.322009528 + + + + Writing output data file si.save + Check: negative starting charge= -0.004529 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004591 + + negative rho (up, down): 4.281E-03 0.000E+00 + + total cpu time spent up to now is 4356.2 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 15.7 + + negative rho (up, down): 4.170E-03 0.000E+00 + + total cpu time spent up to now is 4409.8 secs + + total energy = -473.87444733 Ry + Harris-Foulkes estimate = -473.91761154 Ry + estimated scf accuracy < 0.06182077 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.51E-05, avg # of iterations = 6.3 + + negative rho (up, down): 4.168E-03 0.000E+00 + + total cpu time spent up to now is 4434.3 secs + + total energy = -473.83751822 Ry + Harris-Foulkes estimate = -473.99593214 Ry + estimated scf accuracy < 0.63500414 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.51E-05, avg # of iterations = 6.2 + + negative rho (up, down): 4.160E-03 0.000E+00 + + total cpu time spent up to now is 4457.1 secs + + total energy = -473.90161304 Ry + Harris-Foulkes estimate = -473.91127363 Ry + estimated scf accuracy < 0.02321860 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.32E-05, avg # of iterations = 5.2 + + negative rho (up, down): 4.154E-03 0.000E+00 + + total cpu time spent up to now is 4477.8 secs + + total energy = -473.90403264 Ry + Harris-Foulkes estimate = -473.91052656 Ry + estimated scf accuracy < 0.02617604 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.32E-05, avg # of iterations = 5.3 + + negative rho (up, down): 4.150E-03 0.000E+00 + + total cpu time spent up to now is 4496.1 secs + + total energy = -473.90483406 Ry + Harris-Foulkes estimate = -473.91061426 Ry + estimated scf accuracy < 0.04255143 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.32E-05, avg # of iterations = 4.5 + + negative rho (up, down): 4.145E-03 0.000E+00 + + total cpu time spent up to now is 4512.0 secs + + total energy = -473.90720909 Ry + Harris-Foulkes estimate = -473.90854852 Ry + estimated scf accuracy < 0.00721743 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.10E-06, avg # of iterations = 4.0 + + negative rho (up, down): 4.137E-03 0.000E+00 + + total cpu time spent up to now is 4528.3 secs + + total energy = -473.90786040 Ry + Harris-Foulkes estimate = -473.90798148 Ry + estimated scf accuracy < 0.00031129 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.77E-07, avg # of iterations = 5.0 + + negative rho (up, down): 4.135E-03 0.000E+00 + + total cpu time spent up to now is 4549.0 secs + + total energy = -473.90783440 Ry + Harris-Foulkes estimate = -473.90813414 Ry + estimated scf accuracy < 0.00168200 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.77E-07, avg # of iterations = 3.0 + + negative rho (up, down): 4.134E-03 0.000E+00 + + total cpu time spent up to now is 4565.7 secs + + total energy = -473.90797406 Ry + Harris-Foulkes estimate = -473.90800417 Ry + estimated scf accuracy < 0.00011773 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.69E-08, avg # of iterations = 3.0 + + negative rho (up, down): 4.135E-03 0.000E+00 + + total cpu time spent up to now is 4581.6 secs + + total energy = -473.90797909 Ry + Harris-Foulkes estimate = -473.90800071 Ry + estimated scf accuracy < 0.00008957 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.09E-08, avg # of iterations = 2.2 + + negative rho (up, down): 4.134E-03 0.000E+00 + + total cpu time spent up to now is 4596.3 secs + + total energy = -473.90798937 Ry + Harris-Foulkes estimate = -473.90799428 Ry + estimated scf accuracy < 0.00001832 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.04E-08, avg # of iterations = 3.3 + + negative rho (up, down): 4.134E-03 0.000E+00 + + total cpu time spent up to now is 4612.1 secs + + total energy = -473.90799114 Ry + Harris-Foulkes estimate = -473.90799342 Ry + estimated scf accuracy < 0.00000932 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.30E-09, avg # of iterations = 2.2 + + negative rho (up, down): 4.134E-03 0.000E+00 + + total cpu time spent up to now is 4627.0 secs + + total energy = -473.90799220 Ry + Harris-Foulkes estimate = -473.90799241 Ry + estimated scf accuracy < 0.00000058 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.28E-10, avg # of iterations = 3.5 + + negative rho (up, down): 4.134E-03 0.000E+00 + + total cpu time spent up to now is 4647.0 secs + + total energy = -473.90799230 Ry + Harris-Foulkes estimate = -473.90799244 Ry + estimated scf accuracy < 0.00000056 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.18E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.134E-03 0.000E+00 + + total cpu time spent up to now is 4662.2 secs + + total energy = -473.90799233 Ry + Harris-Foulkes estimate = -473.90799239 Ry + estimated scf accuracy < 0.00000026 Ry + + iteration # 16 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.50E-10, avg # of iterations = 3.0 + + negative rho (up, down): 4.134E-03 0.000E+00 + + total cpu time spent up to now is 4677.9 secs + + total energy = -473.90799232 Ry + Harris-Foulkes estimate = -473.90799243 Ry + estimated scf accuracy < 0.00000096 Ry + + iteration # 17 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.50E-10, avg # of iterations = 2.8 + + negative rho (up, down): 4.134E-03 0.000E+00 + + total cpu time spent up to now is 4693.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1309 -12.7201 -12.5418 -11.8782 -11.4653 -11.4438 -11.3520 -11.3194 + -11.2674 -11.1469 -11.0891 -10.8325 -10.6888 -10.4221 -10.3247 -9.9453 + -9.9341 -9.8075 -9.7649 -9.7455 -9.3987 -9.3265 -9.3164 -9.2767 + -8.7128 -8.4372 -8.3061 -8.2733 -8.2394 -8.1259 -8.0968 -7.9757 + -7.8947 -7.4963 -6.9568 -6.7452 -6.6096 -6.5766 -6.3568 -6.3381 + -6.2471 -6.1270 -5.5930 -5.5298 -5.4701 -5.2560 -5.0592 -5.0434 + -5.0337 -5.0043 -4.7689 -4.5685 -4.5456 -4.4603 -4.4389 -4.4274 + -4.3922 -4.3717 -4.3171 -4.1182 -4.0439 -3.9573 -3.9440 -3.9098 + -3.7561 -3.6936 -3.6891 -3.6083 -3.5144 -3.5084 -3.4654 -3.3697 + -3.2771 -3.1997 -3.1867 -3.1537 -3.1130 -2.7269 -2.7095 -2.6252 + -2.4871 -2.4857 -2.4657 -2.2664 -1.7959 -1.6841 -1.5210 -1.3936 + -1.3384 -1.1388 -0.7607 -0.7133 -0.5652 -0.4621 -0.4244 -0.3135 + -0.2739 -0.2573 -0.2366 0.0093 0.0626 0.1925 0.3219 0.6195 + 0.6603 0.7349 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.9987 -12.5913 -12.4052 -12.0046 -11.7554 -11.6325 -11.3653 -11.3120 + -11.2984 -11.2080 -11.0894 -11.0072 -10.6521 -10.5650 -10.3191 -10.2207 + -9.9272 -9.8173 -9.7284 -9.6452 -9.5640 -9.4935 -9.2064 -9.0159 + -8.4862 -8.4620 -8.3816 -8.3600 -8.2388 -7.6184 -7.5418 -7.4857 + -7.3768 -7.2464 -7.0286 -6.8717 -6.5909 -6.5006 -5.9186 -5.8430 + -5.8270 -5.7923 -5.7793 -5.5842 -5.5084 -5.3233 -5.2962 -5.2527 + -5.2261 -5.1871 -5.0169 -4.8514 -4.7402 -4.7192 -4.6946 -4.6407 + -4.5916 -4.5426 -4.4111 -4.3652 -4.2214 -4.1976 -4.1560 -4.0497 + -3.9922 -3.9419 -3.8726 -3.7143 -3.6268 -3.5446 -3.5277 -3.5059 + -3.4247 -3.4161 -3.3191 -3.2539 -3.1906 -3.1575 -3.0896 -3.0336 + -2.8949 -2.6492 -2.4144 -2.2010 -1.6951 -1.5548 -1.4181 -1.2959 + -0.7405 -0.7076 -0.5986 -0.5789 -0.5290 -0.3875 -0.2317 -0.1675 + 0.0271 0.2299 0.3489 0.4634 0.5548 0.6786 0.7789 0.8233 + 0.9173 0.9582 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6344 -12.5847 -12.2314 -12.1970 -12.0732 -11.9009 -11.4691 -11.3986 + -11.0584 -10.9670 -10.9624 -10.9391 -10.8820 -10.8757 -10.6285 -10.5524 + -9.9408 -9.9269 -9.5286 -9.5033 -9.4596 -9.3973 -9.3375 -9.3019 + -8.4589 -8.3009 -7.8987 -7.8820 -7.8470 -7.6294 -7.5076 -7.4191 + -6.7637 -6.6358 -6.5990 -6.5614 -6.5136 -6.4033 -6.0154 -6.0001 + -5.8340 -5.8014 -5.5414 -5.5182 -5.5090 -5.5032 -5.4625 -5.4256 + -5.1670 -5.1133 -5.1014 -5.0955 -5.0719 -5.0196 -4.7651 -4.7617 + -4.7213 -4.6564 -4.6314 -4.6111 -4.5540 -4.5400 -4.4220 -4.3962 + -4.2800 -4.2755 -4.0729 -4.0432 -3.9888 -3.9392 -3.8108 -3.4709 + -3.4543 -3.4222 -3.3433 -3.2979 -3.2856 -3.2160 -3.1744 -3.1374 + -2.9879 -2.6668 -2.2945 -2.2571 -1.1165 -1.0739 -1.0389 -1.0170 + -0.9932 -0.9146 -0.8733 -0.8604 -0.3599 -0.1713 -0.1400 -0.0631 + 0.3982 0.5460 0.5471 0.6105 0.6498 0.7474 0.8632 1.1066 + 1.2062 1.2438 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0136 -13.0013 -12.0944 -12.0487 -11.6905 -11.6782 -11.2516 -11.2476 + -11.1531 -11.1419 -11.0308 -11.0040 -10.2258 -10.2114 -10.1552 -10.1427 + -10.0616 -10.0078 -9.8659 -9.8122 -9.7514 -9.7247 -8.7040 -8.6893 + -8.5935 -8.5838 -8.4610 -8.4349 -8.1971 -8.1892 -7.9956 -7.9464 + -7.8795 -7.8610 -6.7871 -6.7598 -6.6003 -6.5668 -6.3498 -6.3397 + -6.2235 -6.2142 -5.7549 -5.6920 -5.3494 -5.3042 -4.9877 -4.9854 + -4.8417 -4.7944 -4.6511 -4.6301 -4.5924 -4.5622 -4.4620 -4.4345 + -4.3440 -4.3409 -4.3291 -4.3208 -3.9995 -3.9453 -3.7625 -3.7338 + -3.7076 -3.6184 -3.5615 -3.5570 -3.5249 -3.5242 -3.4682 -3.4112 + -3.3561 -3.3292 -3.2394 -3.2076 -2.9876 -2.9509 -2.8411 -2.8124 + -2.6395 -2.5414 -2.4829 -2.4618 -1.7592 -1.7313 -1.4804 -1.4291 + -1.2798 -1.2275 -0.7662 -0.7308 -0.6271 -0.5729 -0.2059 -0.1731 + -0.0007 0.0423 0.1541 0.2205 0.3929 0.4318 0.4434 0.4662 + 0.6192 0.6429 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.8813 -12.8696 -11.9746 -11.9465 -11.8636 -11.8406 -11.5795 -11.5682 + -10.9769 -10.9722 -10.8973 -10.8858 -10.8712 -10.8492 -10.1114 -10.1009 + -10.0848 -10.0583 -9.6580 -9.6500 -9.4414 -9.3928 -9.2143 -9.2038 + -8.4243 -8.4160 -8.3913 -8.3694 -7.9872 -7.9259 -7.5125 -7.4917 + -7.3706 -7.3551 -6.8889 -6.8691 -6.5820 -6.5424 -5.9521 -5.9396 + -5.8255 -5.8032 -5.7580 -5.7388 -5.6015 -5.5558 -5.2229 -5.2157 + -4.9879 -4.9648 -4.9066 -4.8853 -4.6800 -4.6700 -4.5714 -4.5581 + -4.4580 -4.4398 -4.3882 -4.3500 -4.3311 -4.2887 -4.0948 -4.0723 + -4.0102 -3.9792 -3.7712 -3.7354 -3.7158 -3.6976 -3.6327 -3.5669 + -3.3868 -3.3657 -3.3278 -3.3089 -3.1592 -3.1407 -3.0413 -3.0147 + -2.8915 -2.8595 -2.6311 -2.5355 -1.6348 -1.6064 -1.3660 -1.3183 + -0.7302 -0.6939 -0.6370 -0.5916 -0.3615 -0.2999 0.0362 0.0960 + 0.1862 0.2366 0.5543 0.6013 0.6259 0.6508 0.8808 0.8936 + 1.0740 1.1142 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5137 -12.5045 -12.4742 -12.4591 -11.6059 -11.5548 -11.4911 -11.4456 + -11.2912 -11.2750 -11.2638 -11.2587 -10.5473 -10.5299 -10.5283 -10.4938 + -9.7964 -9.7905 -9.7774 -9.7731 -9.3973 -9.3802 -9.3311 -9.3257 + -8.2731 -8.2290 -8.1286 -8.0839 -7.5154 -7.5115 -7.5004 -7.4814 + -6.8751 -6.8325 -6.7372 -6.6454 -6.2026 -6.2007 -6.1778 -6.1704 + -5.7508 -5.7381 -5.7131 -5.7016 -5.5302 -5.5234 -5.5079 -5.4927 + -5.0497 -5.0325 -5.0286 -5.0095 -4.8102 -4.8019 -4.7891 -4.7830 + -4.7006 -4.6774 -4.5765 -4.5442 -4.4181 -4.4126 -4.4020 -4.4018 + -4.1903 -4.1717 -4.1534 -4.1309 -3.9072 -3.8941 -3.8680 -3.8593 + -3.7668 -3.7153 -3.4933 -3.3704 -3.0687 -3.0585 -2.9931 -2.9713 + -2.8314 -2.8024 -2.7332 -2.6304 -1.0850 -1.0737 -1.0452 -1.0051 + -0.9349 -0.9089 -0.8762 -0.8271 -0.0048 0.0504 0.0773 0.1058 + 0.3989 0.4677 0.5529 0.6500 1.0504 1.1006 1.1124 1.1217 + 1.1250 1.1254 + + the Fermi energy is -1.0577 ev + +! total energy = -473.90799232 Ry + Harris-Foulkes estimate = -473.90799239 Ry + estimated scf accuracy < 0.00000008 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -3029.97057209 Ry + hartree contribution = 1546.52213341 Ry + xc contribution = -255.84844369 Ry + ewald contribution = 1265.39138290 Ry + smearing contrib. (-TS) = -0.00249285 Ry + + convergence has been achieved in 17 iterations + + negative rho (up, down): 4.134E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00283302 -0.02404822 0.00763696 + atom 2 type 2 force = -0.00283309 0.02404820 0.00763691 + atom 3 type 2 force = 0.00264087 -0.02398915 0.00761857 + atom 4 type 2 force = 0.00264089 0.02398915 0.00761854 + atom 5 type 2 force = 0.00166022 -0.02384750 0.00752832 + atom 6 type 2 force = 0.00166034 0.02384751 0.00752835 + atom 7 type 2 force = -0.00163771 -0.02386076 0.00733406 + atom 8 type 2 force = -0.00163764 0.02386075 0.00733407 + atom 9 type 2 force = 0.00130736 -0.02384430 0.00759029 + atom 10 type 2 force = 0.00130730 0.02384425 0.00759040 + atom 11 type 2 force = -0.00162493 -0.02389426 0.00753865 + atom 12 type 2 force = -0.00162500 0.02389426 0.00753865 + atom 13 type 2 force = -0.00263106 -0.02406328 0.00763949 + atom 14 type 2 force = -0.00263106 0.02406327 0.00763953 + atom 15 type 2 force = 0.00283488 -0.02396940 0.00760538 + atom 16 type 2 force = 0.00283485 0.02396947 0.00760538 + atom 17 type 1 force = 0.00848989 0.00000016 -0.00348251 + atom 18 type 1 force = -0.00801909 0.00000009 -0.00383495 + atom 19 type 1 force = 0.00460725 -0.00000002 -0.00458914 + atom 20 type 1 force = -0.00458336 -0.00000017 -0.00478503 + atom 21 type 1 force = 0.00792080 -0.00000008 -0.00387632 + atom 22 type 1 force = -0.00864225 -0.00000012 -0.00380642 + atom 23 type 1 force = 0.00420230 0.00000005 -0.00528833 + atom 24 type 1 force = -0.00399814 0.00000006 -0.00458268 + atom 25 type 1 force = -0.00002810 -0.00000150 -0.02473459 + atom 26 type 1 force = -0.00023078 0.00000309 -0.03681368 + atom 27 type 1 force = 0.00066928 -0.00000292 -0.02656297 + atom 28 type 1 force = 0.00156405 0.00000159 -0.03637423 + atom 29 type 1 force = 0.00183990 0.00000098 -0.02308387 + atom 30 type 1 force = -0.00086750 -0.00000223 -0.03443127 + atom 31 type 1 force = -0.00137157 0.00000297 -0.02628198 + atom 32 type 1 force = -0.00146732 0.00000079 -0.04225554 + atom 33 type 1 force = 0.00135869 0.01044791 0.06075286 + atom 34 type 1 force = -0.00007389 -0.00923206 0.06263931 + atom 35 type 1 force = 0.00076498 0.01100128 0.03377083 + atom 36 type 1 force = 0.00076588 -0.01100612 0.03377756 + atom 37 type 1 force = 0.00412455 0.00664598 0.03568921 + atom 38 type 1 force = 0.00412906 -0.00664457 0.03569417 + atom 39 type 1 force = -0.00007388 0.00923658 0.06264241 + atom 40 type 1 force = 0.00135949 -0.01045182 0.06075371 + atom 41 type 1 force = -0.05104423 -0.00856363 -0.04069965 + atom 42 type 1 force = -0.03848024 0.00337680 -0.05282808 + atom 43 type 1 force = 0.03807220 0.00152103 -0.05307466 + atom 44 type 1 force = 0.03807040 -0.00152387 -0.05307746 + atom 45 type 1 force = 0.03893060 0.00904635 -0.05310874 + atom 46 type 1 force = 0.03892166 -0.00904497 -0.05311756 + atom 47 type 1 force = -0.03848011 -0.00337548 -0.05282970 + atom 48 type 1 force = -0.05104569 0.00855995 -0.04069888 + atom 49 type 1 force = 0.07043946 0.00000118 0.03763061 + atom 50 type 1 force = -0.06957263 -0.00000416 0.03649471 + atom 51 type 1 force = 0.04708102 -0.00000175 0.01074806 + atom 52 type 1 force = -0.05326419 0.00000177 0.01485571 + atom 53 type 1 force = 0.06613717 0.00000072 0.02990088 + atom 54 type 1 force = -0.06425393 0.00000036 0.02530416 + atom 55 type 1 force = 0.04861430 0.00000209 0.02217096 + atom 56 type 1 force = -0.03199922 0.00000369 0.00040952 + + Total force = 0.295438 Total SCF correction = 0.000322 + + number of scf cycles = 16 + number of bfgs steps = 14 + + energy old = -473.9000697965 Ry + energy new = -473.9079923191 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.1152473865 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624239658 0.374157714 0.172390767 +Si 0.125198521 0.125715953 0.171985117 +Si 0.375094765 0.124690019 0.169353145 +Si 0.375094104 0.375310542 0.169352793 +Si 0.874721511 0.125528681 0.168998284 +Si 0.874721424 0.374471114 0.168998819 +Si 0.125198817 0.374283434 0.171984798 +Si 0.624239408 0.125842889 0.172390288 +Si 0.768046677 0.373985093 0.275161729 +Si 0.266143612 0.125242034 0.273442335 +Si 0.484383928 0.125002707 0.273509160 +Si 0.484383137 0.374997389 0.273510269 +Si -0.015788701 0.125799056 0.273442559 +Si -0.015787352 0.374200413 0.273444115 +Si 0.266143280 0.374758659 0.273443175 +Si 0.768047733 0.126014666 0.275161762 +Si 0.032399819 0.000000231 0.326319810 +Si 0.215447561 0.000000906 0.326219206 +Si 0.048852648 0.249999342 0.322607128 +Si 0.204700953 0.249999888 0.322230582 +Si 0.539002742 0.000000007 0.324111247 +Si 0.713077687 0.000000048 0.325058834 +Si 0.543374901 0.249999762 0.323728026 +Si 0.696553443 0.249999237 0.319692704 + + + + Writing output data file si.save + Check: negative starting charge= -0.004591 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004562 + + negative rho (up, down): 4.130E-03 0.000E+00 + + total cpu time spent up to now is 4699.1 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 12.5 + + negative rho (up, down): 4.112E-03 0.000E+00 + + total cpu time spent up to now is 4737.4 secs + + total energy = -473.91056032 Ry + Harris-Foulkes estimate = -473.91534390 Ry + estimated scf accuracy < 0.00667199 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.79E-06, avg # of iterations = 7.7 + + negative rho (up, down): 4.111E-03 0.000E+00 + + total cpu time spent up to now is 4763.5 secs + + total energy = -473.90135740 Ry + Harris-Foulkes estimate = -473.92782176 Ry + estimated scf accuracy < 0.13446210 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.79E-06, avg # of iterations = 8.2 + + negative rho (up, down): 4.109E-03 0.000E+00 + + total cpu time spent up to now is 4788.6 secs + + total energy = -473.91285604 Ry + Harris-Foulkes estimate = -473.91517601 Ry + estimated scf accuracy < 0.01042406 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.79E-06, avg # of iterations = 6.5 + + negative rho (up, down): 4.107E-03 0.000E+00 + + total cpu time spent up to now is 4807.9 secs + + total energy = -473.91370093 Ry + Harris-Foulkes estimate = -473.91498644 Ry + estimated scf accuracy < 0.00818501 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.79E-06, avg # of iterations = 5.2 + + negative rho (up, down): 4.105E-03 0.000E+00 + + total cpu time spent up to now is 4824.0 secs + + total energy = -473.91424524 Ry + Harris-Foulkes estimate = -473.91445025 Ry + estimated scf accuracy < 0.00064529 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.67E-07, avg # of iterations = 4.0 + + negative rho (up, down): 4.104E-03 0.000E+00 + + total cpu time spent up to now is 4841.4 secs + + total energy = -473.91432151 Ry + Harris-Foulkes estimate = -473.91441326 Ry + estimated scf accuracy < 0.00031798 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.81E-07, avg # of iterations = 3.0 + + negative rho (up, down): 4.104E-03 0.000E+00 + + total cpu time spent up to now is 4857.2 secs + + total energy = -473.91436207 Ry + Harris-Foulkes estimate = -473.91438343 Ry + estimated scf accuracy < 0.00007414 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.21E-08, avg # of iterations = 3.5 + + negative rho (up, down): 4.104E-03 0.000E+00 + + total cpu time spent up to now is 4874.2 secs + + total energy = -473.91436448 Ry + Harris-Foulkes estimate = -473.91438760 Ry + estimated scf accuracy < 0.00012106 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.21E-08, avg # of iterations = 2.2 + + negative rho (up, down): 4.104E-03 0.000E+00 + + total cpu time spent up to now is 4889.2 secs + + total energy = -473.91437530 Ry + Harris-Foulkes estimate = -473.91437666 Ry + estimated scf accuracy < 0.00000344 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.95E-09, avg # of iterations = 4.0 + + negative rho (up, down): 4.104E-03 0.000E+00 + + total cpu time spent up to now is 4908.6 secs + + total energy = -473.91437619 Ry + Harris-Foulkes estimate = -473.91437676 Ry + estimated scf accuracy < 0.00000164 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.29E-10, avg # of iterations = 3.0 + + negative rho (up, down): 4.104E-03 0.000E+00 + + total cpu time spent up to now is 4925.2 secs + + total energy = -473.91437638 Ry + Harris-Foulkes estimate = -473.91437665 Ry + estimated scf accuracy < 0.00000094 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.35E-10, avg # of iterations = 2.8 + + negative rho (up, down): 4.104E-03 0.000E+00 + + total cpu time spent up to now is 4940.4 secs + + total energy = -473.91437649 Ry + Harris-Foulkes estimate = -473.91437656 Ry + estimated scf accuracy < 0.00000026 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.49E-10, avg # of iterations = 2.5 + + negative rho (up, down): 4.104E-03 0.000E+00 + + total cpu time spent up to now is 4955.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1497 -12.7353 -12.5662 -11.9001 -11.4761 -11.4579 -11.3657 -11.2995 + -11.2706 -11.1125 -11.0973 -10.8401 -10.6922 -10.4050 -10.3173 -10.0345 + -9.9251 -9.8707 -9.7861 -9.7526 -9.3928 -9.3358 -9.3229 -9.2448 + -8.6614 -8.3685 -8.3436 -8.2974 -8.2378 -8.1133 -8.0813 -7.9742 + -7.9015 -7.5101 -7.0611 -6.7166 -6.5896 -6.5533 -6.3480 -6.3343 + -6.2392 -6.1202 -5.6264 -5.5684 -5.5279 -5.3013 -5.0893 -5.0406 + -5.0401 -5.0277 -4.7995 -4.5908 -4.5742 -4.4661 -4.4436 -4.4001 + -4.3935 -4.3802 -4.3240 -4.1263 -4.0541 -4.0426 -3.9417 -3.8947 + -3.7875 -3.6828 -3.6800 -3.5924 -3.4847 -3.4740 -3.4244 -3.3337 + -3.2694 -3.2315 -3.2104 -3.1388 -3.0878 -2.8078 -2.6905 -2.6230 + -2.4789 -2.4728 -2.4541 -2.2421 -1.8079 -1.7047 -1.4427 -1.3510 + -1.3074 -1.1608 -0.6890 -0.6528 -0.6241 -0.4971 -0.4742 -0.3665 + -0.2992 -0.2403 -0.2240 0.0261 0.1107 0.1573 0.3439 0.5889 + 0.6923 0.7722 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0175 -12.6068 -12.4300 -12.0222 -11.7739 -11.6502 -11.3788 -11.3308 + -11.3067 -11.1893 -11.0934 -10.9581 -10.6533 -10.5696 -10.3645 -10.2133 + -9.8827 -9.8074 -9.7440 -9.6373 -9.5544 -9.5288 -9.2493 -8.9863 + -8.4944 -8.4685 -8.3949 -8.3773 -8.2855 -7.5585 -7.5518 -7.5044 + -7.3954 -7.2172 -7.0981 -6.8457 -6.5924 -6.4751 -5.9166 -5.8769 + -5.8366 -5.7977 -5.7771 -5.6542 -5.4821 -5.3487 -5.2863 -5.2763 + -5.2176 -5.1948 -5.0269 -4.8829 -4.7341 -4.7198 -4.7032 -4.6299 + -4.6201 -4.5415 -4.3991 -4.3882 -4.1925 -4.1893 -4.1658 -4.0964 + -3.9983 -3.9825 -3.8151 -3.8055 -3.6199 -3.5588 -3.5250 -3.4895 + -3.4351 -3.3833 -3.2820 -3.2534 -3.1891 -3.1550 -3.0766 -3.0422 + -2.8859 -2.7085 -2.3978 -2.1805 -1.7028 -1.5699 -1.3478 -1.2281 + -0.7052 -0.6424 -0.5854 -0.5526 -0.4972 -0.4435 -0.2467 -0.1832 + -0.0344 0.2201 0.2865 0.4875 0.5390 0.6496 0.8071 0.8207 + 0.8772 0.9448 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6578 -12.5978 -12.2466 -12.2143 -12.1073 -11.9090 -11.4923 -11.4035 + -11.0719 -10.9988 -10.9632 -10.9282 -10.8928 -10.8669 -10.5868 -10.4975 + -9.9328 -9.9191 -9.5619 -9.4932 -9.4410 -9.4063 -9.3353 -9.2932 + -8.5139 -8.3494 -7.9824 -7.8909 -7.8447 -7.6579 -7.4981 -7.4100 + -6.7812 -6.6915 -6.6206 -6.5349 -6.4510 -6.4398 -5.9859 -5.9696 + -5.8223 -5.7858 -5.5576 -5.5335 -5.5241 -5.5202 -5.4615 -5.4271 + -5.1593 -5.1199 -5.0928 -5.0886 -5.0752 -5.0237 -4.7903 -4.7466 + -4.7008 -4.6701 -4.6280 -4.6022 -4.5749 -4.5464 -4.4415 -4.4087 + -4.2859 -4.2853 -4.0492 -4.0102 -3.9947 -3.9513 -3.8984 -3.5105 + -3.4696 -3.4164 -3.3701 -3.2847 -3.2704 -3.2062 -3.1952 -3.1099 + -2.9906 -2.7132 -2.2772 -2.2374 -1.1268 -1.0446 -1.0251 -0.9801 + -0.9618 -0.8548 -0.8423 -0.7833 -0.3067 -0.2300 -0.1342 -0.0757 + 0.3160 0.4666 0.5289 0.5925 0.5962 0.6961 0.9019 1.1450 + 1.2221 1.2666 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0332 -13.0187 -12.1237 -12.0729 -11.6871 -11.6731 -11.2687 -11.2626 + -11.1566 -11.1464 -11.0068 -10.9734 -10.2414 -10.2204 -10.1677 -10.1473 + -10.0536 -9.9949 -9.9360 -9.8646 -9.7507 -9.7388 -8.6895 -8.6756 + -8.5823 -8.5672 -8.4168 -8.3770 -8.1939 -8.1826 -8.0587 -7.9905 + -7.8852 -7.8748 -6.7872 -6.7505 -6.5891 -6.5541 -6.3436 -6.3347 + -6.2192 -6.2107 -5.8161 -5.7519 -5.3954 -5.3513 -4.9841 -4.9820 + -4.8929 -4.8336 -4.6720 -4.6498 -4.5553 -4.5231 -4.4564 -4.4225 + -4.3661 -4.3434 -4.3353 -4.3310 -4.0616 -4.0105 -3.7725 -3.7650 + -3.7354 -3.6539 -3.5405 -3.5298 -3.5200 -3.5027 -3.4292 -3.3753 + -3.3598 -3.3390 -3.2121 -3.1707 -2.9695 -2.9325 -2.8186 -2.7809 + -2.6773 -2.5874 -2.4745 -2.4495 -1.7710 -1.7414 -1.4091 -1.3425 + -1.2970 -1.2411 -0.7019 -0.6836 -0.6579 -0.6240 -0.2300 -0.1920 + -0.0199 0.0370 0.1686 0.2471 0.4049 0.4350 0.4478 0.4569 + 0.6590 0.6774 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9010 -12.8871 -12.0052 -11.9737 -11.8775 -11.8544 -11.5765 -11.5636 + -10.9825 -10.9738 -10.9091 -10.8736 -10.8649 -10.8412 -10.1165 -10.1026 + -10.0820 -10.0519 -9.6560 -9.6455 -9.4636 -9.4050 -9.2153 -9.2042 + -8.4299 -8.4225 -8.3911 -8.3680 -8.0506 -7.9800 -7.5056 -7.4843 + -7.3521 -7.3256 -6.8845 -6.8563 -6.5863 -6.5430 -5.9608 -5.9481 + -5.8614 -5.8253 -5.7569 -5.7482 -5.6286 -5.5852 -5.2216 -5.2128 + -4.9796 -4.9606 -4.9075 -4.8895 -4.6835 -4.6706 -4.5657 -4.5517 + -4.4664 -4.4472 -4.4231 -4.3792 -4.3438 -4.2993 -4.0949 -4.0652 + -4.0412 -4.0183 -3.8164 -3.7218 -3.7142 -3.6822 -3.6329 -3.5863 + -3.3834 -3.3608 -3.3209 -3.3075 -3.1437 -3.1214 -3.0112 -2.9826 + -2.8735 -2.8375 -2.6667 -2.5797 -1.6466 -1.6143 -1.3002 -1.2363 + -0.6937 -0.6598 -0.5886 -0.5349 -0.4122 -0.3467 0.0074 0.0835 + 0.1681 0.2232 0.5287 0.5729 0.6392 0.6653 0.8730 0.8850 + 1.0474 1.0782 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5368 -12.5279 -12.4894 -12.4702 -11.6446 -11.5882 -11.5087 -11.4554 + -11.2914 -11.2736 -11.2587 -11.2532 -10.5294 -10.5085 -10.5047 -10.4686 + -9.7951 -9.7913 -9.7741 -9.7700 -9.4054 -9.3843 -9.3287 -9.3208 + -8.3300 -8.2848 -8.1695 -8.1155 -7.5227 -7.5121 -7.4963 -7.4838 + -6.8964 -6.8560 -6.7643 -6.6601 -6.1873 -6.1706 -6.1517 -6.1409 + -5.7430 -5.7272 -5.6980 -5.6875 -5.5461 -5.5372 -5.5260 -5.5078 + -5.0442 -5.0249 -5.0236 -5.0051 -4.8184 -4.8075 -4.7929 -4.7879 + -4.7339 -4.7090 -4.5954 -4.5514 -4.4197 -4.4100 -4.4047 -4.3990 + -4.1959 -4.1757 -4.1569 -4.1341 -3.8840 -3.8699 -3.8412 -3.8284 + -3.8233 -3.7707 -3.5623 -3.4215 -3.0476 -3.0357 -2.9676 -2.9423 + -2.8286 -2.8006 -2.7566 -2.6614 -1.0897 -1.0775 -1.0044 -0.9521 + -0.9169 -0.8763 -0.7853 -0.7299 -0.0303 0.0161 0.0620 0.0782 + 0.3398 0.4067 0.5266 0.6273 1.0191 1.0776 1.1090 1.1195 + 1.1216 1.1296 + + the Fermi energy is -1.0385 ev + +! total energy = -473.91437650 Ry + Harris-Foulkes estimate = -473.91437653 Ry + estimated scf accuracy < 0.00000003 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -3037.42696536 Ry + hartree contribution = 1550.25056044 Ry + xc contribution = -255.88169647 Ry + ewald contribution = 1269.14557554 Ry + smearing contrib. (-TS) = -0.00185066 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 4.104E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00306266 -0.02413501 0.00759281 + atom 2 type 2 force = -0.00306266 0.02413497 0.00759279 + atom 3 type 2 force = 0.00295517 -0.02407379 0.00759776 + atom 4 type 2 force = 0.00295522 0.02407375 0.00759771 + atom 5 type 2 force = 0.00185636 -0.02389002 0.00746732 + atom 6 type 2 force = 0.00185640 0.02389004 0.00746733 + atom 7 type 2 force = -0.00179861 -0.02389424 0.00726183 + atom 8 type 2 force = -0.00179849 0.02389423 0.00726180 + atom 9 type 2 force = 0.00148041 -0.02388422 0.00755552 + atom 10 type 2 force = 0.00148033 0.02388416 0.00755561 + atom 11 type 2 force = -0.00173102 -0.02394803 0.00747694 + atom 12 type 2 force = -0.00173113 0.02394804 0.00747692 + atom 13 type 2 force = -0.00290106 -0.02413755 0.00761698 + atom 14 type 2 force = -0.00290106 0.02413753 0.00761705 + atom 15 type 2 force = 0.00315740 -0.02403787 0.00757599 + atom 16 type 2 force = 0.00315733 0.02403795 0.00757594 + atom 17 type 1 force = 0.00931996 0.00000005 -0.00348400 + atom 18 type 1 force = -0.00885062 0.00000018 -0.00383318 + atom 19 type 1 force = 0.00508139 0.00000003 -0.00504013 + atom 20 type 1 force = -0.00501462 -0.00000035 -0.00527310 + atom 21 type 1 force = 0.00885491 -0.00000006 -0.00391680 + atom 22 type 1 force = -0.00944513 -0.00000014 -0.00382624 + atom 23 type 1 force = 0.00472987 0.00000001 -0.00582318 + atom 24 type 1 force = -0.00439115 -0.00000004 -0.00496465 + atom 25 type 1 force = -0.00011609 -0.00000164 -0.02690483 + atom 26 type 1 force = -0.00026476 0.00000325 -0.03838960 + atom 27 type 1 force = 0.00073669 -0.00000325 -0.02840510 + atom 28 type 1 force = 0.00160357 0.00000150 -0.03828297 + atom 29 type 1 force = 0.00193808 0.00000118 -0.02508061 + atom 30 type 1 force = -0.00066482 -0.00000219 -0.03563952 + atom 31 type 1 force = -0.00159483 0.00000323 -0.02800480 + atom 32 type 1 force = -0.00136166 0.00000083 -0.04441606 + atom 33 type 1 force = 0.00127106 0.01149549 0.06208938 + atom 34 type 1 force = 0.00001649 -0.01056407 0.06425542 + atom 35 type 1 force = 0.00095347 0.01116063 0.03477787 + atom 36 type 1 force = 0.00095485 -0.01116564 0.03478484 + atom 37 type 1 force = 0.00359003 0.00613804 0.03674330 + atom 38 type 1 force = 0.00359461 -0.00613649 0.03674883 + atom 39 type 1 force = 0.00001628 0.01056876 0.06425876 + atom 40 type 1 force = 0.00127180 -0.01149982 0.06209042 + atom 41 type 1 force = -0.05784121 -0.00786273 -0.03466801 + atom 42 type 1 force = -0.04424310 0.00287376 -0.04690063 + atom 43 type 1 force = 0.04366223 0.00067802 -0.04714127 + atom 44 type 1 force = 0.04366042 -0.00068047 -0.04714394 + atom 45 type 1 force = 0.04440710 0.00874554 -0.04751010 + atom 46 type 1 force = 0.04439819 -0.00874485 -0.04751913 + atom 47 type 1 force = -0.04424282 -0.00287268 -0.04690256 + atom 48 type 1 force = -0.05784293 0.00785966 -0.03466672 + atom 49 type 1 force = 0.06675590 0.00000088 0.03212407 + atom 50 type 1 force = -0.06535176 -0.00000373 0.03077670 + atom 51 type 1 force = 0.02975982 -0.00000093 0.00659484 + atom 52 type 1 force = -0.03710026 0.00000167 0.01040823 + atom 53 type 1 force = 0.05797388 0.00000041 0.02373897 + atom 54 type 1 force = -0.05566437 0.00000017 0.01958196 + atom 55 type 1 force = 0.02927258 0.00000223 0.01802953 + atom 56 type 1 force = -0.00974499 0.00000360 -0.00355630 + + Total force = 0.279584 Total SCF correction = 0.000242 + + number of scf cycles = 17 + number of bfgs steps = 15 + + energy old = -473.9079923191 Ry + energy new = -473.9143765016 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.0408483785 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624181280 0.374162590 0.172129378 +Si 0.125212746 0.125711817 0.171690991 +Si 0.375110666 0.124726400 0.169522767 +Si 0.375109920 0.375274084 0.169522485 +Si 0.874774199 0.125598679 0.169246118 +Si 0.874774061 0.374401092 0.169246677 +Si 0.125213012 0.374287614 0.171690701 +Si 0.624180943 0.125838069 0.172128857 +Si 0.767943573 0.373899299 0.274974617 +Si 0.265982549 0.125363449 0.272914994 +Si 0.484556443 0.125058491 0.273006147 +Si 0.484555584 0.374941608 0.273007340 +Si -0.015600748 0.125965429 0.272961324 +Si -0.015599565 0.374034052 0.272962897 +Si 0.265982279 0.374637132 0.272915965 +Si 0.767944716 0.126100447 0.274974568 +Si 0.033252113 0.000000268 0.326820920 +Si 0.214419818 0.000000817 0.326615721 +Si 0.049206886 0.249999224 0.322453072 +Si 0.204188475 0.249999870 0.322245275 +Si 0.540170643 0.000000013 0.324314651 +Si 0.711724076 0.000000109 0.325405517 +Si 0.543940295 0.249999753 0.323789407 +Si 0.696062245 0.249999214 0.318973819 + + + + Writing output data file si.save + Check: negative starting charge= -0.004562 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004571 + + negative rho (up, down): 4.116E-03 0.000E+00 + + total cpu time spent up to now is 4961.6 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 4.7 + + negative rho (up, down): 4.115E-03 0.000E+00 + + total cpu time spent up to now is 4990.1 secs + + total energy = -473.92901356 Ry + Harris-Foulkes estimate = -473.92951839 Ry + estimated scf accuracy < 0.00070489 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.01E-07, avg # of iterations = 6.2 + + negative rho (up, down): 4.115E-03 0.000E+00 + + total cpu time spent up to now is 5014.3 secs + + total energy = -473.92751426 Ry + Harris-Foulkes estimate = -473.93105730 Ry + estimated scf accuracy < 0.02219694 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.01E-07, avg # of iterations = 6.5 + + negative rho (up, down): 4.115E-03 0.000E+00 + + total cpu time spent up to now is 5037.1 secs + + total energy = -473.92903406 Ry + Harris-Foulkes estimate = -473.92971195 Ry + estimated scf accuracy < 0.00433872 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.01E-07, avg # of iterations = 5.5 + + negative rho (up, down): 4.115E-03 0.000E+00 + + total cpu time spent up to now is 5055.4 secs + + total energy = -473.92935722 Ry + Harris-Foulkes estimate = -473.92947665 Ry + estimated scf accuracy < 0.00057676 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.28E-07, avg # of iterations = 2.2 + + negative rho (up, down): 4.115E-03 0.000E+00 + + total cpu time spent up to now is 5070.1 secs + + total energy = -473.92941312 Ry + Harris-Foulkes estimate = -473.92943040 Ry + estimated scf accuracy < 0.00004792 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.72E-08, avg # of iterations = 3.8 + + negative rho (up, down): 4.115E-03 0.000E+00 + + total cpu time spent up to now is 5087.9 secs + + total energy = -473.92941702 Ry + Harris-Foulkes estimate = -473.92943020 Ry + estimated scf accuracy < 0.00004978 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.72E-08, avg # of iterations = 2.2 + + negative rho (up, down): 4.115E-03 0.000E+00 + + total cpu time spent up to now is 5102.9 secs + + total energy = -473.92942235 Ry + Harris-Foulkes estimate = -473.92942676 Ry + estimated scf accuracy < 0.00001803 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.02E-08, avg # of iterations = 3.0 + + negative rho (up, down): 4.115E-03 0.000E+00 + + total cpu time spent up to now is 5118.6 secs + + total energy = -473.92942403 Ry + Harris-Foulkes estimate = -473.92942580 Ry + estimated scf accuracy < 0.00000746 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.24E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.115E-03 0.000E+00 + + total cpu time spent up to now is 5133.3 secs + + total energy = -473.92942489 Ry + Harris-Foulkes estimate = -473.92942506 Ry + estimated scf accuracy < 0.00000041 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.35E-10, avg # of iterations = 4.0 + + negative rho (up, down): 4.116E-03 0.000E+00 + + total cpu time spent up to now is 5152.6 secs + + total energy = -473.92942498 Ry + Harris-Foulkes estimate = -473.92942505 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.05E-10, avg # of iterations = 3.3 + + negative rho (up, down): 4.116E-03 0.000E+00 + + total cpu time spent up to now is 5169.9 secs + + total energy = -473.92942500 Ry + Harris-Foulkes estimate = -473.92942505 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.23E-11, avg # of iterations = 3.0 + + negative rho (up, down): 4.116E-03 0.000E+00 + + total cpu time spent up to now is 5186.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1522 -12.7346 -12.5713 -11.8976 -11.4786 -11.4580 -11.3724 -11.2821 + -11.2699 -11.1198 -11.0712 -10.8378 -10.6929 -10.4060 -10.3140 -10.0499 + -9.9158 -9.8818 -9.7866 -9.7502 -9.3904 -9.3412 -9.3214 -9.2319 + -8.6340 -8.3691 -8.3239 -8.2740 -8.2247 -8.1064 -8.0673 -7.9755 + -7.9047 -7.5153 -7.1129 -6.7152 -6.5868 -6.5514 -6.3449 -6.3323 + -6.2366 -6.1178 -5.6413 -5.5682 -5.5333 -5.3059 -5.1013 -5.0409 + -5.0408 -5.0340 -4.8288 -4.5980 -4.5694 -4.4688 -4.4340 -4.4107 + -4.3971 -4.3789 -4.3239 -4.1154 -4.0746 -4.0310 -3.9408 -3.8897 + -3.7886 -3.6803 -3.6661 -3.5871 -3.4756 -3.4650 -3.4093 -3.3237 + -3.3065 -3.2180 -3.2100 -3.1248 -3.0580 -2.8591 -2.6679 -2.6212 + -2.4767 -2.4672 -2.4510 -2.2550 -1.8156 -1.7133 -1.4372 -1.3517 + -1.2923 -1.1650 -0.6873 -0.6427 -0.6284 -0.5020 -0.4522 -0.3715 + -0.2902 -0.2308 -0.1967 0.0369 0.1191 0.1505 0.3671 0.5913 + 0.6907 0.7919 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0202 -12.6062 -12.4354 -12.0257 -11.7705 -11.6526 -11.3829 -11.3364 + -11.3049 -11.1726 -11.0913 -10.9319 -10.6499 -10.5683 -10.3737 -10.2098 + -9.8629 -9.7973 -9.7500 -9.6362 -9.5499 -9.5359 -9.2599 -8.9641 + -8.4923 -8.4661 -8.4009 -8.3691 -8.2965 -7.5580 -7.5295 -7.5020 + -7.3989 -7.1916 -7.1415 -6.8444 -6.5887 -6.4782 -5.9134 -5.8804 + -5.8345 -5.7951 -5.7762 -5.6681 -5.4813 -5.3522 -5.2834 -5.2757 + -5.2295 -5.1973 -5.0178 -4.8780 -4.7313 -4.7071 -4.6990 -4.6327 + -4.6215 -4.5368 -4.3959 -4.3883 -4.1928 -4.1892 -4.1658 -4.1060 + -3.9882 -3.9850 -3.8359 -3.7816 -3.6218 -3.5812 -3.5189 -3.4832 + -3.4368 -3.3717 -3.2650 -3.2531 -3.1884 -3.1513 -3.0754 -3.0403 + -2.8874 -2.7464 -2.3930 -2.1863 -1.7083 -1.5788 -1.3436 -1.2148 + -0.7161 -0.6388 -0.5926 -0.5333 -0.4811 -0.4386 -0.2453 -0.1690 + -0.0446 0.2255 0.2682 0.4979 0.5627 0.6405 0.8245 0.8303 + 0.8720 0.9450 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6646 -12.5966 -12.2427 -12.2188 -12.1161 -11.9100 -11.4930 -11.3961 + -11.0727 -11.0059 -10.9602 -10.9123 -10.8953 -10.8597 -10.5505 -10.4852 + -9.9292 -9.9156 -9.5721 -9.4764 -9.4330 -9.4131 -9.3368 -9.2920 + -8.5151 -8.3633 -7.9948 -7.8878 -7.8440 -7.6850 -7.4986 -7.4113 + -6.7814 -6.6851 -6.6374 -6.5333 -6.4482 -6.4408 -5.9581 -5.9542 + -5.8088 -5.7788 -5.5508 -5.5295 -5.5161 -5.5142 -5.4588 -5.4237 + -5.1551 -5.1167 -5.0920 -5.0840 -5.0740 -5.0186 -4.7995 -4.7375 + -4.6961 -4.6798 -4.6259 -4.5998 -4.5828 -4.5456 -4.4482 -4.4077 + -4.2823 -4.2821 -4.0447 -4.0057 -3.9885 -3.9503 -3.9038 -3.5258 + -3.5150 -3.4057 -3.3565 -3.2868 -3.2686 -3.2235 -3.1884 -3.1014 + -2.9923 -2.7451 -2.2728 -2.2399 -1.1313 -1.0482 -1.0247 -0.9835 + -0.9536 -0.8695 -0.8346 -0.7685 -0.2855 -0.2208 -0.1304 -0.0651 + 0.3021 0.4546 0.5264 0.5723 0.5947 0.6806 0.9328 1.1576 + 1.2255 1.2712 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0361 -13.0200 -12.1260 -12.0750 -11.6803 -11.6692 -11.2760 -11.2689 + -11.1548 -11.1453 -10.9870 -10.9562 -10.2431 -10.2191 -10.1701 -10.1459 + -10.0536 -9.9962 -9.9476 -9.8695 -9.7506 -9.7344 -8.6804 -8.6680 + -8.5678 -8.5542 -8.3893 -8.3465 -8.1819 -8.1714 -8.0777 -8.0038 + -7.8868 -7.8772 -6.8065 -6.7639 -6.5865 -6.5512 -6.3417 -6.3322 + -6.2172 -6.2090 -5.8312 -5.7638 -5.4033 -5.3569 -4.9830 -4.9800 + -4.9057 -4.8408 -4.6756 -4.6505 -4.5551 -4.5191 -4.4637 -4.4265 + -4.3765 -4.3418 -4.3365 -4.3253 -4.0646 -4.0135 -3.7945 -3.7466 + -3.7217 -3.6629 -3.5394 -3.5239 -3.5196 -3.4922 -3.4186 -3.3687 + -3.3587 -3.3388 -3.1939 -3.1528 -2.9747 -2.9349 -2.8003 -2.7633 + -2.6993 -2.6127 -2.4713 -2.4462 -1.7803 -1.7484 -1.4051 -1.3302 + -1.2995 -1.2396 -0.7011 -0.6857 -0.6468 -0.6203 -0.2183 -0.1811 + -0.0194 0.0453 0.2014 0.2809 0.3994 0.4400 0.4469 0.4639 + 0.6678 0.6867 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9040 -12.8886 -12.0079 -11.9766 -11.8806 -11.8565 -11.5699 -11.5599 + -10.9804 -10.9703 -10.9114 -10.8716 -10.8536 -10.8236 -10.1126 -10.0973 + -10.0801 -10.0505 -9.6557 -9.6458 -9.4631 -9.3989 -9.2128 -9.2017 + -8.4241 -8.4156 -8.3852 -8.3624 -8.0701 -7.9952 -7.5029 -7.4822 + -7.3302 -7.3022 -6.8996 -6.8660 -6.5909 -6.5456 -5.9615 -5.9477 + -5.8670 -5.8264 -5.7561 -5.7478 -5.6334 -5.5891 -5.2216 -5.2113 + -4.9671 -4.9500 -4.9043 -4.8879 -4.6842 -4.6692 -4.5631 -4.5502 + -4.4722 -4.4504 -4.4318 -4.3849 -4.3360 -4.2930 -4.0945 -4.0635 + -4.0467 -4.0246 -3.8421 -3.7255 -3.7043 -3.6715 -3.6243 -3.5818 + -3.3785 -3.3561 -3.3184 -3.3048 -3.1346 -3.1115 -3.0049 -2.9759 + -2.8770 -2.8393 -2.6875 -2.6034 -1.6563 -1.6210 -1.2980 -1.2223 + -0.6993 -0.6622 -0.5877 -0.5223 -0.4146 -0.3432 0.0135 0.0979 + 0.1783 0.2336 0.5315 0.5751 0.6454 0.6713 0.8755 0.8890 + 1.0544 1.0808 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5440 -12.5340 -12.4894 -12.4669 -11.6498 -11.5960 -11.5092 -11.4512 + -11.2884 -11.2741 -11.2520 -11.2443 -10.5084 -10.4985 -10.4829 -10.4628 + -9.7932 -9.7856 -9.7719 -9.7637 -9.4081 -9.3884 -9.3309 -9.3180 + -8.3343 -8.2881 -8.1836 -8.1238 -7.5261 -7.5212 -7.5008 -7.4856 + -6.8947 -6.8542 -6.7795 -6.6713 -6.1790 -6.1528 -6.1445 -6.1216 + -5.7302 -5.7134 -5.6898 -5.6800 -5.5393 -5.5304 -5.5180 -5.5026 + -5.0403 -5.0183 -5.0182 -4.9980 -4.8220 -4.8081 -4.7954 -4.7891 + -4.7423 -4.7182 -4.6128 -4.5617 -4.4169 -4.4072 -4.4022 -4.3971 + -4.1934 -4.1720 -4.1547 -4.1326 -3.8765 -3.8619 -3.8336 -3.8310 + -3.8194 -3.7773 -3.5906 -3.4375 -3.0411 -3.0283 -2.9599 -2.9338 + -2.8345 -2.8070 -2.7746 -2.6805 -1.0938 -1.0803 -1.0077 -0.9504 + -0.9283 -0.8775 -0.7812 -0.7120 -0.0211 0.0186 0.0770 0.0891 + 0.3425 0.4093 0.5175 0.6210 1.0149 1.0755 1.1085 1.1190 + 1.1204 1.1333 + + the Fermi energy is -1.0406 ev + +! total energy = -473.92942500 Ry + Harris-Foulkes estimate = -473.92942503 Ry + estimated scf accuracy < 0.00000003 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -3038.71085682 Ry + hartree contribution = 1550.90045903 Ry + xc contribution = -255.88736560 Ry + ewald contribution = 1269.77014471 Ry + smearing contrib. (-TS) = -0.00180631 Ry + + convergence has been achieved in 12 iterations + + negative rho (up, down): 4.116E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00313216 -0.02412909 0.00759111 + atom 2 type 2 force = -0.00313220 0.02412908 0.00759107 + atom 3 type 2 force = 0.00300005 -0.02406613 0.00759426 + atom 4 type 2 force = 0.00300007 0.02406611 0.00759423 + atom 5 type 2 force = 0.00192886 -0.02388318 0.00746328 + atom 6 type 2 force = 0.00192898 0.02388315 0.00746331 + atom 7 type 2 force = -0.00190819 -0.02388838 0.00724082 + atom 8 type 2 force = -0.00190809 0.02388835 0.00724080 + atom 9 type 2 force = 0.00156254 -0.02387145 0.00755193 + atom 10 type 2 force = 0.00156248 0.02387138 0.00755200 + atom 11 type 2 force = -0.00181517 -0.02394516 0.00747165 + atom 12 type 2 force = -0.00181530 0.02394515 0.00747166 + atom 13 type 2 force = -0.00295930 -0.02413942 0.00762219 + atom 14 type 2 force = -0.00295936 0.02413940 0.00762225 + atom 15 type 2 force = 0.00321971 -0.02402978 0.00758847 + atom 16 type 2 force = 0.00321966 0.02402982 0.00758845 + atom 17 type 1 force = 0.00946187 0.00000004 -0.00351111 + atom 18 type 1 force = -0.00899390 0.00000017 -0.00389354 + atom 19 type 1 force = 0.00532026 -0.00000004 -0.00506226 + atom 20 type 1 force = -0.00524710 -0.00000013 -0.00530424 + atom 21 type 1 force = 0.00897986 -0.00000015 -0.00395384 + atom 22 type 1 force = -0.00962133 -0.00000009 -0.00382371 + atom 23 type 1 force = 0.00499263 0.00000008 -0.00587188 + atom 24 type 1 force = -0.00468371 0.00000000 -0.00496316 + atom 25 type 1 force = -0.00017300 -0.00000148 -0.02815989 + atom 26 type 1 force = -0.00035558 0.00000265 -0.03781613 + atom 27 type 1 force = 0.00074871 -0.00000285 -0.02966587 + atom 28 type 1 force = 0.00163854 0.00000147 -0.03801784 + atom 29 type 1 force = 0.00211410 0.00000136 -0.02614738 + atom 30 type 1 force = -0.00062661 -0.00000250 -0.03452106 + atom 31 type 1 force = -0.00159106 0.00000363 -0.02927931 + atom 32 type 1 force = -0.00148943 0.00000066 -0.04389355 + atom 33 type 1 force = 0.00133345 0.01127888 0.06258456 + atom 34 type 1 force = -0.00000042 -0.01057346 0.06497809 + atom 35 type 1 force = 0.00103080 0.01054739 0.03197114 + atom 36 type 1 force = 0.00103263 -0.01055161 0.03197765 + atom 37 type 1 force = 0.00287892 0.00533743 0.03386218 + atom 38 type 1 force = 0.00288314 -0.00533565 0.03386774 + atom 39 type 1 force = -0.00000061 0.01057783 0.06498136 + atom 40 type 1 force = 0.00133434 -0.01128378 0.06258567 + atom 41 type 1 force = -0.06096181 -0.00457522 -0.03188051 + atom 42 type 1 force = -0.04867805 0.00006293 -0.04258766 + atom 43 type 1 force = 0.04804759 -0.00105296 -0.04300983 + atom 44 type 1 force = 0.04804570 0.00105036 -0.04301280 + atom 45 type 1 force = 0.04832628 0.00504418 -0.04371526 + atom 46 type 1 force = 0.04831844 -0.00504402 -0.04372345 + atom 47 type 1 force = -0.04867752 -0.00006188 -0.04258993 + atom 48 type 1 force = -0.06096395 0.00457230 -0.03187881 + atom 49 type 1 force = 0.06242021 0.00000001 0.02861733 + atom 50 type 1 force = -0.06053337 -0.00000325 0.02677080 + atom 51 type 1 force = 0.02595520 0.00000061 0.00553641 + atom 52 type 1 force = -0.03231949 0.00000117 0.00898452 + atom 53 type 1 force = 0.05157357 0.00000044 0.02017292 + atom 54 type 1 force = -0.04915738 -0.00000012 0.01661525 + atom 55 type 1 force = 0.02277509 0.00000224 0.01708124 + atom 56 type 1 force = -0.00492957 0.00000354 -0.00455134 + + Total force = 0.271430 Total SCF correction = 0.000230 + + number of scf cycles = 18 + number of bfgs steps = 16 + + energy old = -473.9143765016 Ry + energy new = -473.9294250038 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.0449332164 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624117320 0.374168546 0.171879111 +Si 0.125227800 0.125705106 0.171405294 +Si 0.375132550 0.124766195 0.169827163 +Si 0.375131709 0.375234191 0.169826973 +Si 0.874839765 0.125668672 0.169667373 +Si 0.874839544 0.374331074 0.169667953 +Si 0.125228020 0.374294391 0.171405051 +Si 0.624116872 0.125832166 0.171878542 +Si 0.767393524 0.373895992 0.274499410 +Si 0.265337251 0.125447118 0.272037575 +Si 0.485208431 0.125090879 0.272156437 +Si 0.485207491 0.374909217 0.272157716 +Si -0.014938406 0.126072342 0.272137003 +Si -0.014937459 0.373927155 0.272138590 +Si 0.265337082 0.374553290 0.272038710 +Si 0.767394757 0.126103739 0.274499249 +Si 0.033753926 0.000000292 0.328067006 +Si 0.213723320 0.000000684 0.327702828 +Si 0.048829691 0.249999112 0.322896662 +Si 0.204304220 0.249999834 0.322932257 +Si 0.540986401 0.000000027 0.325184757 +Si 0.710620191 0.000000187 0.326475053 +Si 0.543898098 0.249999745 0.324522431 +Si 0.696285499 0.249999198 0.318669925 + + + + Writing output data file si.save + Check: negative starting charge= -0.004571 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004590 + + negative rho (up, down): 4.149E-03 0.000E+00 + + total cpu time spent up to now is 5191.9 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + negative rho (up, down): 4.145E-03 0.000E+00 + + total cpu time spent up to now is 5221.9 secs + + total energy = -473.95098089 Ry + Harris-Foulkes estimate = -473.95131853 Ry + estimated scf accuracy < 0.00058151 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.30E-07, avg # of iterations = 6.2 + + negative rho (up, down): 4.144E-03 0.000E+00 + + total cpu time spent up to now is 5244.2 secs + + total energy = -473.95039370 Ry + Harris-Foulkes estimate = -473.95167661 Ry + estimated scf accuracy < 0.00535742 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.30E-07, avg # of iterations = 7.2 + + negative rho (up, down): 4.143E-03 0.000E+00 + + total cpu time spent up to now is 5266.6 secs + + total energy = -473.95075308 Ry + Harris-Foulkes estimate = -473.95157863 Ry + estimated scf accuracy < 0.00610756 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.30E-07, avg # of iterations = 6.3 + + negative rho (up, down): 4.143E-03 0.000E+00 + + total cpu time spent up to now is 5286.1 secs + + total energy = -473.95108738 Ry + Harris-Foulkes estimate = -473.95129515 Ry + estimated scf accuracy < 0.00097219 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.30E-07, avg # of iterations = 3.2 + + negative rho (up, down): 4.143E-03 0.000E+00 + + total cpu time spent up to now is 5302.3 secs + + total energy = -473.95117934 Ry + Harris-Foulkes estimate = -473.95122193 Ry + estimated scf accuracy < 0.00015095 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.58E-08, avg # of iterations = 3.2 + + negative rho (up, down): 4.142E-03 0.000E+00 + + total cpu time spent up to now is 5318.2 secs + + total energy = -473.95119605 Ry + Harris-Foulkes estimate = -473.95120952 Ry + estimated scf accuracy < 0.00004604 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.62E-08, avg # of iterations = 3.0 + + negative rho (up, down): 4.142E-03 0.000E+00 + + total cpu time spent up to now is 5334.7 secs + + total energy = -473.95120217 Ry + Harris-Foulkes estimate = -473.95120820 Ry + estimated scf accuracy < 0.00002331 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.32E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.142E-03 0.000E+00 + + total cpu time spent up to now is 5349.6 secs + + total energy = -473.95120459 Ry + Harris-Foulkes estimate = -473.95120579 Ry + estimated scf accuracy < 0.00000346 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.97E-09, avg # of iterations = 4.0 + + negative rho (up, down): 4.142E-03 0.000E+00 + + total cpu time spent up to now is 5367.5 secs + + total energy = -473.95120501 Ry + Harris-Foulkes estimate = -473.95120578 Ry + estimated scf accuracy < 0.00000342 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.94E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.142E-03 0.000E+00 + + total cpu time spent up to now is 5382.3 secs + + total energy = -473.95120534 Ry + Harris-Foulkes estimate = -473.95120553 Ry + estimated scf accuracy < 0.00000070 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.98E-10, avg # of iterations = 3.0 + + negative rho (up, down): 4.142E-03 0.000E+00 + + total cpu time spent up to now is 5398.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1493 -12.7278 -12.5712 -11.8874 -11.4777 -11.4539 -11.3753 -11.2689 + -11.2621 -11.1190 -11.0505 -10.8328 -10.6919 -10.4155 -10.3113 -10.0429 + -9.9058 -9.8753 -9.7814 -9.7478 -9.3886 -9.3465 -9.3176 -9.2254 + -8.6093 -8.3660 -8.2937 -8.2457 -8.2060 -8.0993 -8.0531 -7.9774 + -7.9071 -7.5149 -7.1520 -6.7240 -6.5933 -6.5536 -6.3431 -6.3298 + -6.2350 -6.1164 -5.6322 -5.5760 -5.5203 -5.2988 -5.0991 -5.0590 + -5.0359 -5.0264 -4.8609 -4.6008 -4.5498 -4.4700 -4.4209 -4.4186 + -4.4124 -4.3780 -4.3225 -4.0981 -4.0684 -4.0165 -3.9319 -3.8983 + -3.7881 -3.6870 -3.6458 -3.5840 -3.4709 -3.4660 -3.4044 -3.3216 + -3.3198 -3.2111 -3.2031 -3.1193 -3.0255 -2.9072 -2.6427 -2.6194 + -2.4756 -2.4633 -2.4494 -2.2823 -1.8237 -1.7198 -1.4563 -1.3515 + -1.3001 -1.1659 -0.7091 -0.6387 -0.6209 -0.4875 -0.4109 -0.3619 + -0.2608 -0.2320 -0.1532 0.0451 0.1156 0.1566 0.3941 0.6044 + 0.6779 0.7995 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0175 -12.5997 -12.4356 -12.0243 -11.7602 -11.6486 -11.3838 -11.3374 + -11.3009 -11.1541 -11.0862 -10.9111 -10.6433 -10.5650 -10.3714 -10.2070 + -9.8488 -9.7864 -9.7532 -9.6367 -9.5463 -9.5371 -9.2628 -8.9421 + -8.4867 -8.4603 -8.3933 -8.3583 -8.2990 -7.5567 -7.5105 -7.4928 + -7.3965 -7.1799 -7.1651 -6.8525 -6.5846 -6.4916 -5.9086 -5.8660 + -5.8332 -5.7914 -5.7752 -5.6660 -5.4892 -5.3513 -5.2830 -5.2663 + -5.2355 -5.2101 -5.0024 -4.8597 -4.7280 -4.6933 -4.6890 -4.6324 + -4.6183 -4.5305 -4.3955 -4.3795 -4.2024 -4.1918 -4.1613 -4.0943 + -3.9846 -3.9792 -3.8470 -3.7543 -3.6273 -3.6007 -3.5143 -3.4793 + -3.4354 -3.3688 -3.2521 -3.2497 -3.1852 -3.1455 -3.0793 -3.0423 + -2.8934 -2.7831 -2.3918 -2.2017 -1.7145 -1.5877 -1.3617 -1.2179 + -0.7387 -0.6614 -0.6068 -0.5171 -0.4612 -0.4126 -0.2171 -0.1612 + -0.0399 0.2361 0.2644 0.5038 0.6023 0.6404 0.8403 0.8451 + 0.8817 0.9554 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6657 -12.5910 -12.2321 -12.2178 -12.1175 -11.9101 -11.4858 -11.3846 + -11.0691 -11.0050 -10.9566 -10.9002 -10.8856 -10.8521 -10.5152 -10.4829 + -9.9262 -9.9130 -9.5753 -9.4566 -9.4270 -9.4207 -9.3391 -9.2932 + -8.4986 -8.3641 -7.9880 -7.8789 -7.8418 -7.7146 -7.5035 -7.4163 + -6.7763 -6.6598 -6.6484 -6.5440 -6.4473 -6.4473 -5.9407 -5.9284 + -5.7941 -5.7731 -5.5363 -5.5198 -5.5010 -5.4997 -5.4559 -5.4189 + -5.1511 -5.1099 -5.0912 -5.0810 -5.0699 -5.0094 -4.8043 -4.7296 + -4.6995 -4.6849 -4.6252 -4.5998 -4.5862 -4.5443 -4.4497 -4.4029 + -4.2747 -4.2741 -4.0448 -4.0092 -3.9760 -3.9394 -3.8877 -3.5406 + -3.5333 -3.4046 -3.3515 -3.2955 -3.2722 -3.2353 -3.1858 -3.0984 + -2.9968 -2.7784 -2.2734 -2.2494 -1.1350 -1.0534 -1.0419 -1.0036 + -0.9518 -0.8934 -0.8469 -0.7712 -0.2700 -0.1863 -0.0986 -0.0677 + 0.3100 0.4615 0.5237 0.5616 0.6050 0.6744 0.9665 1.1681 + 1.2240 1.2707 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0335 -13.0160 -12.1209 -12.0701 -11.6706 -11.6642 -11.2774 -11.2713 + -11.1514 -11.1423 -10.9666 -10.9417 -10.2381 -10.2130 -10.1693 -10.1423 + -10.0581 -10.0033 -9.9447 -9.8584 -9.7517 -9.7265 -8.6712 -8.6605 + -8.5536 -8.5424 -8.3635 -8.3214 -8.1652 -8.1563 -8.0805 -8.0028 + -7.8875 -7.8775 -6.8345 -6.7867 -6.5871 -6.5509 -6.3406 -6.3295 + -6.2154 -6.2071 -5.8343 -5.7614 -5.3988 -5.3476 -4.9826 -4.9786 + -4.9053 -4.8362 -4.6728 -4.6440 -4.5679 -4.5273 -4.4769 -4.4383 + -4.3840 -4.3462 -4.3248 -4.3144 -4.0507 -3.9973 -3.8045 -3.7234 + -3.7020 -3.6608 -3.5453 -3.5342 -3.5138 -3.4844 -3.4159 -3.3698 + -3.3565 -3.3357 -3.1787 -3.1390 -2.9902 -2.9460 -2.7803 -2.7475 + -2.7201 -2.6345 -2.4685 -2.4444 -1.7904 -1.7554 -1.4242 -1.3399 + -1.3019 -1.2353 -0.7217 -0.6700 -0.6544 -0.5972 -0.1924 -0.1585 + -0.0063 0.0656 0.2442 0.3193 0.3906 0.4412 0.4482 0.4757 + 0.6685 0.6905 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9016 -12.8849 -12.0029 -11.9717 -11.8803 -11.8545 -11.5604 -11.5548 + -10.9751 -10.9644 -10.9091 -10.8704 -10.8362 -10.8077 -10.1054 -10.0891 + -10.0777 -10.0489 -9.6557 -9.6477 -9.4575 -9.3867 -9.2100 -9.1987 + -8.4143 -8.4040 -8.3767 -8.3545 -8.0744 -7.9954 -7.4990 -7.4784 + -7.3072 -7.2812 -6.9234 -6.8854 -6.5954 -6.5481 -5.9587 -5.9429 + -5.8644 -5.8187 -5.7549 -5.7464 -5.6321 -5.5847 -5.2219 -5.2104 + -4.9525 -4.9338 -4.9000 -4.8857 -4.6845 -4.6681 -4.5614 -4.5499 + -4.4788 -4.4543 -4.4247 -4.3769 -4.3235 -4.2822 -4.0921 -4.0632 + -4.0474 -4.0217 -3.8626 -3.7321 -3.6934 -3.6627 -3.6119 -3.5730 + -3.3722 -3.3510 -3.3165 -3.3007 -3.1277 -3.1042 -3.0056 -2.9767 + -2.8894 -2.8491 -2.7076 -2.6238 -1.6670 -1.6287 -1.3174 -1.2301 + -0.7181 -0.6748 -0.6077 -0.5251 -0.4002 -0.3201 0.0395 0.1282 + 0.2006 0.2540 0.5431 0.5894 0.6487 0.6749 0.8785 0.8947 + 1.0744 1.1011 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5459 -12.5337 -12.4843 -12.4591 -11.6453 -11.5957 -11.5058 -11.4438 + -11.2822 -11.2731 -11.2436 -11.2326 -10.4891 -10.4858 -10.4614 -10.4606 + -9.7906 -9.7773 -9.7694 -9.7557 -9.4090 -9.3923 -9.3356 -9.3162 + -8.3222 -8.2740 -8.1882 -8.1226 -7.5346 -7.5295 -7.5095 -7.4879 + -6.8858 -6.8442 -6.7904 -6.6797 -6.1746 -6.1399 -6.1395 -6.1077 + -5.7145 -5.6974 -5.6824 -5.6731 -5.5253 -5.5165 -5.5002 -5.4906 + -5.0358 -5.0124 -5.0093 -4.9893 -4.8234 -4.8073 -4.7970 -4.7894 + -4.7444 -4.7210 -4.6312 -4.5738 -4.4127 -4.4045 -4.3978 -4.3948 + -4.1876 -4.1642 -4.1499 -4.1287 -3.8730 -3.8566 -3.8302 -3.8242 + -3.8160 -3.7703 -3.6089 -3.4418 -3.0399 -3.0255 -2.9572 -2.9311 + -2.8451 -2.8171 -2.7949 -2.6998 -1.0996 -1.0844 -1.0272 -0.9674 + -0.9507 -0.8916 -0.8042 -0.7149 0.0061 0.0378 0.1100 0.1192 + 0.3625 0.4300 0.5122 0.6213 1.0202 1.0815 1.1084 1.1183 + 1.1185 1.1373 + + the Fermi energy is -1.0520 ev + +! total energy = -473.95120540 Ry + Harris-Foulkes estimate = -473.95120548 Ry + estimated scf accuracy < 0.00000009 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -3038.08788950 Ry + hartree contribution = 1550.60191440 Ry + xc contribution = -255.88552086 Ry + ewald contribution = 1269.42226709 Ry + smearing contrib. (-TS) = -0.00197652 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 4.142E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00316442 -0.02409387 0.00760268 + atom 2 type 2 force = -0.00316439 0.02409382 0.00760260 + atom 3 type 2 force = 0.00297470 -0.02402953 0.00759622 + atom 4 type 2 force = 0.00297475 0.02402950 0.00759609 + atom 5 type 2 force = 0.00198564 -0.02386065 0.00747733 + atom 6 type 2 force = 0.00198572 0.02386065 0.00747741 + atom 7 type 2 force = -0.00202052 -0.02387059 0.00723111 + atom 8 type 2 force = -0.00202047 0.02387064 0.00723110 + atom 9 type 2 force = 0.00164214 -0.02384177 0.00755930 + atom 10 type 2 force = 0.00164207 0.02384167 0.00755925 + atom 11 type 2 force = -0.00191307 -0.02392430 0.00748612 + atom 12 type 2 force = -0.00191311 0.02392423 0.00748611 + atom 13 type 2 force = -0.00295560 -0.02412148 0.00763695 + atom 14 type 2 force = -0.00295565 0.02412142 0.00763707 + atom 15 type 2 force = 0.00321927 -0.02399689 0.00761429 + atom 16 type 2 force = 0.00321926 0.02399693 0.00761417 + atom 17 type 1 force = 0.00944868 0.00000016 -0.00354985 + atom 18 type 1 force = -0.00897509 0.00000023 -0.00399300 + atom 19 type 1 force = 0.00555615 -0.00000022 -0.00497719 + atom 20 type 1 force = -0.00547354 -0.00000012 -0.00523169 + atom 21 type 1 force = 0.00890799 -0.00000014 -0.00400097 + atom 22 type 1 force = -0.00965582 -0.00000010 -0.00381936 + atom 23 type 1 force = 0.00525579 0.00000019 -0.00580892 + atom 24 type 1 force = -0.00501726 -0.00000009 -0.00486002 + atom 25 type 1 force = -0.00022673 -0.00000129 -0.02922678 + atom 26 type 1 force = -0.00044969 0.00000209 -0.03674412 + atom 27 type 1 force = 0.00076693 -0.00000281 -0.03093159 + atom 28 type 1 force = 0.00171710 0.00000121 -0.03718121 + atom 29 type 1 force = 0.00236201 0.00000158 -0.02699561 + atom 30 type 1 force = -0.00065124 -0.00000285 -0.03276306 + atom 31 type 1 force = -0.00152395 0.00000403 -0.03066367 + atom 32 type 1 force = -0.00175414 0.00000075 -0.04258506 + atom 33 type 1 force = 0.00154466 0.01072368 0.06276316 + atom 34 type 1 force = -0.00006344 -0.01025071 0.06540500 + atom 35 type 1 force = 0.00103686 0.00968153 0.02871581 + atom 36 type 1 force = 0.00103901 -0.00968492 0.02872166 + atom 37 type 1 force = 0.00217920 0.00438742 0.03022657 + atom 38 type 1 force = 0.00218349 -0.00438566 0.03023180 + atom 39 type 1 force = -0.00006392 0.01025452 0.06540842 + atom 40 type 1 force = 0.00154586 -0.01072901 0.06276396 + atom 41 type 1 force = -0.06295324 -0.00084954 -0.02992126 + atom 42 type 1 force = -0.05247086 -0.00300075 -0.03858771 + atom 43 type 1 force = 0.05190424 -0.00266606 -0.03921633 + atom 44 type 1 force = 0.05190249 0.00266363 -0.03921912 + atom 45 type 1 force = 0.05167782 0.00078488 -0.04028530 + atom 46 type 1 force = 0.05167105 -0.00078563 -0.04029236 + atom 47 type 1 force = -0.05246980 0.00300196 -0.03858968 + atom 48 type 1 force = -0.06295613 0.00084708 -0.02991944 + atom 49 type 1 force = 0.05791914 -0.00000074 0.02557901 + atom 50 type 1 force = -0.05569569 -0.00000238 0.02293889 + atom 51 type 1 force = 0.02674244 0.00000233 0.00502545 + atom 52 type 1 force = -0.03160659 0.00000038 0.00812296 + atom 53 type 1 force = 0.04571880 0.00000032 0.01701758 + atom 54 type 1 force = -0.04332691 -0.00000046 0.01420564 + atom 55 type 1 force = 0.02080416 0.00000233 0.01684010 + atom 56 type 1 force = -0.00608615 0.00000338 -0.00501049 + + Total force = 0.265634 Total SCF correction = 0.000370 + + number of scf cycles = 19 + number of bfgs steps = 17 + + energy old = -473.9294250038 Ry + energy new = -473.9512053971 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.0673998245 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624031897 0.374159876 0.171554458 +Si 0.125247584 0.125706215 0.171035343 +Si 0.375166262 0.124801185 0.170244843 +Si 0.375165285 0.375199072 0.170244779 +Si 0.874924548 0.125743701 0.170256205 +Si 0.874924205 0.374256007 0.170256803 +Si 0.125247717 0.374293369 0.171035184 +Si 0.624031289 0.125840899 0.171553803 +Si 0.766352920 0.374030578 0.273680426 +Si 0.264091075 0.125468568 0.270668406 +Si 0.486465322 0.125088446 0.270822631 +Si 0.486464265 0.374911651 0.270824048 +Si -0.013682469 0.126082897 0.270832141 +Si -0.013681869 0.373916596 0.270833779 +Si 0.264091086 0.374531572 0.270669810 +Si 0.766354259 0.125969148 0.273680088 +Si 0.034241723 0.000000304 0.330161464 +Si 0.212951276 0.000000498 0.329517223 +Si 0.048095530 0.249998998 0.323825327 +Si 0.204662674 0.249999749 0.324239152 +Si 0.541902714 0.000000047 0.326695163 +Si 0.709238069 0.000000297 0.328320396 +Si 0.543625786 0.249999737 0.325916115 +Si 0.696759315 0.249999177 0.318433735 + + + + Writing output data file si.save + Check: negative starting charge= -0.004590 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004618 + + negative rho (up, down): 4.201E-03 0.000E+00 + + total cpu time spent up to now is 5404.6 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 6.2 + + negative rho (up, down): 4.185E-03 0.000E+00 + + total cpu time spent up to now is 5437.4 secs + + total energy = -473.98391717 Ry + Harris-Foulkes estimate = -473.98482894 Ry + estimated scf accuracy < 0.00156328 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.88E-07, avg # of iterations = 7.0 + + negative rho (up, down): 4.184E-03 0.000E+00 + + total cpu time spent up to now is 5462.2 secs + + total energy = -473.98214460 Ry + Harris-Foulkes estimate = -473.98618028 Ry + estimated scf accuracy < 0.01843679 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.88E-07, avg # of iterations = 8.0 + + negative rho (up, down): 4.183E-03 0.000E+00 + + total cpu time spent up to now is 5486.8 secs + + total energy = -473.98325780 Ry + Harris-Foulkes estimate = -473.98559775 Ry + estimated scf accuracy < 0.01907603 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.88E-07, avg # of iterations = 8.3 + + negative rho (up, down): 4.182E-03 0.000E+00 + + total cpu time spent up to now is 5508.5 secs + + total energy = -473.98427523 Ry + Harris-Foulkes estimate = -473.98474380 Ry + estimated scf accuracy < 0.00237772 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.88E-07, avg # of iterations = 3.0 + + negative rho (up, down): 4.181E-03 0.000E+00 + + total cpu time spent up to now is 5524.5 secs + + total energy = -473.98446965 Ry + Harris-Foulkes estimate = -473.98459986 Ry + estimated scf accuracy < 0.00047847 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.72E-07, avg # of iterations = 3.0 + + negative rho (up, down): 4.181E-03 0.000E+00 + + total cpu time spent up to now is 5540.8 secs + + total energy = -473.98450498 Ry + Harris-Foulkes estimate = -473.98457524 Ry + estimated scf accuracy < 0.00029790 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.69E-07, avg # of iterations = 2.3 + + negative rho (up, down): 4.180E-03 0.000E+00 + + total cpu time spent up to now is 5556.0 secs + + total energy = -473.98453875 Ry + Harris-Foulkes estimate = -473.98455231 Ry + estimated scf accuracy < 0.00005036 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.86E-08, avg # of iterations = 3.0 + + negative rho (up, down): 4.180E-03 0.000E+00 + + total cpu time spent up to now is 5572.3 secs + + total energy = -473.98454481 Ry + Harris-Foulkes estimate = -473.98454929 Ry + estimated scf accuracy < 0.00001348 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.66E-09, avg # of iterations = 2.8 + + negative rho (up, down): 4.180E-03 0.000E+00 + + total cpu time spent up to now is 5588.1 secs + + total energy = -473.98454680 Ry + Harris-Foulkes estimate = -473.98454794 Ry + estimated scf accuracy < 0.00000405 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.30E-09, avg # of iterations = 2.3 + + negative rho (up, down): 4.180E-03 0.000E+00 + + total cpu time spent up to now is 5603.2 secs + + total energy = -473.98454730 Ry + Harris-Foulkes estimate = -473.98454771 Ry + estimated scf accuracy < 0.00000132 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.52E-10, avg # of iterations = 2.5 + + negative rho (up, down): 4.180E-03 0.000E+00 + + total cpu time spent up to now is 5618.6 secs + + total energy = -473.98454748 Ry + Harris-Foulkes estimate = -473.98454760 Ry + estimated scf accuracy < 0.00000035 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.98E-10, avg # of iterations = 3.0 + + negative rho (up, down): 4.180E-03 0.000E+00 + + total cpu time spent up to now is 5635.5 secs + + total energy = -473.98454750 Ry + Harris-Foulkes estimate = -473.98454760 Ry + estimated scf accuracy < 0.00000041 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.98E-10, avg # of iterations = 2.8 + + negative rho (up, down): 4.180E-03 0.000E+00 + + total cpu time spent up to now is 5650.9 secs + + total energy = -473.98454753 Ry + Harris-Foulkes estimate = -473.98454758 Ry + estimated scf accuracy < 0.00000036 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.98E-10, avg # of iterations = 1.0 + + negative rho (up, down): 4.180E-03 0.000E+00 + + total cpu time spent up to now is 5664.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1422 -12.7131 -12.5716 -11.8712 -11.4744 -11.4463 -11.3734 -11.2655 + -11.2337 -11.1068 -11.0228 -10.8252 -10.6906 -10.4366 -10.3080 -10.0266 + -9.8913 -9.8667 -9.7724 -9.7401 -9.3867 -9.3560 -9.3120 -9.2182 + -8.5739 -8.3475 -8.2497 -8.2067 -8.1766 -8.0881 -8.0323 -7.9811 + -7.9107 -7.5054 -7.1987 -6.7459 -6.6112 -6.5555 -6.3411 -6.3254 + -6.2336 -6.1149 -5.6081 -5.5930 -5.4906 -5.2838 -5.0909 -5.0850 + -5.0356 -4.9947 -4.9030 -4.6035 -4.5164 -4.4657 -4.4418 -4.4286 + -4.3960 -4.3777 -4.3243 -4.0714 -4.0440 -3.9979 -3.9350 -3.9086 + -3.7783 -3.7015 -3.6189 -3.5809 -3.4768 -3.4712 -3.4067 -3.3214 + -3.3210 -3.2020 -3.1900 -3.1150 -2.9742 -2.9667 -2.6173 -2.6049 + -2.4741 -2.4590 -2.4466 -2.3272 -1.8378 -1.7296 -1.4950 -1.3559 + -1.3212 -1.1694 -0.7536 -0.6502 -0.5878 -0.4641 -0.3412 -0.3401 + -0.2365 -0.2082 -0.0857 0.0528 0.1085 0.1782 0.4347 0.6211 + 0.6560 0.7963 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0108 -12.5851 -12.4362 -12.0191 -11.7439 -11.6364 -11.3850 -11.3360 + -11.2957 -11.1263 -11.0772 -10.8836 -10.6302 -10.5608 -10.3636 -10.2036 + -9.8301 -9.7706 -9.7569 -9.6391 -9.5416 -9.5381 -9.2668 -8.9103 + -8.4778 -8.4512 -8.3750 -8.3411 -8.2956 -7.5469 -7.4855 -7.4775 + -7.3920 -7.2268 -7.1279 -6.8725 -6.5805 -6.5144 -5.9007 -5.8374 + -5.8321 -5.7864 -5.7726 -5.6536 -5.5066 -5.3514 -5.2844 -5.2465 + -5.2376 -5.2272 -4.9789 -4.8273 -4.7277 -4.6866 -4.6696 -4.6271 + -4.6045 -4.5219 -4.3929 -4.3662 -4.2173 -4.1976 -4.1497 -4.0694 + -3.9837 -3.9693 -3.8486 -3.7170 -3.6370 -3.6224 -3.5071 -3.4739 + -3.4303 -3.3746 -3.2452 -3.2291 -3.1824 -3.1361 -3.0883 -3.0447 + -2.9062 -2.8282 -2.3923 -2.2273 -1.7270 -1.6026 -1.3984 -1.2304 + -0.7806 -0.7056 -0.6354 -0.5064 -0.4226 -0.3666 -0.1694 -0.1421 + -0.0237 0.2516 0.2702 0.5087 0.6249 0.6882 0.8595 0.8681 + 0.9045 0.9646 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6625 -12.5817 -12.2131 -12.2090 -12.1184 -11.9134 -11.4726 -11.3685 + -11.0621 -10.9985 -10.9526 -10.8948 -10.8572 -10.8371 -10.4778 -10.4697 + -9.9225 -9.9093 -9.5771 -9.4341 -9.4275 -9.4170 -9.3435 -9.2974 + -8.4669 -8.3547 -7.9762 -7.8605 -7.8331 -7.7561 -7.5159 -7.4279 + -6.7665 -6.6584 -6.6188 -6.5627 -6.4631 -6.4402 -5.9224 -5.8888 + -5.7739 -5.7653 -5.5121 -5.5042 -5.4766 -5.4715 -5.4511 -5.4099 + -5.1447 -5.1002 -5.0901 -5.0774 -5.0624 -4.9956 -4.8109 -4.7180 + -4.7149 -4.6829 -4.6257 -4.6015 -4.5904 -4.5469 -4.4458 -4.3930 + -4.2613 -4.2612 -4.0430 -4.0142 -3.9543 -3.9198 -3.8511 -3.5610 + -3.5362 -3.4068 -3.3503 -3.3118 -3.2828 -3.2451 -3.1845 -3.0968 + -3.0064 -2.8225 -2.2783 -2.2643 -1.1483 -1.0786 -1.0687 -1.0417 + -0.9540 -0.9321 -0.8822 -0.7686 -0.2469 -0.1298 -0.0680 -0.0427 + 0.3317 0.4760 0.5122 0.5662 0.6280 0.6738 1.0153 1.1807 + 1.2234 1.2669 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0267 -13.0073 -12.1127 -12.0613 -11.6569 -11.6529 -11.2715 -11.2680 + -11.1468 -11.1379 -10.9379 -10.9214 -10.2292 -10.2037 -10.1668 -10.1369 + -10.0684 -10.0166 -9.9359 -9.8405 -9.7545 -9.7120 -8.6590 -8.6503 + -8.5386 -8.5245 -8.3256 -8.2860 -8.1399 -8.1313 -8.0718 -7.9894 + -7.8875 -7.8765 -6.8779 -6.8243 -6.5912 -6.5525 -6.3392 -6.3252 + -6.2130 -6.2043 -5.8332 -5.7511 -5.3847 -5.3249 -4.9832 -4.9772 + -4.8959 -4.8224 -4.6652 -4.6346 -4.5880 -4.5445 -4.4946 -4.4556 + -4.3950 -4.3537 -4.3063 -4.2943 -4.0224 -3.9647 -3.8090 -3.6957 + -3.6718 -3.6518 -3.5590 -3.5510 -3.5103 -3.4796 -3.4134 -3.3739 + -3.3533 -3.3297 -3.1636 -3.1217 -3.0192 -2.9682 -2.7473 -2.7465 + -2.7218 -2.6598 -2.4632 -2.4412 -1.8065 -1.7669 -1.4625 -1.3628 + -1.3088 -1.2327 -0.7608 -0.6727 -0.6404 -0.5562 -0.1510 -0.1225 + 0.0207 0.0997 0.3039 0.3450 0.4053 0.4414 0.4602 0.4929 + 0.6657 0.6935 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.8951 -12.8766 -11.9944 -11.9616 -11.8768 -11.8489 -11.5469 -11.5429 + -10.9671 -10.9546 -10.9038 -10.8675 -10.8103 -10.7857 -10.0949 -10.0779 + -10.0725 -10.0442 -9.6566 -9.6514 -9.4501 -9.3683 -9.2066 -9.1945 + -8.3995 -8.3867 -8.3634 -8.3423 -8.0680 -7.9830 -7.4924 -7.4706 + -7.2753 -7.2525 -6.9620 -6.9193 -6.6012 -6.5508 -5.9526 -5.9336 + -5.8579 -5.8042 -5.7527 -5.7439 -5.6265 -5.5736 -5.2213 -5.2082 + -4.9359 -4.9099 -4.8900 -4.8828 -4.6886 -4.6710 -4.5585 -4.5495 + -4.4875 -4.4608 -4.4036 -4.3541 -4.3047 -4.2645 -4.0867 -4.0640 + -4.0443 -4.0095 -3.8850 -3.7390 -3.6860 -3.6524 -3.5884 -3.5561 + -3.3621 -3.3439 -3.3130 -3.2932 -3.1206 -3.0957 -3.0113 -2.9826 + -2.9128 -2.8659 -2.7332 -2.6477 -1.6848 -1.6427 -1.3554 -1.2508 + -0.7544 -0.7025 -0.6477 -0.5378 -0.3686 -0.2761 0.0888 0.1770 + 0.2392 0.2869 0.5654 0.6173 0.6524 0.6800 0.8794 0.9010 + 1.1039 1.1411 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5445 -12.5279 -12.4747 -12.4471 -11.6364 -11.5908 -11.5016 -11.4356 + -11.2721 -11.2654 -11.2312 -11.2144 -10.4734 -10.4559 -10.4551 -10.4330 + -9.7849 -9.7649 -9.7638 -9.7436 -9.4106 -9.3975 -9.3446 -9.3157 + -8.2979 -8.2463 -8.1871 -8.1128 -7.5562 -7.5362 -7.5252 -7.4941 + -6.8707 -6.8266 -6.8008 -6.6872 -6.1721 -6.1306 -6.1271 -6.0914 + -5.6913 -5.6738 -5.6719 -5.6633 -5.5022 -5.4929 -5.4699 -5.4689 + -5.0302 -5.0042 -4.9968 -4.9778 -4.8232 -4.8055 -4.7970 -4.7891 + -4.7449 -4.7220 -4.6562 -4.5909 -4.4074 -4.4024 -4.3918 -4.3908 + -4.1774 -4.1509 -4.1413 -4.1209 -3.8696 -3.8505 -3.8266 -3.8127 + -3.8029 -3.7491 -3.6252 -3.4395 -3.0430 -3.0245 -2.9573 -2.9323 + -2.8624 -2.8318 -2.8233 -2.7256 -1.1164 -1.0978 -1.0637 -1.0035 + -0.9876 -0.9180 -0.8477 -0.7245 0.0550 0.0768 0.1656 0.1727 + 0.3971 0.4674 0.5081 0.6300 1.0322 1.0936 1.1078 1.1157 + 1.1168 1.1434 + + the Fermi energy is -1.0776 ev + +! total energy = -473.98454751 Ry + Harris-Foulkes estimate = -473.98454756 Ry + estimated scf accuracy < 0.00000005 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -3036.26548313 Ry + hartree contribution = 1549.71390790 Ry + xc contribution = -255.88040748 Ry + ewald contribution = 1268.44968827 Ry + smearing contrib. (-TS) = -0.00225307 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 4.180E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00316713 -0.02403085 0.00763507 + atom 2 type 2 force = -0.00316712 0.02403087 0.00763503 + atom 3 type 2 force = 0.00289745 -0.02396622 0.00761164 + atom 4 type 2 force = 0.00289744 0.02396624 0.00761156 + atom 5 type 2 force = 0.00203768 -0.02381953 0.00751306 + atom 6 type 2 force = 0.00203773 0.02381947 0.00751309 + atom 7 type 2 force = -0.00216675 -0.02383663 0.00722497 + atom 8 type 2 force = -0.00216661 0.02383661 0.00722491 + atom 9 type 2 force = 0.00173695 -0.02379171 0.00757858 + atom 10 type 2 force = 0.00173690 0.02379164 0.00757863 + atom 11 type 2 force = -0.00202361 -0.02388401 0.00752479 + atom 12 type 2 force = -0.00202368 0.02388398 0.00752478 + atom 13 type 2 force = -0.00290720 -0.02408979 0.00767003 + atom 14 type 2 force = -0.00290728 0.02408981 0.00767018 + atom 15 type 2 force = 0.00318182 -0.02394167 0.00766361 + atom 16 type 2 force = 0.00318175 0.02394175 0.00766353 + atom 17 type 1 force = 0.00932199 -0.00000004 -0.00364245 + atom 18 type 1 force = -0.00883830 0.00000008 -0.00417082 + atom 19 type 1 force = 0.00584637 0.00000011 -0.00484530 + atom 20 type 1 force = -0.00572627 -0.00000015 -0.00512242 + atom 21 type 1 force = 0.00870168 -0.00000043 -0.00408809 + atom 22 type 1 force = -0.00960553 -0.00000003 -0.00385519 + atom 23 type 1 force = 0.00560344 0.00000024 -0.00572412 + atom 24 type 1 force = -0.00545924 -0.00000013 -0.00472495 + atom 25 type 1 force = -0.00029291 -0.00000124 -0.03056819 + atom 26 type 1 force = -0.00056639 0.00000110 -0.03538298 + atom 27 type 1 force = 0.00083196 -0.00000219 -0.03275069 + atom 28 type 1 force = 0.00181737 0.00000099 -0.03593832 + atom 29 type 1 force = 0.00274855 0.00000173 -0.02794740 + atom 30 type 1 force = -0.00071134 -0.00000286 -0.03047420 + atom 31 type 1 force = -0.00148394 0.00000438 -0.03269879 + atom 32 type 1 force = -0.00214246 0.00000060 -0.04061831 + atom 33 type 1 force = 0.00205944 0.00991051 0.06263014 + atom 34 type 1 force = -0.00017389 -0.00968600 0.06554920 + atom 35 type 1 force = 0.00100344 0.00862194 0.02548290 + atom 36 type 1 force = 0.00100654 -0.00862426 0.02548798 + atom 37 type 1 force = 0.00143146 0.00317365 0.02604287 + atom 38 type 1 force = 0.00143452 -0.00317135 0.02604826 + atom 39 type 1 force = -0.00017418 0.00968915 0.06555298 + atom 40 type 1 force = 0.00206143 -0.00991659 0.06263106 + atom 41 type 1 force = -0.06464080 0.00346675 -0.02761567 + atom 42 type 1 force = -0.05618653 -0.00624507 -0.03345599 + atom 43 type 1 force = 0.05568134 -0.00411194 -0.03439972 + atom 44 type 1 force = 0.05568015 0.00410959 -0.03440299 + atom 45 type 1 force = 0.05503609 -0.00400551 -0.03583780 + atom 46 type 1 force = 0.05503058 0.00400383 -0.03584362 + atom 47 type 1 force = -0.05618603 0.00624584 -0.03345882 + atom 48 type 1 force = -0.06464435 -0.00346823 -0.02761331 + atom 49 type 1 force = 0.05222842 -0.00000140 0.02170478 + atom 50 type 1 force = -0.04969646 -0.00000142 0.01773985 + atom 51 type 1 force = 0.02872053 0.00000393 0.00406816 + atom 52 type 1 force = -0.03154610 -0.00000001 0.00675815 + atom 53 type 1 force = 0.03834597 0.00000030 0.01272801 + atom 54 type 1 force = -0.03597392 -0.00000121 0.01119802 + atom 55 type 1 force = 0.01928468 0.00000208 0.01627061 + atom 56 type 1 force = -0.00900566 0.00000331 -0.00555628 + + Total force = 0.259086 Total SCF correction = 0.000333 + + number of scf cycles = 20 + number of bfgs steps = 18 + + energy old = -473.9512053971 Ry + energy new = -473.9845475119 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.1010997368 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.623927451 0.374118735 0.171121637 +Si 0.125273180 0.125728401 0.170543093 +Si 0.375216990 0.124821884 0.170821005 +Si 0.375215849 0.375178210 0.170821112 +Si 0.875036461 0.125816013 0.171057474 +Si 0.875035876 0.374183662 0.171058113 +Si 0.125273188 0.374271299 0.170543084 +Si 0.623926634 0.125882103 0.171120859 +Si 0.764622869 0.374395365 0.272362710 +Si 0.261979429 0.125390379 0.268606592 +Si 0.488594112 0.125041630 0.268802259 +Si 0.488592900 0.374958469 0.268803857 +Si -0.011567824 0.125929956 0.268846015 +Si -0.011567730 0.374069500 0.268847765 +Si 0.261979687 0.374609322 0.268608370 +Si 0.764624345 0.125604393 0.272362116 +Si 0.034781825 0.000000302 0.333426725 +Si 0.211983967 0.000000241 0.332294787 +Si 0.047029532 0.249998873 0.325382191 +Si 0.205216729 0.249999611 0.326374171 +Si 0.543037390 0.000000079 0.329040392 +Si 0.707374848 0.000000435 0.331233882 +Si 0.543154391 0.249999714 0.328213866 +Si 0.697380815 0.249999148 0.318204128 + + + + Writing output data file si.save + Check: negative starting charge= -0.004618 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004632 + + negative rho (up, down): 4.254E-03 0.000E+00 + + total cpu time spent up to now is 5670.6 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 12.3 + + negative rho (up, down): 4.216E-03 0.000E+00 + + total cpu time spent up to now is 5709.5 secs + + total energy = -474.03128806 Ry + Harris-Foulkes estimate = -474.03352431 Ry + estimated scf accuracy < 0.00381152 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.17E-06, avg # of iterations = 9.3 + + negative rho (up, down): 4.214E-03 0.000E+00 + + total cpu time spent up to now is 5736.9 secs + + total energy = -474.02627733 Ry + Harris-Foulkes estimate = -474.03798480 Ry + estimated scf accuracy < 0.06013830 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.17E-06, avg # of iterations = 9.0 + + negative rho (up, down): 4.212E-03 0.000E+00 + + total cpu time spent up to now is 5763.2 secs + + total energy = -474.02977800 Ry + Harris-Foulkes estimate = -474.03545936 Ry + estimated scf accuracy < 0.04761249 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.17E-06, avg # of iterations = 8.7 + + negative rho (up, down): 4.210E-03 0.000E+00 + + total cpu time spent up to now is 5786.4 secs + + total energy = -474.03207292 Ry + Harris-Foulkes estimate = -474.03349601 Ry + estimated scf accuracy < 0.00889184 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.17E-06, avg # of iterations = 5.0 + + negative rho (up, down): 4.209E-03 0.000E+00 + + total cpu time spent up to now is 5804.1 secs + + total energy = -474.03259046 Ry + Harris-Foulkes estimate = -474.03314919 Ry + estimated scf accuracy < 0.00256378 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.46E-06, avg # of iterations = 3.8 + + negative rho (up, down): 4.208E-03 0.000E+00 + + total cpu time spent up to now is 5820.2 secs + + total energy = -474.03281343 Ry + Harris-Foulkes estimate = -474.03297524 Ry + estimated scf accuracy < 0.00059817 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.40E-07, avg # of iterations = 3.0 + + negative rho (up, down): 4.207E-03 0.000E+00 + + total cpu time spent up to now is 5836.2 secs + + total energy = -474.03288769 Ry + Harris-Foulkes estimate = -474.03291869 Ry + estimated scf accuracy < 0.00008703 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.94E-08, avg # of iterations = 3.2 + + negative rho (up, down): 4.206E-03 0.000E+00 + + total cpu time spent up to now is 5853.3 secs + + total energy = -474.03289755 Ry + Harris-Foulkes estimate = -474.03291948 Ry + estimated scf accuracy < 0.00008819 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.94E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.206E-03 0.000E+00 + + total cpu time spent up to now is 5867.9 secs + + total energy = -474.03290661 Ry + Harris-Foulkes estimate = -474.03291232 Ry + estimated scf accuracy < 0.00002204 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.25E-08, avg # of iterations = 3.0 + + negative rho (up, down): 4.206E-03 0.000E+00 + + total cpu time spent up to now is 5883.8 secs + + total energy = -474.03290905 Ry + Harris-Foulkes estimate = -474.03291085 Ry + estimated scf accuracy < 0.00000615 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.50E-09, avg # of iterations = 2.8 + + negative rho (up, down): 4.206E-03 0.000E+00 + + total cpu time spent up to now is 5899.6 secs + + total energy = -474.03290974 Ry + Harris-Foulkes estimate = -474.03291045 Ry + estimated scf accuracy < 0.00000243 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.38E-09, avg # of iterations = 2.7 + + negative rho (up, down): 4.206E-03 0.000E+00 + + total cpu time spent up to now is 5915.0 secs + + total energy = -474.03291000 Ry + Harris-Foulkes estimate = -474.03291031 Ry + estimated scf accuracy < 0.00000106 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.03E-10, avg # of iterations = 2.2 + + negative rho (up, down): 4.206E-03 0.000E+00 + + total cpu time spent up to now is 5930.2 secs + + total energy = -474.03291001 Ry + Harris-Foulkes estimate = -474.03291034 Ry + estimated scf accuracy < 0.00000304 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.03E-10, avg # of iterations = 1.0 + + negative rho (up, down): 4.206E-03 0.000E+00 + + total cpu time spent up to now is 5944.0 secs + + total energy = -474.03291017 Ry + Harris-Foulkes estimate = -474.03291020 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.26E-11, avg # of iterations = 3.0 + + negative rho (up, down): 4.206E-03 0.000E+00 + + total cpu time spent up to now is 5960.3 secs + + total energy = -474.03291017 Ry + Harris-Foulkes estimate = -474.03291020 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 16 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.96E-11, avg # of iterations = 2.3 + + negative rho (up, down): 4.206E-03 0.000E+00 + + total cpu time spent up to now is 5975.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1302 -12.6852 -12.5762 -11.8469 -11.4682 -11.4338 -11.3650 -11.2610 + -11.1883 -11.0759 -10.9801 -10.8134 -10.6904 -10.4775 -10.3028 -10.0014 + -9.8676 -9.8638 -9.7684 -9.7106 -9.3840 -9.3741 -9.3041 -9.2067 + -8.5196 -8.3080 -8.1786 -8.1533 -8.1275 -8.0683 -7.9981 -7.9876 + -7.9164 -7.4804 -7.2615 -6.7916 -6.6440 -6.5578 -6.3377 -6.3177 + -6.2319 -6.1125 -5.6260 -5.5654 -5.4371 -5.2578 -5.1294 -5.0607 + -5.0358 -4.9636 -4.9303 -4.6077 -4.4908 -4.4743 -4.4565 -4.4155 + -4.3776 -4.3647 -4.3347 -4.0304 -4.0032 -3.9759 -3.9662 -3.9174 + -3.7424 -3.7258 -3.5863 -3.5795 -3.5090 -3.4847 -3.4150 -3.3179 + -3.3086 -3.1890 -3.1629 -3.1106 -3.0349 -2.8876 -2.6149 -2.5416 + -2.4713 -2.4548 -2.4411 -2.3945 -1.8619 -1.7459 -1.5599 -1.3748 + -1.3567 -1.1839 -0.8285 -0.6743 -0.5393 -0.4377 -0.3056 -0.2446 + -0.2212 -0.1245 0.0060 0.0602 0.1127 0.2295 0.4933 0.5959 + 0.6643 0.7958 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.9992 -12.5576 -12.4412 -12.0092 -11.7197 -11.6107 -11.3895 -11.3325 + -11.2889 -11.0827 -11.0618 -10.8416 -10.6062 -10.5557 -10.3509 -10.1982 + -9.8013 -9.7628 -9.7448 -9.6450 -9.5419 -9.5325 -9.2757 -8.8601 + -8.4648 -8.4402 -8.3480 -8.3130 -8.2776 -7.5221 -7.4569 -7.4445 + -7.3898 -7.2825 -7.0723 -6.9131 -6.5811 -6.5458 -5.8880 -5.8306 + -5.7990 -5.7810 -5.7565 -5.6270 -5.5399 -5.3560 -5.2865 -5.2583 + -5.2217 -5.2070 -4.9447 -4.7775 -4.7378 -4.6880 -4.6651 -4.6025 + -4.5646 -4.5112 -4.3872 -4.3460 -4.2337 -4.2081 -4.1265 -4.0371 + -3.9824 -3.9520 -3.8322 -3.6809 -3.6448 -3.6379 -3.4926 -3.4586 + -3.4179 -3.3961 -3.2367 -3.1937 -3.1806 -3.1267 -3.0983 -3.0412 + -2.9315 -2.8793 -2.3953 -2.2666 -1.7521 -1.6287 -1.4605 -1.2568 + -0.8557 -0.7793 -0.6917 -0.5138 -0.3553 -0.3004 -0.1152 -0.0886 + 0.0178 0.2698 0.2968 0.5125 0.6308 0.7915 0.8814 0.9097 + 0.9378 0.9815 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6547 -12.5677 -12.1870 -12.1810 -12.1228 -11.9240 -11.4513 -11.3453 + -11.0512 -10.9860 -10.9475 -10.8878 -10.8112 -10.8087 -10.4616 -10.4073 + -9.9161 -9.9036 -9.5791 -9.4520 -9.3972 -9.3864 -9.3520 -9.3067 + -8.4157 -8.3309 -7.9649 -7.8265 -7.8152 -7.8126 -7.5426 -7.4526 + -6.7510 -6.6678 -6.5888 -6.5569 -6.4894 -6.4253 -5.8973 -5.8362 + -5.7525 -5.7459 -5.4798 -5.4736 -5.4398 -5.4345 -5.4273 -5.3910 + -5.1329 -5.0897 -5.0882 -5.0718 -5.0510 -4.9771 -4.8229 -4.7428 + -4.6975 -4.6745 -4.6273 -4.6047 -4.5971 -4.5610 -4.4296 -4.3755 + -4.2414 -4.2393 -4.0320 -4.0150 -3.9190 -3.8916 -3.7848 -3.5751 + -3.5294 -3.4091 -3.3526 -3.3407 -3.3051 -3.2501 -3.1838 -3.0940 + -3.0238 -2.8806 -2.2900 -2.2863 -1.1850 -1.1448 -1.1081 -1.1065 + -1.0004 -0.9633 -0.9480 -0.7562 -0.2020 -0.0857 -0.0233 0.0322 + 0.3714 0.4909 0.4976 0.5865 0.6793 0.6910 1.0862 1.1780 + 1.2395 1.2623 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0146 -12.9934 -12.1008 -12.0487 -11.6402 -11.6277 -11.2579 -11.2540 + -11.1410 -11.1313 -10.8955 -10.8877 -10.2161 -10.1905 -10.1618 -10.1296 + -10.0884 -10.0393 -9.9201 -9.8216 -9.7596 -9.6827 -8.6427 -8.6360 + -8.5225 -8.4953 -8.2651 -8.2297 -8.1020 -8.0883 -8.0470 -7.9592 + -7.8851 -7.8720 -6.9434 -6.8848 -6.6029 -6.5588 -6.3363 -6.3178 + -6.2095 -6.2000 -5.8275 -5.7315 -5.3582 -5.2850 -4.9857 -4.9760 + -4.8743 -4.7967 -4.6742 -4.6463 -4.5795 -4.5670 -4.5103 -4.4711 + -4.4134 -4.3709 -4.2780 -4.2625 -3.9733 -3.9097 -3.8065 -3.6621 + -3.6397 -3.6286 -3.5881 -3.5666 -3.5170 -3.4873 -3.4006 -3.3769 + -3.3484 -3.3182 -3.1665 -3.1063 -3.0535 -3.0011 -2.7803 -2.6892 + -2.6859 -2.6739 -2.4512 -2.4315 -1.8316 -1.7860 -1.5266 -1.4020 + -1.3261 -1.2404 -0.8261 -0.7035 -0.5942 -0.4931 -0.0961 -0.0714 + 0.0669 0.1472 0.3295 0.3629 0.4496 0.4781 0.5123 0.5168 + 0.6585 0.6981 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.8832 -12.8631 -11.9820 -11.9465 -11.8688 -11.8394 -11.5297 -11.5176 + -10.9569 -10.9385 -10.8926 -10.8634 -10.7699 -10.7519 -10.0808 -10.0641 + -10.0609 -10.0307 -9.6601 -9.6563 -9.4439 -9.3428 -9.2012 -9.1852 + -8.3778 -8.3624 -8.3417 -8.3238 -8.0467 -7.9527 -7.4811 -7.4563 + -7.2287 -7.2089 -7.0208 -6.9757 -6.6109 -6.5556 -5.9424 -5.9185 + -5.8472 -5.7820 -5.7473 -5.7383 -5.6142 -5.5529 -5.2170 -5.2011 + -4.9250 -4.8915 -4.8712 -4.8627 -4.7022 -4.6853 -4.5516 -4.5472 + -4.4974 -4.4683 -4.3623 -4.3112 -4.2767 -4.2361 -4.0811 -4.0673 + -4.0288 -3.9807 -3.9074 -3.7467 -3.6873 -3.6381 -3.5488 -3.5257 + -3.3435 -3.3311 -3.3016 -3.2786 -3.1144 -3.0829 -3.0233 -2.9963 + -2.9543 -2.8909 -2.7654 -2.6751 -1.7147 -1.6689 -1.4194 -1.2871 + -0.8188 -0.7593 -0.7184 -0.5630 -0.3136 -0.2040 0.1704 0.2417 + 0.3048 0.3363 0.6012 0.6557 0.6627 0.6954 0.8760 0.9067 + 1.1455 1.1943 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5389 -12.5161 -12.4593 -12.4302 -11.6238 -11.5805 -11.4967 -11.4286 + -11.2601 -11.2431 -11.2112 -11.1860 -10.4479 -10.4395 -10.4145 -10.3918 + -9.7735 -9.7524 -9.7456 -9.7237 -9.4164 -9.4025 -9.3604 -9.3170 + -8.2588 -8.2022 -8.1793 -8.0909 -7.5875 -7.5529 -7.5501 -7.5086 + -6.8480 -6.8104 -6.8001 -6.6935 -6.1721 -6.1144 -6.1138 -6.0692 + -5.6572 -5.6549 -5.6468 -5.6379 -5.4647 -5.4535 -5.4313 -5.4205 + -5.0250 -4.9926 -4.9814 -4.9639 -4.8188 -4.8010 -4.7924 -4.7871 + -4.7437 -4.7215 -4.6898 -4.6151 -4.4026 -4.4026 -4.3858 -4.3843 + -4.1610 -4.1299 -4.1295 -4.1083 -3.8589 -3.8388 -3.8191 -3.8052 + -3.7592 -3.7039 -3.6347 -3.4268 -3.0540 -3.0257 -2.9611 -2.9426 + -2.8897 -2.8615 -2.8515 -2.7601 -1.1566 -1.1324 -1.1255 -1.0696 + -1.0499 -0.9611 -0.9197 -0.7371 0.1343 0.1445 0.2504 0.2561 + 0.4513 0.5036 0.5288 0.6516 1.0519 1.1019 1.1097 1.1157 + 1.1201 1.1440 + + the Fermi energy is -1.1273 ev + +! total energy = -474.03291013 Ry + Harris-Foulkes estimate = -474.03291020 Ry + estimated scf accuracy < 0.00000007 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -3032.94711809 Ry + hartree contribution = 1548.09483280 Ry + xc contribution = -255.87031679 Ry + ewald contribution = 1266.69233804 Ry + smearing contrib. (-TS) = -0.00264609 Ry + + convergence has been achieved in 16 iterations + + negative rho (up, down): 4.206E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00307460 -0.02393801 0.00770224 + atom 2 type 2 force = -0.00307458 0.02393810 0.00770222 + atom 3 type 2 force = 0.00276427 -0.02387686 0.00765500 + atom 4 type 2 force = 0.00276423 0.02387691 0.00765493 + atom 5 type 2 force = 0.00208170 -0.02376476 0.00758830 + atom 6 type 2 force = 0.00208175 0.02376472 0.00758833 + atom 7 type 2 force = -0.00230580 -0.02378505 0.00723253 + atom 8 type 2 force = -0.00230567 0.02378500 0.00723245 + atom 9 type 2 force = 0.00186354 -0.02372454 0.00762873 + atom 10 type 2 force = 0.00186351 0.02372447 0.00762889 + atom 11 type 2 force = -0.00209219 -0.02382869 0.00760717 + atom 12 type 2 force = -0.00209222 0.02382861 0.00760719 + atom 13 type 2 force = -0.00275470 -0.02404440 0.00773788 + atom 14 type 2 force = -0.00275478 0.02404449 0.00773804 + atom 15 type 2 force = 0.00311614 -0.02386410 0.00773744 + atom 16 type 2 force = 0.00311606 0.02386425 0.00773736 + atom 17 type 1 force = 0.00899905 -0.00000023 -0.00379178 + atom 18 type 1 force = -0.00846067 -0.00000003 -0.00443207 + atom 19 type 1 force = 0.00610867 0.00000021 -0.00469063 + atom 20 type 1 force = -0.00585578 -0.00000011 -0.00501791 + atom 21 type 1 force = 0.00832572 -0.00000063 -0.00419935 + atom 22 type 1 force = -0.00936422 -0.00000001 -0.00395302 + atom 23 type 1 force = 0.00602393 0.00000045 -0.00568035 + atom 24 type 1 force = -0.00591155 -0.00000020 -0.00460053 + atom 25 type 1 force = -0.00036013 -0.00000090 -0.03263964 + atom 26 type 1 force = -0.00063696 0.00000028 -0.03366771 + atom 27 type 1 force = 0.00101458 -0.00000156 -0.03567816 + atom 28 type 1 force = 0.00198061 0.00000052 -0.03417216 + atom 29 type 1 force = 0.00335446 0.00000175 -0.02921008 + atom 30 type 1 force = -0.00078102 -0.00000299 -0.02764223 + atom 31 type 1 force = -0.00150766 0.00000493 -0.03579586 + atom 32 type 1 force = -0.00266731 0.00000068 -0.03783215 + atom 33 type 1 force = 0.00330470 0.00895171 0.06164920 + atom 34 type 1 force = -0.00036810 -0.00894334 0.06474202 + atom 35 type 1 force = 0.00095353 0.00737445 0.02254443 + atom 36 type 1 force = 0.00095790 -0.00737546 0.02254794 + atom 37 type 1 force = 0.00077492 0.00161436 0.02142076 + atom 38 type 1 force = 0.00077747 -0.00161194 0.02142563 + atom 39 type 1 force = -0.00036846 0.00894540 0.06474631 + atom 40 type 1 force = 0.00330807 -0.00895847 0.06164983 + atom 41 type 1 force = -0.06581808 0.00827772 -0.02405873 + atom 42 type 1 force = -0.05851136 -0.00932616 -0.02584546 + atom 43 type 1 force = 0.05799505 -0.00516416 -0.02724282 + atom 44 type 1 force = 0.05799551 0.00516216 -0.02724667 + atom 45 type 1 force = 0.05725468 -0.00909120 -0.02902561 + atom 46 type 1 force = 0.05725100 0.00908847 -0.02902991 + atom 47 type 1 force = -0.05851201 0.00932722 -0.02584847 + atom 48 type 1 force = -0.06582231 -0.00827920 -0.02405605 + atom 49 type 1 force = 0.04460496 -0.00000213 0.01651928 + atom 50 type 1 force = -0.04193857 -0.00000057 0.01024490 + atom 51 type 1 force = 0.03097392 0.00000572 0.00175380 + atom 52 type 1 force = -0.03117953 -0.00000085 0.00367852 + atom 53 type 1 force = 0.02816858 0.00000031 0.00585177 + atom 54 type 1 force = -0.02571297 -0.00000166 0.00707840 + atom 55 type 1 force = 0.01716685 0.00000193 0.01398612 + atom 56 type 1 force = -0.01271413 0.00000344 -0.00626025 + + Total force = 0.248337 Total SCF correction = 0.000439 + + number of scf cycles = 21 + number of bfgs steps = 19 + + energy old = -473.9845475119 Ry + energy new = -474.0329101288 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.1516496052 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.623837420 0.374021849 0.170563501 +Si 0.125303757 0.125789159 0.169899763 +Si 0.375295095 0.124811906 0.171643271 +Si 0.375293766 0.375187983 0.171643580 +Si 0.875195129 0.125862986 0.172145428 +Si 0.875194155 0.374136643 0.172146115 +Si 0.125303569 0.374210675 0.169900018 +Si 0.623836351 0.125979050 0.170562523 +Si 0.761837806 0.375164186 0.270272141 +Si 0.258583958 0.125147874 0.265542041 +Si 0.492012615 0.124936910 0.265778143 +Si 0.492011248 0.375063206 0.265779984 +Si -0.008170397 0.125486549 0.265864615 +Si -0.008171025 0.374512811 0.265866585 +Si 0.258584535 0.374851167 0.265544387 +Si 0.761839460 0.124835608 0.270271160 +Si 0.035452729 0.000000268 0.338419260 +Si 0.210650512 -0.000000131 0.336418320 +Si 0.045670444 0.249998749 0.327817567 +Si 0.205905379 0.249999362 0.329678871 +Si 0.544508170 0.000000134 0.332511998 +Si 0.704778751 0.000000630 0.335725015 +Si 0.542498640 0.249999673 0.331812160 +Si 0.697988175 0.249999125 0.317942574 + + + + Writing output data file si.save + Check: negative starting charge= -0.004632 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004579 + + negative rho (up, down): 4.230E-03 0.000E+00 + + total cpu time spent up to now is 5981.4 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 16.2 + + negative rho (up, down): 4.156E-03 0.000E+00 + + total cpu time spent up to now is 6028.4 secs + + total energy = -474.09147524 Ry + Harris-Foulkes estimate = -474.09777206 Ry + estimated scf accuracy < 0.01012175 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.75E-06, avg # of iterations = 9.5 + + negative rho (up, down): 4.155E-03 0.000E+00 + + total cpu time spent up to now is 6056.3 secs + + total energy = -474.06305944 Ry + Harris-Foulkes estimate = -474.12556547 Ry + estimated scf accuracy < 0.56449166 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.75E-06, avg # of iterations = 8.3 + + negative rho (up, down): 4.153E-03 0.000E+00 + + total cpu time spent up to now is 6082.3 secs + + total energy = -474.09051566 Ry + Harris-Foulkes estimate = -474.10123190 Ry + estimated scf accuracy < 0.06951753 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.75E-06, avg # of iterations = 7.2 + + negative rho (up, down): 4.148E-03 0.000E+00 + + total cpu time spent up to now is 6103.7 secs + + total energy = -474.09429637 Ry + Harris-Foulkes estimate = -474.09806613 Ry + estimated scf accuracy < 0.02152219 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.75E-06, avg # of iterations = 4.3 + + negative rho (up, down): 4.143E-03 0.000E+00 + + total cpu time spent up to now is 6121.1 secs + + total energy = -474.09575522 Ry + Harris-Foulkes estimate = -474.09693096 Ry + estimated scf accuracy < 0.00488856 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.78E-06, avg # of iterations = 4.5 + + negative rho (up, down): 4.140E-03 0.000E+00 + + total cpu time spent up to now is 6138.2 secs + + total energy = -474.09620173 Ry + Harris-Foulkes estimate = -474.09660695 Ry + estimated scf accuracy < 0.00155979 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.86E-07, avg # of iterations = 3.0 + + negative rho (up, down): 4.138E-03 0.000E+00 + + total cpu time spent up to now is 6153.8 secs + + total energy = -474.09636161 Ry + Harris-Foulkes estimate = -474.09648694 Ry + estimated scf accuracy < 0.00050757 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.88E-07, avg # of iterations = 2.8 + + negative rho (up, down): 4.137E-03 0.000E+00 + + total cpu time spent up to now is 6169.0 secs + + total energy = -474.09640596 Ry + Harris-Foulkes estimate = -474.09647502 Ry + estimated scf accuracy < 0.00028906 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.64E-07, avg # of iterations = 2.8 + + negative rho (up, down): 4.136E-03 0.000E+00 + + total cpu time spent up to now is 6184.4 secs + + total energy = -474.09643369 Ry + Harris-Foulkes estimate = -474.09645436 Ry + estimated scf accuracy < 0.00007162 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.07E-08, avg # of iterations = 3.0 + + negative rho (up, down): 4.136E-03 0.000E+00 + + total cpu time spent up to now is 6200.4 secs + + total energy = -474.09644352 Ry + Harris-Foulkes estimate = -474.09644859 Ry + estimated scf accuracy < 0.00001690 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.60E-09, avg # of iterations = 2.8 + + negative rho (up, down): 4.136E-03 0.000E+00 + + total cpu time spent up to now is 6216.4 secs + + total energy = -474.09644494 Ry + Harris-Foulkes estimate = -474.09644812 Ry + estimated scf accuracy < 0.00001237 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.03E-09, avg # of iterations = 2.2 + + negative rho (up, down): 4.136E-03 0.000E+00 + + total cpu time spent up to now is 6231.0 secs + + total energy = -474.09644634 Ry + Harris-Foulkes estimate = -474.09644713 Ry + estimated scf accuracy < 0.00000312 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.77E-09, avg # of iterations = 2.8 + + negative rho (up, down): 4.136E-03 0.000E+00 + + total cpu time spent up to now is 6246.5 secs + + total energy = -474.09644626 Ry + Harris-Foulkes estimate = -474.09644717 Ry + estimated scf accuracy < 0.00000615 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.77E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.136E-03 0.000E+00 + + total cpu time spent up to now is 6261.1 secs + + total energy = -474.09644650 Ry + Harris-Foulkes estimate = -474.09644719 Ry + estimated scf accuracy < 0.00000721 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.77E-09, avg # of iterations = 1.5 + + negative rho (up, down): 4.136E-03 0.000E+00 + + total cpu time spent up to now is 6275.1 secs + + total energy = -474.09644681 Ry + Harris-Foulkes estimate = -474.09644688 Ry + estimated scf accuracy < 0.00000041 Ry + + iteration # 16 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.31E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.136E-03 0.000E+00 + + total cpu time spent up to now is 6289.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1130 -12.6348 -12.5930 -11.8102 -11.4558 -11.4113 -11.3507 -11.2532 + -11.1137 -11.0130 -10.9078 -10.7928 -10.6928 -10.5561 -10.2920 -9.9662 + -9.8727 -9.8220 -9.7737 -9.6460 -9.4076 -9.3786 -9.2913 -9.1845 + -8.4355 -8.2373 -8.0819 -8.0550 -8.0451 -8.0223 -8.0044 -7.9273 + -7.9238 -7.4279 -7.3518 -6.8823 -6.6948 -6.5630 -6.3305 -6.3033 + -6.2281 -6.1067 -5.6889 -5.4970 -5.3484 -5.2140 -5.1745 -5.0360 + -5.0254 -5.0155 -4.8335 -4.6166 -4.5004 -4.4968 -4.4720 -4.3841 + -4.3621 -4.3214 -4.3085 -4.0593 -3.9660 -3.9552 -3.9495 -3.8958 + -3.7833 -3.6449 -3.5928 -3.5851 -3.5789 -3.5056 -3.4207 -3.2921 + -3.2858 -3.1691 -3.1170 -3.0967 -3.0809 -2.7470 -2.6106 -2.5097 + -2.4518 -2.4501 -2.4314 -2.3983 -1.9010 -1.7714 -1.6607 -1.4276 + -1.4131 -1.2293 -0.9471 -0.7218 -0.4917 -0.4114 -0.2553 -0.2364 + -0.0441 0.0020 0.0645 0.0693 0.2199 0.3366 0.4945 0.6140 + 0.6896 0.8024 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.9824 -12.5075 -12.4588 -11.9945 -11.6837 -11.5617 -11.4065 -11.3246 + -11.2757 -11.0405 -11.0079 -10.7708 -10.5630 -10.5485 -10.3336 -10.1870 + -9.7711 -9.7548 -9.6990 -9.6572 -9.5499 -9.5135 -9.2924 -8.7758 + -8.4474 -8.4336 -8.3193 -8.2632 -8.2213 -7.4711 -7.4557 -7.3933 + -7.3753 -7.3145 -7.0194 -6.9578 -6.6156 -6.5615 -5.8683 -5.8259 + -5.7881 -5.7659 -5.6860 -5.6066 -5.5734 -5.3631 -5.2881 -5.2836 + -5.1853 -5.1432 -4.8977 -4.7728 -4.7140 -4.6961 -4.6831 -4.5517 + -4.5019 -4.4854 -4.3771 -4.3146 -4.2395 -4.2224 -4.0855 -4.0384 + -3.9471 -3.9156 -3.7799 -3.7134 -3.6564 -3.5840 -3.4625 -3.4428 + -3.3935 -3.3874 -3.2328 -3.2029 -3.1422 -3.1369 -3.0502 -3.0209 + -2.9653 -2.9228 -2.4019 -2.3225 -1.7995 -1.6734 -1.5595 -1.3088 + -0.9852 -0.8997 -0.7990 -0.5552 -0.2473 -0.2205 -0.0735 0.0340 + 0.0918 0.3093 0.3495 0.5154 0.6534 0.8871 0.9265 0.9691 + 0.9995 1.0415 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6415 -12.5494 -12.1415 -12.1388 -12.1271 -11.9515 -11.4171 -11.3120 + -11.0326 -10.9652 -10.9380 -10.8757 -10.7554 -10.7385 -10.4185 -10.3179 + -9.9006 -9.8928 -9.5807 -9.4822 -9.3679 -9.3541 -9.3255 -9.3163 + -8.3374 -8.2866 -7.9633 -7.8986 -7.7695 -7.7642 -7.5965 -7.5035 + -6.7266 -6.6769 -6.6190 -6.5276 -6.4649 -6.3991 -5.8671 -5.7745 + -5.7291 -5.7062 -5.4448 -5.4161 -5.4049 -5.3654 -5.3644 -5.3457 + -5.1035 -5.0934 -5.0763 -5.0575 -5.0336 -4.9547 -4.8431 -4.7888 + -4.6585 -4.6563 -4.6265 -4.6091 -4.6036 -4.5942 -4.3907 -4.3449 + -4.2105 -4.2037 -3.9966 -3.9922 -3.8652 -3.8549 -3.6758 -3.5778 + -3.4979 -3.4134 -3.3733 -3.3605 -3.3386 -3.2451 -3.1786 -3.0826 + -3.0510 -2.9512 -2.3165 -2.3118 -1.2680 -1.2584 -1.2216 -1.1885 + -1.1087 -1.0504 -1.0065 -0.7432 -0.1076 -0.0439 0.0624 0.1031 + 0.4344 0.4598 0.5293 0.6134 0.7679 0.7955 1.1523 1.1595 + 1.2273 1.2421 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9965 -12.9746 -12.0830 -12.0327 -11.6099 -11.5843 -11.2380 -11.2254 + -11.1344 -11.1189 -10.8337 -10.8195 -10.1968 -10.1716 -10.1509 -10.1251 + -10.1188 -10.0756 -9.8947 -9.8077 -9.7659 -9.6232 -8.6205 -8.6160 + -8.5004 -8.4486 -8.1644 -8.1411 -8.0400 -8.0136 -7.9978 -7.9068 + -7.8698 -7.8496 -7.0398 -6.9811 -6.6310 -6.5762 -6.3294 -6.3039 + -6.2027 -6.1912 -5.8148 -5.6978 -5.3158 -5.2225 -4.9914 -4.9740 + -4.8352 -4.7582 -4.7502 -4.6799 -4.5610 -4.5291 -4.5048 -4.4629 + -4.4428 -4.4086 -4.2356 -4.2192 -3.8923 -3.8292 -3.7955 -3.6626 + -3.6190 -3.6111 -3.5844 -3.5599 -3.5517 -3.5173 -3.3676 -3.3559 + -3.3393 -3.2936 -3.2565 -3.1450 -3.0352 -3.0099 -2.8197 -2.7189 + -2.5876 -2.5611 -2.4185 -2.3918 -1.8701 -1.8154 -1.6260 -1.4642 + -1.3700 -1.2794 -0.9334 -0.7520 -0.5285 -0.4021 -0.0498 -0.0156 + 0.1364 0.2223 0.3249 0.3918 0.5064 0.5480 0.5743 0.6184 + 0.6467 0.7359 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.8655 -12.8446 -11.9638 -11.9266 -11.8554 -11.8257 -11.4985 -11.4743 + -10.9482 -10.9125 -10.8708 -10.8554 -10.7041 -10.6936 -10.0613 -10.0447 + -10.0363 -9.9988 -9.6696 -9.6584 -9.4475 -9.3158 -9.1833 -9.1577 + -8.3464 -8.3306 -8.3054 -8.2899 -8.0035 -7.8951 -7.4594 -7.4279 + -7.1661 -7.1446 -7.0975 -7.0597 -6.6308 -6.5667 -5.9270 -5.8949 + -5.8305 -5.7566 -5.7330 -5.7186 -5.5897 -5.5175 -5.1998 -5.1790 + -4.9395 -4.9015 -4.8334 -4.8165 -4.7322 -4.7201 -4.5392 -4.5271 + -4.5038 -4.4706 -4.2935 -4.2422 -4.2301 -4.1956 -4.0809 -4.0715 + -3.9841 -3.9254 -3.9193 -3.7584 -3.6975 -3.6108 -3.5019 -3.4843 + -3.3185 -3.2988 -3.2501 -3.2436 -3.1151 -3.0680 -3.0409 -3.0193 + -3.0034 -2.9215 -2.7995 -2.6998 -1.7647 -1.7149 -1.5212 -1.3471 + -0.9290 -0.8703 -0.8407 -0.6050 -0.2295 -0.0954 0.2961 0.3234 + 0.3920 0.4300 0.6419 0.6780 0.7109 0.7460 0.8677 0.9108 + 1.1936 1.2247 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5285 -12.4980 -12.4366 -12.4099 -11.6056 -11.5632 -11.4909 -11.4262 + -11.2366 -11.2018 -11.1771 -11.1411 -10.4123 -10.3916 -10.3534 -10.3285 + -9.7495 -9.7300 -9.7132 -9.6883 -9.4304 -9.4013 -9.3873 -9.3192 + -8.2002 -8.1651 -8.1370 -8.0534 -7.6258 -7.5978 -7.5793 -7.5372 + -6.8175 -6.8162 -6.7628 -6.6976 -6.1740 -6.0989 -6.0883 -6.0366 + -5.6245 -5.6170 -5.6090 -5.5834 -5.4033 -5.3879 -5.3651 -5.3403 + -5.0262 -4.9749 -4.9707 -4.9480 -4.8018 -4.7924 -4.7778 -4.7759 + -4.7380 -4.7294 -4.7161 -4.6449 -4.4078 -4.4019 -4.3819 -4.3772 + -4.1365 -4.1187 -4.0962 -4.0894 -3.8192 -3.8017 -3.7951 -3.7811 + -3.6779 -3.6244 -3.6192 -3.3956 -3.0786 -3.0304 -2.9851 -2.9667 + -2.9286 -2.9011 -2.8733 -2.7995 -1.2391 -1.2292 -1.2093 -1.1826 + -1.1593 -1.0339 -1.0306 -0.7513 0.2542 0.2584 0.3711 0.3780 + 0.4959 0.5321 0.6287 0.6905 1.0766 1.0971 1.1175 1.1287 + 1.1327 1.1538 + + the Fermi energy is -1.2169 ev + +! total energy = -474.09644679 Ry + Harris-Foulkes estimate = -474.09644687 Ry + estimated scf accuracy < 0.00000009 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -3027.47554420 Ry + hartree contribution = 1545.42537462 Ry + xc contribution = -255.84983413 Ry + ewald contribution = 1263.80675596 Ry + smearing contrib. (-TS) = -0.00319904 Ry + + convergence has been achieved in 16 iterations + + negative rho (up, down): 4.136E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00280882 -0.02381028 0.00784697 + atom 2 type 2 force = -0.00280882 0.02381045 0.00784694 + atom 3 type 2 force = 0.00249949 -0.02375768 0.00776927 + atom 4 type 2 force = 0.00249934 0.02375775 0.00776926 + atom 5 type 2 force = 0.00202429 -0.02369936 0.00776709 + atom 6 type 2 force = 0.00202427 0.02369922 0.00776712 + atom 7 type 2 force = -0.00238477 -0.02370894 0.00729235 + atom 8 type 2 force = -0.00238466 0.02370884 0.00729226 + atom 9 type 2 force = 0.00198075 -0.02364897 0.00774508 + atom 10 type 2 force = 0.00198073 0.02364884 0.00774526 + atom 11 type 2 force = -0.00203788 -0.02376405 0.00780222 + atom 12 type 2 force = -0.00203784 0.02376388 0.00780214 + atom 13 type 2 force = -0.00244026 -0.02398667 0.00787199 + atom 14 type 2 force = -0.00244034 0.02398675 0.00787218 + atom 15 type 2 force = 0.00299764 -0.02376768 0.00784967 + atom 16 type 2 force = 0.00299761 0.02376782 0.00784958 + atom 17 type 1 force = 0.00826203 -0.00000045 -0.00398524 + atom 18 type 1 force = -0.00761075 -0.00000002 -0.00473241 + atom 19 type 1 force = 0.00615928 0.00000030 -0.00447815 + atom 20 type 1 force = -0.00560605 0.00000005 -0.00489199 + atom 21 type 1 force = 0.00760513 -0.00000083 -0.00429034 + atom 22 type 1 force = -0.00882783 -0.00000007 -0.00414793 + atom 23 type 1 force = 0.00636140 0.00000060 -0.00574357 + atom 24 type 1 force = -0.00622110 -0.00000025 -0.00454682 + atom 25 type 1 force = -0.00046380 -0.00000079 -0.03645801 + atom 26 type 1 force = -0.00056870 -0.00000071 -0.03148681 + atom 27 type 1 force = 0.00136173 -0.00000063 -0.04071807 + atom 28 type 1 force = 0.00226436 -0.00000015 -0.03157693 + atom 29 type 1 force = 0.00431803 0.00000172 -0.03132154 + atom 30 type 1 force = -0.00091694 -0.00000327 -0.02434489 + atom 31 type 1 force = -0.00170728 0.00000560 -0.04052567 + atom 32 type 1 force = -0.00344431 0.00000037 -0.03387026 + atom 33 type 1 force = 0.00631945 0.00824624 0.05802797 + atom 34 type 1 force = -0.00073859 -0.00818946 0.06079458 + atom 35 type 1 force = 0.00073311 0.00595215 0.02013465 + atom 36 type 1 force = 0.00073900 -0.00595140 0.02013674 + atom 37 type 1 force = 0.00045046 -0.00037372 0.01670116 + atom 38 type 1 force = 0.00045270 0.00037650 0.01670575 + atom 39 type 1 force = -0.00073887 0.00819021 0.06080040 + atom 40 type 1 force = 0.00632555 -0.00825374 0.05802800 + atom 41 type 1 force = -0.06505646 0.01304144 -0.01749974 + atom 42 type 1 force = -0.05567665 -0.01153505 -0.01247161 + atom 43 type 1 force = 0.05559555 -0.00523026 -0.01462279 + atom 44 type 1 force = 0.05559776 0.00522825 -0.01462758 + atom 45 type 1 force = 0.05514587 -0.01371259 -0.01656494 + atom 46 type 1 force = 0.05514443 0.01370901 -0.01656794 + atom 47 type 1 force = -0.05567924 0.01153646 -0.01247572 + atom 48 type 1 force = -0.06506305 -0.01304229 -0.01749648 + atom 49 type 1 force = 0.03384407 -0.00000259 0.00719023 + atom 50 type 1 force = -0.03147829 0.00000090 -0.00170555 + atom 51 type 1 force = 0.03226365 0.00000728 -0.00439487 + atom 52 type 1 force = -0.02940994 -0.00000183 -0.00366747 + atom 53 type 1 force = 0.01323724 0.00000073 -0.00544409 + atom 54 type 1 force = -0.00987791 -0.00000226 0.00138591 + atom 55 type 1 force = 0.01383647 0.00000152 0.00810767 + atom 56 type 1 force = -0.01659225 0.00000314 -0.00724501 + + Total force = 0.225401 Total SCF correction = 0.000383 + + number of scf cycles = 22 + number of bfgs steps = 20 + + energy old = -474.0329101288 Ry + energy new = -474.0964467889 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.2274744078 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.623922541 0.373849305 0.169942649 +Si 0.125329456 0.125908148 0.169128413 +Si 0.375412044 0.124730930 0.172806553 +Si 0.375410550 0.375268749 0.172807104 +Si 0.875441298 0.125810372 0.173561610 +Si 0.875439717 0.374189219 0.173562389 +Si 0.125328968 0.374091821 0.169129201 +Si 0.623921281 0.126151610 0.169941324 +Si 0.757402745 0.376721762 0.266941586 +Si 0.253358397 0.124587332 0.261124972 +Si 0.497299166 0.124751896 0.261362778 +Si 0.497297669 0.375248239 0.261364910 +Si -0.002905832 0.124458201 0.261508875 +Si -0.002907470 0.375540952 0.261511245 +Si 0.253359336 0.375410718 0.261128126 +Si 0.757404505 0.123278106 0.266940039 +Si 0.036564754 0.000000172 0.345791480 +Si 0.208456699 -0.000000619 0.342231661 +Si 0.044537474 0.249998663 0.331309196 +Si 0.206254303 0.249998908 0.334470345 +Si 0.546584354 0.000000259 0.337313452 +Si 0.701013319 0.000000886 0.342534494 +Si 0.541987451 0.249999587 0.337211246 +Si 0.697804800 0.249999096 0.317492064 + + + + Writing output data file si.save + Check: negative starting charge= -0.004579 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004404 + + negative rho (up, down): 4.094E-03 0.000E+00 + + total cpu time spent up to now is 6295.6 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 18.0 + + negative rho (up, down): 3.978E-03 0.000E+00 + + total cpu time spent up to now is 6348.7 secs + + total energy = -474.14423398 Ry + Harris-Foulkes estimate = -474.15893972 Ry + estimated scf accuracy < 0.02416525 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.37E-05, avg # of iterations = 8.7 + + negative rho (up, down): 3.974E-03 0.000E+00 + + total cpu time spent up to now is 6376.0 secs + + total energy = -474.08411543 Ry + Harris-Foulkes estimate = -474.22202157 Ry + estimated scf accuracy < 1.26509883 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.37E-05, avg # of iterations = 9.8 + + negative rho (up, down): 3.968E-03 0.000E+00 + + total cpu time spent up to now is 6402.8 secs + + total energy = -474.14217755 Ry + Harris-Foulkes estimate = -474.16827270 Ry + estimated scf accuracy < 0.16041942 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.37E-05, avg # of iterations = 7.2 + + negative rho (up, down): 3.961E-03 0.000E+00 + + total cpu time spent up to now is 6424.6 secs + + total energy = -474.15171275 Ry + Harris-Foulkes estimate = -474.15902030 Ry + estimated scf accuracy < 0.03522753 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.37E-05, avg # of iterations = 3.3 + + negative rho (up, down): 3.954E-03 0.000E+00 + + total cpu time spent up to now is 6440.2 secs + + total energy = -474.15391734 Ry + Harris-Foulkes estimate = -474.15686254 Ry + estimated scf accuracy < 0.01385359 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.87E-06, avg # of iterations = 4.2 + + negative rho (up, down): 3.950E-03 0.000E+00 + + total cpu time spent up to now is 6456.0 secs + + total energy = -474.15514912 Ry + Harris-Foulkes estimate = -474.15617331 Ry + estimated scf accuracy < 0.00437735 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.49E-06, avg # of iterations = 2.7 + + negative rho (up, down): 3.948E-03 0.000E+00 + + total cpu time spent up to now is 6471.5 secs + + total energy = -474.15550928 Ry + Harris-Foulkes estimate = -474.15588682 Ry + estimated scf accuracy < 0.00163621 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.30E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.946E-03 0.000E+00 + + total cpu time spent up to now is 6486.1 secs + + total energy = -474.15565697 Ry + Harris-Foulkes estimate = -474.15579604 Ry + estimated scf accuracy < 0.00061012 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.47E-07, avg # of iterations = 2.5 + + negative rho (up, down): 3.945E-03 0.000E+00 + + total cpu time spent up to now is 6501.6 secs + + total energy = -474.15570485 Ry + Harris-Foulkes estimate = -474.15577622 Ry + estimated scf accuracy < 0.00031410 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.78E-07, avg # of iterations = 2.2 + + negative rho (up, down): 3.945E-03 0.000E+00 + + total cpu time spent up to now is 6516.5 secs + + total energy = -474.15573280 Ry + Harris-Foulkes estimate = -474.15575249 Ry + estimated scf accuracy < 0.00007065 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.01E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.944E-03 0.000E+00 + + total cpu time spent up to now is 6532.6 secs + + total energy = -474.15573963 Ry + Harris-Foulkes estimate = -474.15575298 Ry + estimated scf accuracy < 0.00006448 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.66E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.944E-03 0.000E+00 + + total cpu time spent up to now is 6547.3 secs + + total energy = -474.15574551 Ry + Harris-Foulkes estimate = -474.15574758 Ry + estimated scf accuracy < 0.00000710 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.03E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.944E-03 0.000E+00 + + total cpu time spent up to now is 6564.0 secs + + total energy = -474.15574582 Ry + Harris-Foulkes estimate = -474.15574740 Ry + estimated scf accuracy < 0.00000509 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.89E-09, avg # of iterations = 2.3 + + negative rho (up, down): 3.944E-03 0.000E+00 + + total cpu time spent up to now is 6579.8 secs + + total energy = -474.15574490 Ry + Harris-Foulkes estimate = -474.15574907 Ry + estimated scf accuracy < 0.00006069 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.89E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.944E-03 0.000E+00 + + total cpu time spent up to now is 6594.5 secs + + total energy = -474.15574690 Ry + Harris-Foulkes estimate = -474.15574700 Ry + estimated scf accuracy < 0.00000035 Ry + + iteration # 16 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.99E-10, avg # of iterations = 3.5 + + negative rho (up, down): 3.944E-03 0.000E+00 + + total cpu time spent up to now is 6612.9 secs + + total energy = -474.15574696 Ry + Harris-Foulkes estimate = -474.15574701 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 17 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.41E-11, avg # of iterations = 3.2 + + negative rho (up, down): 3.944E-03 0.000E+00 + + total cpu time spent up to now is 6630.5 secs + + total energy = -474.15574695 Ry + Harris-Foulkes estimate = -474.15574703 Ry + estimated scf accuracy < 0.00000059 Ry + + iteration # 18 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.41E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.944E-03 0.000E+00 + + total cpu time spent up to now is 6646.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0973 -12.6429 -12.5465 -11.7632 -11.4217 -11.3706 -11.3445 -11.2395 + -10.9894 -10.8980 -10.7810 -10.7572 -10.7081 -10.6951 -10.2653 -9.9422 + -9.8896 -9.7859 -9.7299 -9.5458 -9.4613 -9.3667 -9.2666 -9.1399 + -8.3159 -8.1293 -8.0274 -7.9838 -7.9405 -7.9323 -7.8800 -7.8288 + -7.7742 -7.4913 -7.3279 -7.0533 -6.7615 -6.5730 -6.3137 -6.2783 + -6.2175 -6.0920 -5.8055 -5.4044 -5.2245 -5.2225 -5.1355 -5.0783 + -5.0339 -4.9435 -4.6874 -4.6449 -4.5631 -4.4774 -4.4589 -4.3963 + -4.3817 -4.2702 -4.2021 -4.1206 -3.9929 -3.9503 -3.8797 -3.8699 + -3.7712 -3.7005 -3.6590 -3.6531 -3.5511 -3.4913 -3.3752 -3.2489 + -3.2181 -3.1324 -3.0958 -3.0324 -3.0155 -2.7562 -2.6005 -2.4484 + -2.4379 -2.3600 -2.3267 -2.1694 -1.9645 -1.8099 -1.7964 -1.5459 + -1.5155 -1.3441 -1.1195 -0.8057 -0.4720 -0.3915 -0.2124 -0.1969 + 0.0732 0.0813 0.1878 0.2705 0.3914 0.4680 0.5292 0.6887 + 0.7532 0.8353 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.9673 -12.5098 -12.4198 -11.9823 -11.6383 -11.4776 -11.4622 -11.2956 + -11.2452 -11.0090 -10.8875 -10.6455 -10.5416 -10.4842 -10.3121 -10.1587 + -9.7822 -9.6918 -9.6826 -9.6179 -9.5640 -9.4630 -9.3127 -8.6352 + -8.4557 -8.4156 -8.2718 -8.1691 -8.1161 -7.5795 -7.3725 -7.3430 + -7.2900 -7.2379 -7.1548 -6.8228 -6.6807 -6.5624 -5.8447 -5.8101 + -5.7894 -5.7395 -5.7199 -5.5739 -5.4911 -5.3553 -5.3111 -5.2637 + -5.1187 -5.0431 -4.8756 -4.7999 -4.7785 -4.7197 -4.5944 -4.5181 + -4.4753 -4.3782 -4.3581 -4.2653 -4.2339 -4.1941 -4.0690 -4.0098 + -3.9062 -3.8376 -3.7927 -3.7081 -3.5989 -3.5470 -3.4872 -3.4049 + -3.3569 -3.2564 -3.2367 -3.2139 -3.1625 -3.0768 -3.0289 -2.9522 + -2.8737 -2.8451 -2.4096 -2.3875 -1.8858 -1.7445 -1.7001 -1.4102 + -1.1937 -1.0814 -0.9879 -0.6442 -0.1682 -0.0883 -0.0256 0.1443 + 0.2753 0.3805 0.4246 0.5217 0.7314 0.9106 0.9726 1.0081 + 1.0582 1.1164 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6295 -12.5344 -12.1880 -12.0553 -12.0434 -12.0130 -11.3700 -11.2718 + -10.9967 -10.9302 -10.9119 -10.8552 -10.6567 -10.6238 -10.3162 -10.1926 + -9.8677 -9.8576 -9.5815 -9.5395 -9.3911 -9.3518 -9.2627 -9.1983 + -8.2284 -8.2235 -8.0016 -7.9986 -7.6958 -7.6873 -7.6513 -7.5983 + -6.6870 -6.6855 -6.6396 -6.5705 -6.3604 -6.3414 -5.8531 -5.7391 + -5.6852 -5.6540 -5.3978 -5.3441 -5.3266 -5.2834 -5.2632 -5.2441 + -5.1189 -5.0766 -5.0240 -5.0060 -4.9906 -4.9319 -4.8708 -4.8541 + -4.6533 -4.6282 -4.6168 -4.6034 -4.5902 -4.5788 -4.3205 -4.2948 + -4.1642 -4.1469 -3.9187 -3.8752 -3.8122 -3.7941 -3.5612 -3.5348 + -3.4895 -3.4322 -3.4070 -3.2964 -3.2955 -3.2270 -3.1435 -3.0835 + -3.0508 -3.0007 -2.3517 -2.3421 -1.4418 -1.4271 -1.4020 -1.3384 + -1.2770 -1.1969 -1.1158 -0.7557 0.0486 0.0779 0.1166 0.1564 + 0.4099 0.5078 0.5704 0.6389 0.9454 1.0092 1.1104 1.1443 + 1.1792 1.2404 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9825 -12.9572 -12.0586 -12.0139 -11.5529 -11.5077 -11.2239 -11.1999 + -11.1250 -11.0975 -10.7276 -10.6933 -10.1834 -10.1747 -10.1392 -10.1284 + -10.1215 -10.0966 -9.8792 -9.7989 -9.7569 -9.5217 -8.5899 -8.5879 + -8.4622 -8.3704 -8.0422 -8.0361 -7.9311 -7.9172 -7.8826 -7.8095 + -7.7745 -7.7615 -7.1800 -7.1248 -6.6877 -6.6120 -6.3133 -6.2780 + -6.1865 -6.1734 -5.7911 -5.6482 -5.2563 -5.1371 -5.0001 -4.9713 + -4.8920 -4.7860 -4.7727 -4.6887 -4.5334 -4.4848 -4.4594 -4.4367 + -4.4302 -4.3742 -4.1821 -4.1714 -3.8293 -3.8134 -3.7551 -3.6513 + -3.6509 -3.6083 -3.5921 -3.5634 -3.5178 -3.5139 -3.4477 -3.3447 + -3.3173 -3.2680 -3.2396 -3.2367 -2.9835 -2.9626 -2.8497 -2.7344 + -2.4569 -2.3745 -2.2681 -2.2113 -1.9332 -1.8530 -1.7588 -1.5649 + -1.4816 -1.3891 -1.0976 -0.8263 -0.4487 -0.2846 -0.0510 0.0076 + 0.2124 0.3260 0.4184 0.5062 0.5495 0.5806 0.6184 0.6537 + 0.7706 0.9113 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.8520 -12.8275 -11.9419 -11.9049 -11.8450 -11.8117 -11.4418 -11.3992 + -10.9542 -10.8908 -10.8495 -10.7982 -10.6001 -10.5782 -10.0254 -10.0087 + -9.9930 -9.9418 -9.6792 -9.6588 -9.4853 -9.3048 -9.1224 -9.0861 + -8.3051 -8.2962 -8.2376 -8.2164 -7.9413 -7.8065 -7.4142 -7.3647 + -7.2569 -7.2021 -7.0282 -6.9969 -6.6708 -6.5880 -5.9059 -5.8608 + -5.8076 -5.7341 -5.7042 -5.6688 -5.5416 -5.4599 -5.1520 -5.1205 + -5.0065 -4.9436 -4.8307 -4.8252 -4.7545 -4.7252 -4.5034 -4.4981 + -4.4706 -4.4472 -4.2207 -4.1621 -4.1580 -4.1238 -4.0670 -4.0650 + -3.9109 -3.8986 -3.8496 -3.7739 -3.6966 -3.5479 -3.4721 -3.4519 + -3.2920 -3.2536 -3.1961 -3.1626 -3.1239 -3.0868 -3.0455 -2.9949 + -2.9290 -2.8993 -2.7984 -2.6969 -1.8519 -1.7842 -1.6638 -1.4510 + -1.1102 -1.0670 -1.0316 -0.6771 -0.1256 0.0456 0.4183 0.4801 + 0.5083 0.6030 0.6780 0.7251 0.7814 0.8078 0.8640 0.9139 + 1.1859 1.2389 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5211 -12.4821 -12.4150 -12.3957 -11.5821 -11.5389 -11.4870 -11.4312 + -11.1856 -11.1304 -11.1203 -11.0683 -10.3406 -10.2934 -10.2608 -10.2316 + -9.6994 -9.6897 -9.6617 -9.6242 -9.4469 -9.4353 -9.3857 -9.3116 + -8.1588 -8.1284 -8.0596 -8.0102 -7.6543 -7.6407 -7.6341 -7.5768 + -6.8178 -6.7776 -6.7124 -6.6942 -6.1800 -6.0792 -6.0559 -5.9922 + -5.5713 -5.5634 -5.5510 -5.5098 -5.3118 -5.2904 -5.2532 -5.2162 + -5.0351 -4.9807 -4.9470 -4.9467 -4.7826 -4.7556 -4.7549 -4.7398 + -4.7395 -4.7213 -4.6970 -4.6619 -4.4219 -4.4113 -4.3800 -4.3772 + -4.1013 -4.1007 -4.0592 -4.0471 -3.7168 -3.7113 -3.7025 -3.6765 + -3.5734 -3.5415 -3.4797 -3.3363 -3.1161 -3.0636 -3.0505 -3.0034 + -2.9574 -2.9076 -2.8813 -2.8185 -1.3967 -1.3901 -1.3632 -1.3562 + -1.3298 -1.1943 -1.1527 -0.7774 0.4184 0.4420 0.4748 0.5235 + 0.5532 0.6344 0.7378 0.7704 1.0732 1.0991 1.1064 1.1321 + 1.1810 1.2009 + + the Fermi energy is -1.3665 ev + +! total energy = -474.15574696 Ry + Harris-Foulkes estimate = -474.15574700 Ry + estimated scf accuracy < 0.00000005 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -3019.47262124 Ry + hartree contribution = 1541.55249696 Ry + xc contribution = -255.81294594 Ry + ewald contribution = 1259.58105295 Ry + smearing contrib. (-TS) = -0.00372968 Ry + + convergence has been achieved in 18 iterations + + negative rho (up, down): 3.944E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00241036 -0.02365068 0.00790282 + atom 2 type 2 force = -0.00241028 0.02365098 0.00790289 + atom 3 type 2 force = 0.00195316 -0.02361963 0.00780673 + atom 4 type 2 force = 0.00195295 0.02361983 0.00780676 + atom 5 type 2 force = 0.00173196 -0.02361317 0.00789479 + atom 6 type 2 force = 0.00173210 0.02361300 0.00789478 + atom 7 type 2 force = -0.00238551 -0.02358650 0.00730047 + atom 8 type 2 force = -0.00238538 0.02358641 0.00730032 + atom 9 type 2 force = 0.00192284 -0.02357837 0.00779728 + atom 10 type 2 force = 0.00192290 0.02357829 0.00779748 + atom 11 type 2 force = -0.00196350 -0.02369396 0.00798012 + atom 12 type 2 force = -0.00196345 0.02369372 0.00798008 + atom 13 type 2 force = -0.00196870 -0.02390986 0.00793966 + atom 14 type 2 force = -0.00196887 0.02391005 0.00793992 + atom 15 type 2 force = 0.00269366 -0.02366513 0.00782630 + atom 16 type 2 force = 0.00269349 0.02366528 0.00782618 + atom 17 type 1 force = 0.00683980 -0.00000084 -0.00436883 + atom 18 type 1 force = -0.00626463 -0.00000038 -0.00512197 + atom 19 type 1 force = 0.00586298 0.00000070 -0.00444230 + atom 20 type 1 force = -0.00498008 0.00000026 -0.00499987 + atom 21 type 1 force = 0.00615932 -0.00000121 -0.00451762 + atom 22 type 1 force = -0.00799900 0.00000013 -0.00462840 + atom 23 type 1 force = 0.00620591 0.00000087 -0.00619465 + atom 24 type 1 force = -0.00627055 -0.00000034 -0.00486216 + atom 25 type 1 force = -0.00077785 -0.00000088 -0.04240920 + atom 26 type 1 force = -0.00031161 -0.00000184 -0.02893021 + atom 27 type 1 force = 0.00178830 0.00000090 -0.04821215 + atom 28 type 1 force = 0.00267083 -0.00000034 -0.02769088 + atom 29 type 1 force = 0.00593546 0.00000113 -0.03538182 + atom 30 type 1 force = -0.00119291 -0.00000312 -0.02118466 + atom 31 type 1 force = -0.00219581 0.00000685 -0.04762414 + atom 32 type 1 force = -0.00478034 0.00000043 -0.02827109 + atom 33 type 1 force = 0.01336389 0.00869022 0.04593954 + atom 34 type 1 force = -0.00144824 -0.00780106 0.04766663 + atom 35 type 1 force = -0.00021785 0.00456566 0.01888674 + atom 36 type 1 force = -0.00021055 -0.00456390 0.01888743 + atom 37 type 1 force = 0.00116257 -0.00276047 0.01299458 + atom 38 type 1 force = 0.00116459 0.00276298 0.01299789 + atom 39 type 1 force = -0.00144764 0.00780029 0.04767533 + atom 40 type 1 force = 0.01337481 -0.00869811 0.04593943 + atom 41 type 1 force = -0.05780072 0.01517092 -0.00389069 + atom 42 type 1 force = -0.04197872 -0.01122516 0.01574072 + atom 43 type 1 force = 0.04273546 -0.00273335 0.01270178 + atom 44 type 1 force = 0.04274092 0.00273194 0.01269312 + atom 45 type 1 force = 0.04325136 -0.01569546 0.01114537 + atom 46 type 1 force = 0.04325291 0.01569192 0.01114072 + atom 47 type 1 force = -0.04198465 0.01122698 0.01573246 + atom 48 type 1 force = -0.05780900 -0.01517103 -0.00388842 + atom 49 type 1 force = 0.01928424 -0.00000222 -0.01169631 + atom 50 type 1 force = -0.01895226 0.00000182 -0.02448419 + atom 51 type 1 force = 0.02972920 0.00000656 -0.02005008 + atom 52 type 1 force = -0.02421757 -0.00000250 -0.01948785 + atom 53 type 1 force = -0.00940431 0.00000050 -0.02582037 + atom 54 type 1 force = 0.01592938 -0.00000249 -0.01096025 + atom 55 type 1 force = 0.00723558 0.00000076 -0.00501081 + atom 56 type 1 force = -0.01759028 0.00000265 -0.01090941 + + Total force = 0.189167 Total SCF correction = 0.000245 + + number of scf cycles = 23 + number of bfgs steps = 21 + + energy old = -474.0964467889 Ry + energy new = -474.1557469560 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.1082274481 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624463504 0.373772662 0.169964527 +Si 0.125304202 0.125982165 0.169021804 +Si 0.375448393 0.124591022 0.173155683 +Si 0.375446995 0.375408673 0.173156270 +Si 0.875610021 0.125573805 0.173819377 +Si 0.875608109 0.374425786 0.173820217 +Si 0.125303596 0.374017759 0.169023117 +Si 0.624462513 0.126228136 0.169962985 +Si 0.755116678 0.378099352 0.265002730 +Si 0.250955153 0.124002396 0.259541172 +Si 0.499786718 0.124651346 0.259678276 +Si 0.499785348 0.375348820 0.259680304 +Si -0.000419744 0.123390786 0.259863391 +Si -0.000421735 0.376608181 0.259865944 +Si 0.250956068 0.375995172 0.259544532 +Si 0.755118300 0.121900577 0.265000848 +Si 0.038033540 0.000000058 0.348684475 +Si 0.206204044 -0.000000770 0.343885901 +Si 0.046348270 0.249998705 0.332175409 +Si 0.204479366 0.249998564 0.336043486 +Si 0.548041172 0.000000354 0.338467626 +Si 0.698827657 0.000000966 0.345522592 +Si 0.543220674 0.249999495 0.339454722 +Si 0.695037727 0.249999095 0.316714194 + + + + Writing output data file si.save + Check: negative starting charge= -0.004404 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004362 + + negative rho (up, down): 3.962E-03 0.000E+00 + + total cpu time spent up to now is 6652.6 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + c_bands: 2 eigenvalues not converged + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 17.2 + + negative rho (up, down): 3.920E-03 0.000E+00 + + total cpu time spent up to now is 6697.0 secs + + total energy = -474.16687484 Ry + Harris-Foulkes estimate = -474.17409738 Ry + estimated scf accuracy < 0.01099971 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.25E-06, avg # of iterations = 6.7 + + negative rho (up, down): 3.920E-03 0.000E+00 + + total cpu time spent up to now is 6721.6 secs + + total energy = -474.15747252 Ry + Harris-Foulkes estimate = -474.18357305 Ry + estimated scf accuracy < 0.10684720 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.25E-06, avg # of iterations = 8.2 + + negative rho (up, down): 3.918E-03 0.000E+00 + + total cpu time spent up to now is 6746.7 secs + + total energy = -474.16054182 Ry + Harris-Foulkes estimate = -474.18475653 Ry + estimated scf accuracy < 0.27720398 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.25E-06, avg # of iterations = 6.8 + + negative rho (up, down): 3.916E-03 0.000E+00 + + total cpu time spent up to now is 6767.7 secs + + total energy = -474.17045258 Ry + Harris-Foulkes estimate = -474.17389127 Ry + estimated scf accuracy < 0.02065112 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.25E-06, avg # of iterations = 2.2 + + negative rho (up, down): 3.913E-03 0.000E+00 + + total cpu time spent up to now is 6782.8 secs + + total energy = -474.17178032 Ry + Harris-Foulkes estimate = -474.17238454 Ry + estimated scf accuracy < 0.00184989 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.05E-06, avg # of iterations = 4.0 + + negative rho (up, down): 3.911E-03 0.000E+00 + + total cpu time spent up to now is 6800.6 secs + + total energy = -474.17190428 Ry + Harris-Foulkes estimate = -474.17251579 Ry + estimated scf accuracy < 0.00333043 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.05E-06, avg # of iterations = 2.0 + + negative rho (up, down): 3.910E-03 0.000E+00 + + total cpu time spent up to now is 6815.5 secs + + total energy = -474.17212361 Ry + Harris-Foulkes estimate = -474.17228569 Ry + estimated scf accuracy < 0.00075551 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.29E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.909E-03 0.000E+00 + + total cpu time spent up to now is 6830.1 secs + + total energy = -474.17219702 Ry + Harris-Foulkes estimate = -474.17223096 Ry + estimated scf accuracy < 0.00014019 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.97E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.909E-03 0.000E+00 + + total cpu time spent up to now is 6846.4 secs + + total energy = -474.17220920 Ry + Harris-Foulkes estimate = -474.17223801 Ry + estimated scf accuracy < 0.00016735 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.97E-08, avg # of iterations = 1.3 + + negative rho (up, down): 3.909E-03 0.000E+00 + + total cpu time spent up to now is 6860.4 secs + + total energy = -474.17222193 Ry + Harris-Foulkes estimate = -474.17222447 Ry + estimated scf accuracy < 0.00000686 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.90E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.908E-03 0.000E+00 + + total cpu time spent up to now is 6879.8 secs + + total energy = -474.17222295 Ry + Harris-Foulkes estimate = -474.17222484 Ry + estimated scf accuracy < 0.00000581 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.30E-09, avg # of iterations = 2.7 + + negative rho (up, down): 3.908E-03 0.000E+00 + + total cpu time spent up to now is 6895.6 secs + + total energy = -474.17222368 Ry + Harris-Foulkes estimate = -474.17222413 Ry + estimated scf accuracy < 0.00000135 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.67E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.908E-03 0.000E+00 + + total cpu time spent up to now is 6912.3 secs + + total energy = -474.17222319 Ry + Harris-Foulkes estimate = -474.17222443 Ry + estimated scf accuracy < 0.00001298 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.67E-10, avg # of iterations = 2.3 + + negative rho (up, down): 3.908E-03 0.000E+00 + + total cpu time spent up to now is 6928.0 secs + + total energy = -474.17222339 Ry + Harris-Foulkes estimate = -474.17222456 Ry + estimated scf accuracy < 0.00001358 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.67E-10, avg # of iterations = 2.3 + + negative rho (up, down): 3.908E-03 0.000E+00 + + total cpu time spent up to now is 6943.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1064 -12.6870 -12.5135 -11.7774 -11.3946 -11.3623 -11.3577 -11.2325 + -10.9262 -10.8436 -10.7958 -10.7497 -10.7244 -10.6783 -10.2453 -10.0121 + -9.9107 -9.7920 -9.6906 -9.5782 -9.4886 -9.3589 -9.2581 -9.1155 + -8.2725 -8.1037 -8.0303 -7.9392 -7.9286 -7.8840 -7.8294 -7.7128 + -7.6692 -7.5875 -7.2777 -7.1427 -6.7751 -6.5761 -6.3024 -6.2668 + -6.2100 -6.0825 -5.8515 -5.4018 -5.2267 -5.2125 -5.1252 -5.0925 + -5.0298 -4.9306 -4.6902 -4.6364 -4.6123 -4.4546 -4.4378 -4.4126 + -4.3739 -4.2595 -4.2267 -4.0734 -3.9957 -3.9557 -3.9197 -3.8427 + -3.7718 -3.7253 -3.6852 -3.6770 -3.5782 -3.4631 -3.3565 -3.2463 + -3.1925 -3.1134 -3.0865 -3.0252 -2.9779 -2.8296 -2.5932 -2.4428 + -2.3615 -2.2919 -2.2274 -2.0404 -2.0143 -1.8480 -1.8223 -1.6401 + -1.5423 -1.4301 -1.1509 -0.8175 -0.4819 -0.4280 -0.2204 -0.2020 + 0.0915 0.0975 0.2681 0.3310 0.4424 0.5804 0.6235 0.7043 + 0.7978 0.8493 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.9764 -12.5544 -12.3868 -11.9914 -11.6518 -11.5113 -11.4418 -11.2708 + -11.2399 -11.0078 -10.8270 -10.5821 -10.5445 -10.4466 -10.3125 -10.1368 + -9.8091 -9.7171 -9.6663 -9.6234 -9.5575 -9.4304 -9.3711 -8.5769 + -8.4740 -8.4005 -8.2494 -8.1221 -8.0856 -7.6815 -7.3324 -7.3215 + -7.2660 -7.2385 -7.1484 -6.7526 -6.6922 -6.5611 -5.8363 -5.8010 + -5.7903 -5.7619 -5.7317 -5.5705 -5.4699 -5.3590 -5.3094 -5.2451 + -5.1082 -5.0107 -4.9071 -4.8287 -4.7870 -4.7283 -4.5647 -4.5398 + -4.4521 -4.3568 -4.3452 -4.2478 -4.2303 -4.1510 -4.0607 -3.9884 + -3.9045 -3.8462 -3.8130 -3.7049 -3.5959 -3.5364 -3.4804 -3.3807 + -3.3578 -3.2663 -3.2439 -3.2017 -3.1745 -3.0314 -2.9731 -2.9184 + -2.8474 -2.7284 -2.4079 -2.4051 -1.9438 -1.7933 -1.7326 -1.4535 + -1.2889 -1.1316 -1.0689 -0.6639 -0.1651 -0.0988 0.0448 0.1070 + 0.4016 0.4089 0.4517 0.5294 0.7721 0.9005 0.9610 0.9808 + 1.0867 1.1124 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6369 -12.5454 -12.2336 -12.0658 -12.0145 -12.0132 -11.3776 -11.2830 + -10.9872 -10.9102 -10.8982 -10.8550 -10.5992 -10.5746 -10.2397 -10.1535 + -9.8463 -9.8307 -9.6147 -9.5948 -9.4136 -9.3751 -9.2062 -9.1572 + -8.2132 -8.2077 -8.0719 -8.0439 -7.7430 -7.6713 -7.6176 -7.6016 + -6.6856 -6.6756 -6.6378 -6.5536 -6.3590 -6.3372 -5.8563 -5.7368 + -5.6583 -5.6355 -5.3955 -5.3360 -5.3094 -5.2517 -5.2377 -5.2146 + -5.1301 -5.0820 -4.9921 -4.9566 -4.9475 -4.9239 -4.8895 -4.8846 + -4.6643 -4.6331 -4.6229 -4.5990 -4.5607 -4.5510 -4.3068 -4.2746 + -4.1518 -4.1219 -3.8583 -3.8141 -3.7814 -3.7650 -3.5651 -3.5571 + -3.4705 -3.4617 -3.3981 -3.2763 -3.2382 -3.2148 -3.1306 -3.1019 + -3.0409 -2.9954 -2.3595 -2.3507 -1.5227 -1.5149 -1.4707 -1.4124 + -1.3516 -1.2128 -1.1673 -0.7415 0.0654 0.1008 0.2072 0.2225 + 0.3664 0.4817 0.5443 0.6263 1.0164 1.0743 1.1000 1.1268 + 1.1697 1.2203 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9978 -12.9631 -12.0700 -12.0193 -11.5232 -11.4798 -11.2343 -11.2094 + -11.1200 -11.0906 -10.6655 -10.6354 -10.2060 -10.1897 -10.1420 -10.1219 + -10.1167 -10.0830 -9.9272 -9.8066 -9.7650 -9.5505 -8.5779 -8.5767 + -8.4303 -8.3436 -8.0238 -8.0098 -7.9091 -7.8744 -7.8297 -7.7830 + -7.6875 -7.6704 -7.2461 -7.1842 -6.7064 -6.6222 -6.3035 -6.2660 + -6.1765 -6.1627 -5.7903 -5.6472 -5.2460 -5.1213 -5.0054 -4.9732 + -4.9389 -4.8282 -4.7852 -4.6865 -4.5523 -4.5184 -4.4411 -4.4019 + -4.3871 -4.3132 -4.1711 -4.1596 -3.8614 -3.8478 -3.7363 -3.6750 + -3.6441 -3.6279 -3.5721 -3.5680 -3.5127 -3.5080 -3.5035 -3.3858 + -3.3062 -3.2427 -3.2262 -3.2227 -2.9621 -2.9415 -2.8616 -2.7518 + -2.3781 -2.3180 -2.1507 -2.0867 -1.9841 -1.8850 -1.7821 -1.6090 + -1.5601 -1.4694 -1.1270 -0.8357 -0.4450 -0.2734 -0.0600 -0.0019 + 0.2335 0.3273 0.5278 0.5607 0.5650 0.5767 0.6263 0.6636 + 0.8461 0.9265 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.8671 -12.8335 -11.9560 -11.9128 -11.8532 -11.8165 -11.4133 -11.3723 + -10.9837 -10.9155 -10.8172 -10.7619 -10.5430 -10.5253 -10.0031 -9.9935 + -9.9816 -9.9265 -9.6896 -9.6748 -9.5453 -9.3530 -9.0863 -9.0523 + -8.2936 -8.2827 -8.2054 -8.1801 -7.9461 -7.8001 -7.3842 -7.3365 + -7.3148 -7.2494 -6.9663 -6.9395 -6.6800 -6.5907 -5.8970 -5.8489 + -5.8090 -5.7231 -5.6935 -5.6669 -5.5271 -5.4464 -5.1285 -5.0946 + -5.0358 -4.9754 -4.8672 -4.8646 -4.7532 -4.7194 -4.4997 -4.4794 + -4.4601 -4.4269 -4.2038 -4.1548 -4.1370 -4.0921 -4.0615 -4.0579 + -3.8940 -3.8790 -3.8386 -3.7779 -3.6964 -3.5490 -3.4655 -3.4437 + -3.2800 -3.2429 -3.2010 -3.1855 -3.1248 -3.0867 -2.9841 -2.9641 + -2.8876 -2.8440 -2.7508 -2.6933 -1.9133 -1.8279 -1.6908 -1.4927 + -1.1994 -1.1651 -1.0675 -0.6931 -0.1174 0.0642 0.4545 0.5291 + 0.5766 0.6812 0.6968 0.7714 0.7917 0.8217 0.8641 0.9049 + 1.1649 1.2189 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5336 -12.4891 -12.4259 -12.4071 -11.5918 -11.5413 -11.5097 -11.4484 + -11.1529 -11.1009 -11.0938 -11.0442 -10.2865 -10.2476 -10.2299 -10.1963 + -9.6710 -9.6564 -9.6410 -9.6064 -9.4737 -9.4638 -9.4036 -9.3270 + -8.1713 -8.1383 -8.0715 -8.0175 -7.6590 -7.6544 -7.6425 -7.5878 + -6.8124 -6.7591 -6.6947 -6.6945 -6.1824 -6.0789 -6.0550 -5.9893 + -5.5437 -5.5340 -5.5328 -5.4808 -5.2933 -5.2711 -5.2205 -5.1832 + -5.0288 -4.9849 -4.9542 -4.9275 -4.7864 -4.7581 -4.7414 -4.7373 + -4.7286 -4.7094 -4.6914 -4.6658 -4.4234 -4.4157 -4.3812 -4.3808 + -4.0878 -4.0815 -4.0428 -4.0320 -3.6607 -3.6519 -3.6407 -3.6093 + -3.5503 -3.5015 -3.4411 -3.3364 -3.1341 -3.0939 -3.0752 -3.0239 + -2.9623 -2.8933 -2.8828 -2.8203 -1.4753 -1.4633 -1.4480 -1.4342 + -1.3911 -1.2091 -1.2029 -0.7645 0.4366 0.5085 0.5133 0.5633 + 0.6377 0.6497 0.7318 0.7816 1.0497 1.0852 1.0980 1.1263 + 1.1842 1.1997 + + the Fermi energy is -1.4364 ev + +! total energy = -474.17222391 Ry + Harris-Foulkes estimate = -474.17222398 Ry + estimated scf accuracy < 0.00000008 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -3018.75964821 Ry + hartree contribution = 1541.24398403 Ry + xc contribution = -255.83116732 Ry + ewald contribution = 1259.17860336 Ry + smearing contrib. (-TS) = -0.00399577 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 3.908E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00236068 -0.02361402 0.00788701 + atom 2 type 2 force = -0.00236065 0.02361432 0.00788707 + atom 3 type 2 force = 0.00203038 -0.02359742 0.00782875 + atom 4 type 2 force = 0.00203014 0.02359760 0.00782884 + atom 5 type 2 force = 0.00188213 -0.02356991 0.00789866 + atom 6 type 2 force = 0.00188233 0.02356973 0.00789869 + atom 7 type 2 force = -0.00237565 -0.02352544 0.00736173 + atom 8 type 2 force = -0.00237561 0.02352530 0.00736157 + atom 9 type 2 force = 0.00202232 -0.02356657 0.00782506 + atom 10 type 2 force = 0.00202240 0.02356647 0.00782533 + atom 11 type 2 force = -0.00205052 -0.02368385 0.00800951 + atom 12 type 2 force = -0.00205054 0.02368358 0.00800941 + atom 13 type 2 force = -0.00190624 -0.02386903 0.00798491 + atom 14 type 2 force = -0.00190644 0.02386922 0.00798519 + atom 15 type 2 force = 0.00282226 -0.02363689 0.00779394 + atom 16 type 2 force = 0.00282212 0.02363698 0.00779387 + atom 17 type 1 force = 0.00693437 -0.00000114 -0.00464957 + atom 18 type 1 force = -0.00644484 -0.00000051 -0.00523958 + atom 19 type 1 force = 0.00636986 0.00000074 -0.00464173 + atom 20 type 1 force = -0.00533751 0.00000047 -0.00522047 + atom 21 type 1 force = 0.00630436 -0.00000118 -0.00462203 + atom 22 type 1 force = -0.00829582 -0.00000002 -0.00485975 + atom 23 type 1 force = 0.00650989 0.00000065 -0.00640324 + atom 24 type 1 force = -0.00653108 -0.00000030 -0.00513139 + atom 25 type 1 force = -0.00075717 -0.00000214 -0.04376974 + atom 26 type 1 force = -0.00000271 -0.00000182 -0.02887487 + atom 27 type 1 force = 0.00238993 0.00000193 -0.05010651 + atom 28 type 1 force = 0.00265557 -0.00000008 -0.02602729 + atom 29 type 1 force = 0.00652111 0.00000011 -0.03713670 + atom 30 type 1 force = -0.00096432 -0.00000320 -0.02231071 + atom 31 type 1 force = -0.00259699 0.00000704 -0.04970392 + atom 32 type 1 force = -0.00507487 0.00000053 -0.02617584 + atom 33 type 1 force = 0.01554521 0.01034372 0.03481708 + atom 34 type 1 force = -0.00165148 -0.00836479 0.03720295 + atom 35 type 1 force = -0.00062791 0.00509006 0.02185538 + atom 36 type 1 force = -0.00062172 -0.00508884 0.02185610 + atom 37 type 1 force = 0.00236541 -0.00227402 0.01603764 + atom 38 type 1 force = 0.00236864 0.00227658 0.01603955 + atom 39 type 1 force = -0.00165083 0.00836444 0.03721122 + atom 40 type 1 force = 0.01555664 -0.01035078 0.03481861 + atom 41 type 1 force = -0.05434145 0.00890278 0.00734079 + atom 42 type 1 force = -0.03165746 -0.00808657 0.02930381 + atom 43 type 1 force = 0.03269400 0.00020833 0.02614661 + atom 44 type 1 force = 0.03270017 -0.00020946 0.02613806 + atom 45 type 1 force = 0.03394501 -0.01195088 0.02544450 + atom 46 type 1 force = 0.03394792 0.01194847 0.02543859 + atom 47 type 1 force = -0.03166368 0.00808824 0.02929516 + atom 48 type 1 force = -0.05434884 -0.00890308 0.00734241 + atom 49 type 1 force = 0.01142004 -0.00000118 -0.01980506 + atom 50 type 1 force = -0.01318606 0.00000140 -0.03485130 + atom 51 type 1 force = 0.01791837 0.00000494 -0.03077753 + atom 52 type 1 force = -0.01263068 -0.00000175 -0.02871999 + atom 53 type 1 force = -0.02323396 0.00000005 -0.03538964 + atom 54 type 1 force = 0.03263117 -0.00000217 -0.01711839 + atom 55 type 1 force = -0.00682226 0.00000082 -0.01117754 + atom 56 type 1 force = -0.00046378 0.00000255 -0.01875520 + + Total force = 0.181200 Total SCF correction = 0.000295 + + number of scf cycles = 24 + number of bfgs steps = 22 + + energy old = -474.1557469560 Ry + energy new = -474.1722239132 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.0902389607 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.625373371 0.373846802 0.170490758 +Si 0.125233962 0.125984761 0.169497721 +Si 0.375418467 0.124465479 0.173272527 +Si 0.375417324 0.375534355 0.173273026 +Si 0.875778771 0.125242346 0.173613390 +Si 0.875776799 0.374757298 0.173614221 +Si 0.125233355 0.374015039 0.169499508 +Si 0.625372972 0.126153787 0.170489187 +Si 0.753941745 0.379107531 0.263879943 +Si 0.250421669 0.123486657 0.259805816 +Si 0.500409839 0.124699478 0.259763387 +Si 0.500408812 0.375300724 0.259765039 +Si 0.000234998 0.122408062 0.260005976 +Si 0.000233128 0.377590791 0.260008481 +Si 0.250422301 0.376510788 0.259808955 +Si 0.753943058 0.120892432 0.263877890 +Si 0.038927903 -0.000000039 0.349069081 +Si 0.204750119 -0.000000715 0.343211800 +Si 0.049058273 0.249998818 0.331841679 +Si 0.202319711 0.249998352 0.336052227 +Si 0.547915884 0.000000417 0.337735231 +Si 0.698999780 0.000000918 0.346516442 +Si 0.544496589 0.249999420 0.340254040 +Si 0.691959301 0.249999152 0.316486870 + + + + Writing output data file si.save + Check: negative starting charge= -0.004362 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004349 + + negative rho (up, down): 3.898E-03 0.000E+00 + + total cpu time spent up to now is 6949.3 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.8 + + negative rho (up, down): 3.888E-03 0.000E+00 + + total cpu time spent up to now is 6982.7 secs + + total energy = -474.18005306 Ry + Harris-Foulkes estimate = -474.18551151 Ry + estimated scf accuracy < 0.00752569 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.28E-06, avg # of iterations = 7.7 + + negative rho (up, down): 3.890E-03 0.000E+00 + + total cpu time spent up to now is 7009.5 secs + + total energy = -474.16284750 Ry + Harris-Foulkes estimate = -474.20399922 Ry + estimated scf accuracy < 0.29722152 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.28E-06, avg # of iterations = 7.8 + + negative rho (up, down): 3.889E-03 0.000E+00 + + total cpu time spent up to now is 7035.1 secs + + total energy = -474.17550848 Ry + Harris-Foulkes estimate = -474.19206572 Ry + estimated scf accuracy < 0.18629980 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.28E-06, avg # of iterations = 6.7 + + negative rho (up, down): 3.888E-03 0.000E+00 + + total cpu time spent up to now is 7056.3 secs + + total energy = -474.18343811 Ry + Harris-Foulkes estimate = -474.18521899 Ry + estimated scf accuracy < 0.00956930 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.28E-06, avg # of iterations = 2.0 + + negative rho (up, down): 3.887E-03 0.000E+00 + + total cpu time spent up to now is 7071.3 secs + + total energy = -474.18408687 Ry + Harris-Foulkes estimate = -474.18449494 Ry + estimated scf accuracy < 0.00193526 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.10E-06, avg # of iterations = 2.5 + + negative rho (up, down): 3.886E-03 0.000E+00 + + total cpu time spent up to now is 7086.7 secs + + total energy = -474.18423215 Ry + Harris-Foulkes estimate = -474.18445081 Ry + estimated scf accuracy < 0.00139113 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.90E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.885E-03 0.000E+00 + + total cpu time spent up to now is 7101.2 secs + + total energy = -474.18430207 Ry + Harris-Foulkes estimate = -474.18437093 Ry + estimated scf accuracy < 0.00033679 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.91E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.885E-03 0.000E+00 + + total cpu time spent up to now is 7115.8 secs + + total energy = -474.18433284 Ry + Harris-Foulkes estimate = -474.18435763 Ry + estimated scf accuracy < 0.00013225 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.51E-08, avg # of iterations = 2.2 + + negative rho (up, down): 3.885E-03 0.000E+00 + + total cpu time spent up to now is 7130.5 secs + + total energy = -474.18434282 Ry + Harris-Foulkes estimate = -474.18435114 Ry + estimated scf accuracy < 0.00003171 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.80E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.885E-03 0.000E+00 + + total cpu time spent up to now is 7146.6 secs + + total energy = -474.18434699 Ry + Harris-Foulkes estimate = -474.18434892 Ry + estimated scf accuracy < 0.00000572 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.25E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.885E-03 0.000E+00 + + total cpu time spent up to now is 7163.5 secs + + total energy = -474.18434766 Ry + Harris-Foulkes estimate = -474.18434864 Ry + estimated scf accuracy < 0.00000308 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.75E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.885E-03 0.000E+00 + + total cpu time spent up to now is 7179.9 secs + + total energy = -474.18434804 Ry + Harris-Foulkes estimate = -474.18434847 Ry + estimated scf accuracy < 0.00000156 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.89E-10, avg # of iterations = 2.3 + + negative rho (up, down): 3.885E-03 0.000E+00 + + total cpu time spent up to now is 7195.3 secs + + total energy = -474.18434815 Ry + Harris-Foulkes estimate = -474.18434836 Ry + estimated scf accuracy < 0.00000197 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.89E-10, avg # of iterations = 1.7 + + negative rho (up, down): 3.885E-03 0.000E+00 + + total cpu time spent up to now is 7209.3 secs + + total energy = -474.18434825 Ry + Harris-Foulkes estimate = -474.18434831 Ry + estimated scf accuracy < 0.00000033 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.87E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.885E-03 0.000E+00 + + total cpu time spent up to now is 7223.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1155 -12.7098 -12.5077 -11.8089 -11.3863 -11.3646 -11.3621 -11.2260 + -10.9081 -10.8289 -10.8232 -10.7517 -10.7113 -10.6658 -10.2377 -10.0640 + -9.9359 -9.8002 -9.6922 -9.6646 -9.4960 -9.3551 -9.2533 -9.1103 + -8.2656 -8.0995 -8.0225 -7.9420 -7.8948 -7.8670 -7.8374 -7.7071 + -7.6380 -7.6168 -7.2662 -7.1684 -6.7650 -6.5775 -6.2944 -6.2656 + -6.2081 -6.0789 -5.8499 -5.4176 -5.2218 -5.2208 -5.1419 -5.1132 + -5.0241 -4.9391 -4.7233 -4.6371 -4.6244 -4.4537 -4.4246 -4.4205 + -4.3665 -4.2566 -4.2289 -4.0591 -3.9975 -3.9512 -3.9285 -3.8431 + -3.7752 -3.7220 -3.7028 -3.6815 -3.5858 -3.4900 -3.3613 -3.2532 + -3.1969 -3.1013 -3.0819 -3.0526 -2.9704 -2.8509 -2.5879 -2.4403 + -2.3181 -2.2779 -2.2091 -2.0475 -2.0197 -1.8866 -1.8010 -1.6820 + -1.5403 -1.4688 -1.1086 -0.7977 -0.4931 -0.4562 -0.2705 -0.1909 + 0.0964 0.0993 0.2956 0.3383 0.4831 0.6036 0.6513 0.7294 + 0.8181 0.8533 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.9852 -12.5773 -12.3807 -11.9996 -11.6815 -11.5316 -11.4343 -11.2671 + -11.2342 -11.0173 -10.8103 -10.5704 -10.5459 -10.4349 -10.3156 -10.1288 + -9.8322 -9.7293 -9.6677 -9.6436 -9.5563 -9.4457 -9.4227 -8.5704 + -8.4806 -8.3908 -8.2441 -8.1131 -8.0812 -7.7333 -7.3252 -7.3116 + -7.2693 -7.2518 -7.1275 -6.7378 -6.6799 -6.5591 -5.8298 -5.7987 + -5.7906 -5.7590 -5.7346 -5.5909 -5.4724 -5.3785 -5.3037 -5.2360 + -5.1192 -5.0100 -4.9226 -4.8484 -4.7885 -4.7229 -4.5624 -4.5401 + -4.4522 -4.3644 -4.3364 -4.2559 -4.2279 -4.1351 -4.0607 -3.9858 + -3.9046 -3.8569 -3.8048 -3.7206 -3.6372 -3.5317 -3.4757 -3.3800 + -3.3614 -3.2716 -3.2525 -3.2081 -3.1754 -3.0300 -2.9464 -2.9020 + -2.8571 -2.7061 -2.4076 -2.4058 -1.9745 -1.8278 -1.7155 -1.4670 + -1.3107 -1.1387 -1.0456 -0.6518 -0.1604 -0.1248 0.0385 0.0848 + 0.4066 0.4413 0.4797 0.5350 0.7805 0.8955 0.9439 0.9677 + 1.0851 1.1008 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6416 -12.5577 -12.2574 -12.0856 -12.0196 -11.9968 -11.4057 -11.3064 + -10.9965 -10.8996 -10.8922 -10.8519 -10.5742 -10.5704 -10.1961 -10.1665 + -9.8334 -9.8304 -9.6608 -9.6058 -9.4357 -9.3923 -9.1793 -9.1726 + -8.2229 -8.1970 -8.1391 -8.0555 -7.7551 -7.6873 -7.5993 -7.5987 + -6.6756 -6.6735 -6.6452 -6.5138 -6.3772 -6.3566 -5.8577 -5.7265 + -5.6460 -5.6319 -5.4092 -5.3489 -5.3233 -5.2477 -5.2440 -5.2264 + -5.1253 -5.0815 -4.9760 -4.9380 -4.9366 -4.9129 -4.8991 -4.8923 + -4.6626 -4.6362 -4.6346 -4.5966 -4.5487 -4.5478 -4.3242 -4.2661 + -4.1588 -4.1139 -3.8349 -3.8060 -3.7763 -3.7589 -3.5685 -3.5545 + -3.4794 -3.4637 -3.4181 -3.3085 -3.2371 -3.1995 -3.1418 -3.1215 + -3.0334 -2.9962 -2.3590 -2.3536 -1.5546 -1.5384 -1.4770 -1.4443 + -1.3605 -1.1876 -1.1515 -0.7118 0.0677 0.1087 0.2316 0.2707 + 0.3742 0.4283 0.4902 0.6051 1.0366 1.0835 1.1061 1.1260 + 1.1657 1.1878 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0119 -12.9689 -12.0890 -12.0320 -11.5081 -11.4846 -11.2395 -11.2174 + -11.1148 -11.0885 -10.6459 -10.6260 -10.2102 -10.2021 -10.1579 -10.1217 + -10.1046 -10.0821 -9.9539 -9.8269 -9.7867 -9.6346 -8.5730 -8.5705 + -8.4068 -8.3514 -8.0189 -7.9964 -7.9205 -7.8503 -7.8250 -7.8048 + -7.6652 -7.6372 -7.2653 -7.1982 -6.7016 -6.6194 -6.2965 -6.2658 + -6.1731 -6.1599 -5.7859 -5.6659 -5.2483 -5.1384 -5.0064 -4.9750 + -4.9365 -4.8452 -4.7985 -4.7098 -4.5612 -4.5301 -4.4372 -4.4007 + -4.3674 -4.3016 -4.1696 -4.1538 -3.8796 -3.8565 -3.7457 -3.6727 + -3.6396 -3.6371 -3.5825 -3.5715 -3.5133 -3.5127 -3.5122 -3.4118 + -3.3003 -3.2377 -3.2370 -3.2269 -2.9561 -2.9372 -2.8636 -2.7753 + -2.3241 -2.3133 -2.1298 -2.0687 -2.0167 -1.9199 -1.7575 -1.6414 + -1.5721 -1.5059 -1.0822 -0.8203 -0.4514 -0.3089 -0.0566 -0.0093 + 0.2420 0.3217 0.5584 0.5596 0.5641 0.5673 0.6437 0.6849 + 0.8664 0.9403 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.8809 -12.8390 -11.9778 -11.9272 -11.8580 -11.8204 -11.3992 -11.3769 + -11.0076 -10.9390 -10.7934 -10.7485 -10.5263 -10.5174 -10.0030 -9.9855 + -9.9774 -9.9372 -9.6936 -9.6904 -9.5883 -9.4186 -9.0729 -9.0504 + -8.2889 -8.2835 -8.1992 -8.1706 -7.9522 -7.8267 -7.3635 -7.3414 + -7.3217 -7.2656 -6.9538 -6.9288 -6.6699 -6.5830 -5.8908 -5.8490 + -5.8053 -5.7208 -5.6950 -5.6837 -5.5285 -5.4572 -5.1214 -5.0934 + -5.0326 -4.9930 -4.8824 -4.8803 -4.7547 -4.7205 -4.5022 -4.4737 + -4.4628 -4.4275 -4.1983 -4.1606 -4.1361 -4.0875 -4.0653 -4.0564 + -3.8917 -3.8741 -3.8443 -3.7863 -3.6990 -3.5815 -3.4639 -3.4437 + -3.2762 -3.2466 -3.2084 -3.1920 -3.1161 -3.0897 -2.9855 -2.9473 + -2.8641 -2.8493 -2.7365 -2.7027 -1.9445 -1.8600 -1.6658 -1.5076 + -1.2224 -1.1942 -1.0199 -0.6843 -0.1237 0.0297 0.4585 0.5365 + 0.6001 0.6831 0.7304 0.7813 0.8057 0.8222 0.8550 0.8964 + 1.1700 1.2084 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5432 -12.4921 -12.4401 -12.4178 -11.6084 -11.5512 -11.5325 -11.4666 + -11.1339 -11.0982 -11.0807 -11.0496 -10.2565 -10.2417 -10.2327 -10.2002 + -9.6462 -9.6397 -9.6357 -9.6171 -9.4853 -9.4798 -9.4444 -9.3564 + -8.1702 -8.1589 -8.1125 -8.0268 -7.6609 -7.6578 -7.6503 -7.5866 + -6.8024 -6.7439 -6.7036 -6.6922 -6.1710 -6.0790 -6.0633 -6.0031 + -5.5338 -5.5324 -5.5189 -5.4729 -5.3038 -5.2821 -5.2314 -5.1933 + -5.0191 -4.9808 -4.9464 -4.9141 -4.7961 -4.7604 -4.7472 -4.7372 + -4.7317 -4.7094 -4.6952 -4.6733 -4.4144 -4.4121 -4.3822 -4.3811 + -4.0871 -4.0684 -4.0403 -4.0367 -3.6554 -3.6276 -3.6139 -3.6119 + -3.5372 -3.5105 -3.4509 -3.3661 -3.1459 -3.0982 -3.0952 -3.0268 + -2.9692 -2.8947 -2.8872 -2.8269 -1.5148 -1.4755 -1.4663 -1.4622 + -1.3864 -1.2361 -1.1338 -0.7367 0.4530 0.5004 0.5467 0.5544 + 0.6180 0.6807 0.7241 0.7417 1.0396 1.0754 1.1015 1.1297 + 1.1853 1.2072 + + the Fermi energy is -1.4571 ev + +! total energy = -474.18434826 Ry + Harris-Foulkes estimate = -474.18434829 Ry + estimated scf accuracy < 0.00000003 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -3020.06501930 Ry + hartree contribution = 1541.90029511 Ry + xc contribution = -255.86594314 Ry + ewald contribution = 1259.85023087 Ry + smearing contrib. (-TS) = -0.00391180 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 3.885E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00249103 -0.02363745 0.00786187 + atom 2 type 2 force = -0.00249099 0.02363773 0.00786203 + atom 3 type 2 force = 0.00227975 -0.02363092 0.00786002 + atom 4 type 2 force = 0.00227951 0.02363117 0.00786008 + atom 5 type 2 force = 0.00204953 -0.02355160 0.00784923 + atom 6 type 2 force = 0.00204965 0.02355140 0.00784919 + atom 7 type 2 force = -0.00242318 -0.02351280 0.00742725 + atom 8 type 2 force = -0.00242317 0.02351271 0.00742721 + atom 9 type 2 force = 0.00206098 -0.02358672 0.00781902 + atom 10 type 2 force = 0.00206110 0.02358670 0.00781917 + atom 11 type 2 force = -0.00211676 -0.02368981 0.00795625 + atom 12 type 2 force = -0.00211657 0.02368951 0.00795618 + atom 13 type 2 force = -0.00212234 -0.02385405 0.00801457 + atom 14 type 2 force = -0.00212249 0.02385416 0.00801474 + atom 15 type 2 force = 0.00304756 -0.02365157 0.00777089 + atom 16 type 2 force = 0.00304739 0.02365167 0.00777080 + atom 17 type 1 force = 0.00755739 -0.00000107 -0.00473657 + atom 18 type 1 force = -0.00728095 -0.00000062 -0.00505911 + atom 19 type 1 force = 0.00673977 0.00000090 -0.00477093 + atom 20 type 1 force = -0.00593259 0.00000053 -0.00524262 + atom 21 type 1 force = 0.00715996 -0.00000098 -0.00447114 + atom 22 type 1 force = -0.00908339 0.00000002 -0.00483043 + atom 23 type 1 force = 0.00688678 0.00000049 -0.00617992 + atom 24 type 1 force = -0.00675343 -0.00000022 -0.00511248 + atom 25 type 1 force = -0.00067078 -0.00000378 -0.04220303 + atom 26 type 1 force = 0.00010794 -0.00000130 -0.02898884 + atom 27 type 1 force = 0.00291908 0.00000268 -0.04801508 + atom 28 type 1 force = 0.00195158 0.00000044 -0.02498904 + atom 29 type 1 force = 0.00619615 -0.00000083 -0.03661681 + atom 30 type 1 force = -0.00043368 -0.00000298 -0.02490567 + atom 31 type 1 force = -0.00310164 0.00000623 -0.04708646 + atom 32 type 1 force = -0.00430264 0.00000050 -0.02540502 + atom 33 type 1 force = 0.01065049 0.01154441 0.02714276 + atom 34 type 1 force = -0.00133109 -0.00890340 0.03134269 + atom 35 type 1 force = -0.00030680 0.00645140 0.02430777 + atom 36 type 1 force = -0.00030274 -0.00645093 0.02430885 + atom 37 type 1 force = 0.00202117 0.00036150 0.02073443 + atom 38 type 1 force = 0.00202574 -0.00035900 0.02073591 + atom 39 type 1 force = -0.00133051 0.00890353 0.03134617 + atom 40 type 1 force = 0.01065717 -0.01155005 0.02714606 + atom 41 type 1 force = -0.05073824 0.00161195 0.01395540 + atom 42 type 1 force = -0.02919380 -0.00404431 0.02986066 + atom 43 type 1 force = 0.02966586 0.00216945 0.02576502 + atom 44 type 1 force = 0.02966868 -0.00217117 0.02576045 + atom 45 type 1 force = 0.03144241 -0.00620342 0.02709926 + atom 46 type 1 force = 0.03144351 0.00620165 0.02709321 + atom 47 type 1 force = -0.02919697 0.00404571 0.02985367 + atom 48 type 1 force = -0.05074333 -0.00161256 0.01395758 + atom 49 type 1 force = 0.00821357 -0.00000093 -0.01787557 + atom 50 type 1 force = -0.01109205 0.00000060 -0.03478612 + atom 51 type 1 force = -0.00053169 0.00000326 -0.03554835 + atom 52 type 1 force = 0.00410076 0.00000013 -0.03039503 + atom 53 type 1 force = -0.01982549 -0.00000075 -0.03517221 + atom 54 type 1 force = 0.03206109 -0.00000161 -0.01647683 + atom 55 type 1 force = -0.02340421 0.00000199 -0.01025911 + atom 56 type 1 force = 0.02351795 0.00000242 -0.02640202 + + Total force = 0.175127 Total SCF correction = 0.000212 + + number of scf cycles = 25 + number of bfgs steps = 23 + + energy old = -474.1722239132 Ry + energy new = -474.1843482591 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.0992628568 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.626728715 0.374117815 0.171525668 +Si 0.125106336 0.125915467 0.170609876 +Si 0.375345354 0.124376420 0.173785772 +Si 0.375344622 0.375623640 0.173786091 +Si 0.876027009 0.124814025 0.173614956 +Si 0.876025175 0.375185740 0.173615695 +Si 0.125105788 0.374084136 0.170612110 +Si 0.626729176 0.125882443 0.171524257 +Si 0.752293277 0.380122582 0.262372390 +Si 0.250139841 0.122935044 0.260772505 +Si 0.500781655 0.124965275 0.260350489 +Si 0.500781138 0.375034942 0.260351573 +Si 0.000709357 0.121208548 0.260803731 +Si 0.000707783 0.378790218 0.260805956 +Si 0.250140049 0.377062397 0.260775103 +Si 0.752294078 0.119877408 0.262370212 +Si 0.038519618 -0.000000168 0.349629764 +Si 0.204501555 -0.000000585 0.342186848 +Si 0.051181319 0.249998976 0.331867380 +Si 0.201113324 0.249998223 0.336554389 +Si 0.545634207 0.000000462 0.336985415 +Si 0.701908279 0.000000791 0.348268576 +Si 0.544325440 0.249999391 0.342076239 +Si 0.689882777 0.249999310 0.317704978 + + + + Writing output data file si.save + Check: negative starting charge= -0.004349 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004340 + + negative rho (up, down): 3.880E-03 0.000E+00 + + total cpu time spent up to now is 7229.8 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 10.0 + + negative rho (up, down): 3.871E-03 0.000E+00 + + total cpu time spent up to now is 7266.7 secs + + total energy = -474.19175660 Ry + Harris-Foulkes estimate = -474.19709678 Ry + estimated scf accuracy < 0.00796584 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.53E-06, avg # of iterations = 7.2 + + negative rho (up, down): 3.871E-03 0.000E+00 + + total cpu time spent up to now is 7292.4 secs + + total energy = -474.18036883 Ry + Harris-Foulkes estimate = -474.20705829 Ry + estimated scf accuracy < 0.13570446 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.53E-06, avg # of iterations = 7.2 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 7317.4 secs + + total energy = -474.19003988 Ry + Harris-Foulkes estimate = -474.20018159 Ry + estimated scf accuracy < 0.08956000 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.53E-06, avg # of iterations = 7.3 + + negative rho (up, down): 3.869E-03 0.000E+00 + + total cpu time spent up to now is 7338.1 secs + + total energy = -474.19360739 Ry + Harris-Foulkes estimate = -474.19734152 Ry + estimated scf accuracy < 0.03254095 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.53E-06, avg # of iterations = 4.5 + + negative rho (up, down): 3.868E-03 0.000E+00 + + total cpu time spent up to now is 7355.8 secs + + total energy = -474.19507500 Ry + Harris-Foulkes estimate = -474.19622060 Ry + estimated scf accuracy < 0.00665246 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.78E-06, avg # of iterations = 1.7 + + negative rho (up, down): 3.867E-03 0.000E+00 + + total cpu time spent up to now is 7370.0 secs + + total energy = -474.19551513 Ry + Harris-Foulkes estimate = -474.19574434 Ry + estimated scf accuracy < 0.00089944 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.11E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 7385.6 secs + + total energy = -474.19561615 Ry + Harris-Foulkes estimate = -474.19571432 Ry + estimated scf accuracy < 0.00045865 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.61E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 7400.3 secs + + total energy = -474.19565624 Ry + Harris-Foulkes estimate = -474.19568578 Ry + estimated scf accuracy < 0.00012923 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.34E-08, avg # of iterations = 2.2 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 7415.0 secs + + total energy = -474.19567052 Ry + Harris-Foulkes estimate = -474.19567579 Ry + estimated scf accuracy < 0.00001615 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.18E-09, avg # of iterations = 3.2 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 7432.4 secs + + total energy = -474.19567258 Ry + Harris-Foulkes estimate = -474.19567523 Ry + estimated scf accuracy < 0.00000734 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.17E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 7448.9 secs + + total energy = -474.19567362 Ry + Harris-Foulkes estimate = -474.19567492 Ry + estimated scf accuracy < 0.00000492 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.79E-09, avg # of iterations = 2.8 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 7464.8 secs + + total energy = -474.19567416 Ry + Harris-Foulkes estimate = -474.19567443 Ry + estimated scf accuracy < 0.00000079 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.49E-10, avg # of iterations = 3.8 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 7482.2 secs + + total energy = -474.19567410 Ry + Harris-Foulkes estimate = -474.19567447 Ry + estimated scf accuracy < 0.00000171 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.49E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 7497.6 secs + + total energy = -474.19567396 Ry + Harris-Foulkes estimate = -474.19567473 Ry + estimated scf accuracy < 0.00001026 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.49E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.865E-03 0.000E+00 + + total cpu time spent up to now is 7512.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1099 -12.7197 -12.4839 -11.8195 -11.3836 -11.3669 -11.3372 -11.2094 + -10.9018 -10.8627 -10.7903 -10.7405 -10.7057 -10.6629 -10.2343 -10.0378 + -9.9289 -9.8076 -9.7343 -9.6832 -9.4879 -9.3500 -9.2326 -9.1158 + -8.2564 -8.0603 -8.0062 -7.9302 -7.8693 -7.8577 -7.8240 -7.7108 + -7.6544 -7.6173 -7.2578 -7.1858 -6.7572 -6.5831 -6.2832 -6.2664 + -6.2073 -6.0753 -5.8550 -5.3919 -5.2210 -5.1977 -5.1379 -5.1188 + -5.0143 -4.9169 -4.7290 -4.6488 -4.6045 -4.4466 -4.4254 -4.4183 + -4.3569 -4.2493 -4.2383 -4.0448 -4.0039 -3.9352 -3.9336 -3.8237 + -3.7942 -3.7335 -3.6905 -3.6780 -3.6044 -3.4969 -3.3662 -3.2215 + -3.2043 -3.0768 -3.0658 -3.0517 -2.9618 -2.8729 -2.5782 -2.4443 + -2.3050 -2.2600 -2.1930 -2.0688 -2.0238 -1.9232 -1.8029 -1.6951 + -1.5624 -1.4841 -1.0782 -0.8074 -0.5005 -0.4257 -0.2915 -0.1693 + 0.1020 0.1035 0.3226 0.3497 0.4968 0.6064 0.6757 0.7605 + 0.8449 0.8602 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.9795 -12.5871 -12.3570 -11.9963 -11.6914 -11.5435 -11.4098 -11.2652 + -11.2044 -11.0227 -10.8042 -10.5693 -10.5520 -10.4192 -10.2946 -10.1268 + -9.8410 -9.6915 -9.6678 -9.6439 -9.5565 -9.4957 -9.4231 -8.5724 + -8.4768 -8.3765 -8.2306 -8.1012 -8.0468 -7.7329 -7.3301 -7.2925 + -7.2783 -7.2281 -7.1426 -6.7424 -6.6707 -6.5562 -5.8211 -5.7978 + -5.7874 -5.7641 -5.7358 -5.5677 -5.4446 -5.3880 -5.3048 -5.2264 + -5.1095 -4.9990 -4.9253 -4.8579 -4.7789 -4.7180 -4.5482 -4.5244 + -4.4409 -4.3648 -4.3304 -4.2696 -4.2364 -4.1308 -4.0585 -3.9828 + -3.8749 -3.8544 -3.7525 -3.7198 -3.6536 -3.5270 -3.4864 -3.3824 + -3.3596 -3.2658 -3.2540 -3.2217 -3.1714 -3.0289 -2.9700 -2.8621 + -2.8480 -2.7053 -2.4120 -2.4079 -1.9911 -1.8573 -1.7188 -1.5047 + -1.3143 -1.1461 -1.0153 -0.6776 -0.1539 -0.0925 0.0068 0.0915 + 0.4111 0.4651 0.5117 0.5391 0.8000 0.9067 0.9515 0.9748 + 1.1044 1.1057 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6290 -12.5602 -12.2646 -12.0989 -12.0106 -11.9585 -11.4171 -11.3158 + -10.9981 -10.8957 -10.8558 -10.8305 -10.5772 -10.5515 -10.2068 -10.1652 + -9.8384 -9.8235 -9.6845 -9.5606 -9.4487 -9.3913 -9.2018 -9.1516 + -8.2183 -8.1853 -8.1400 -8.0378 -7.7636 -7.7070 -7.6005 -7.5713 + -6.6767 -6.6664 -6.6346 -6.4859 -6.3935 -6.3123 -5.8765 -5.7298 + -5.6372 -5.6316 -5.4112 -5.3421 -5.3288 -5.2615 -5.2366 -5.2101 + -5.1161 -5.0844 -4.9702 -4.9265 -4.9183 -4.8932 -4.8907 -4.8797 + -4.6499 -4.6367 -4.6215 -4.5855 -4.5513 -4.5399 -4.3344 -4.2467 + -4.1655 -4.1028 -3.8194 -3.8087 -3.7876 -3.7606 -3.5679 -3.4882 + -3.4814 -3.4643 -3.4093 -3.3176 -3.2540 -3.1966 -3.1603 -3.1320 + -3.0354 -2.9854 -2.3617 -2.3615 -1.5896 -1.5413 -1.4957 -1.4797 + -1.3479 -1.2328 -1.0987 -0.7210 0.0723 0.1133 0.2089 0.3345 + 0.4125 0.4488 0.4513 0.6047 1.0634 1.0955 1.1127 1.1275 + 1.1825 1.1929 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0067 -12.9660 -12.0805 -12.0324 -11.4897 -11.4827 -11.2423 -11.2196 + -11.1004 -11.0774 -10.6459 -10.6247 -10.1837 -10.1807 -10.1754 -10.1184 + -10.0900 -10.0827 -9.9269 -9.8576 -9.7780 -9.6863 -8.5605 -8.5544 + -8.3941 -8.3570 -8.0070 -7.9711 -7.8832 -7.8278 -7.8072 -7.8048 + -7.6777 -7.6474 -7.2781 -7.2074 -6.7000 -6.6237 -6.2833 -6.2678 + -6.1700 -6.1580 -5.7466 -5.6749 -5.2212 -5.1486 -5.0009 -4.9714 + -4.9332 -4.8773 -4.7737 -4.7185 -4.5596 -4.5356 -4.4102 -4.3843 + -4.3416 -4.2965 -4.1510 -4.1346 -3.8977 -3.8659 -3.7184 -3.6819 + -3.6450 -3.6290 -3.5888 -3.5633 -3.5283 -3.5228 -3.5034 -3.4383 + -3.2812 -3.2438 -3.2363 -3.2324 -2.9421 -2.9281 -2.8416 -2.7878 + -2.3190 -2.2726 -2.1122 -2.0860 -2.0318 -1.9590 -1.7523 -1.6760 + -1.5737 -1.5291 -1.0456 -0.8380 -0.4092 -0.3315 -0.0393 -0.0034 + 0.2661 0.3200 0.5367 0.5628 0.5662 0.5735 0.6648 0.7119 + 0.8839 0.9666 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.8757 -12.8357 -11.9749 -11.9291 -11.8477 -11.8152 -11.3820 -11.3746 + -11.0076 -10.9573 -10.7606 -10.7339 -10.5320 -10.5100 -9.9968 -9.9757 + -9.9643 -9.9428 -9.7037 -9.6711 -9.5842 -9.4648 -9.0676 -9.0449 + -8.2853 -8.2804 -8.1865 -8.1554 -7.9028 -7.8317 -7.3579 -7.3317 + -7.3142 -7.2761 -6.9678 -6.9376 -6.6616 -6.5784 -5.8766 -5.8495 + -5.7667 -5.7227 -5.6946 -5.6852 -5.5100 -5.4621 -5.1051 -5.0847 + -5.0309 -5.0166 -4.8914 -4.8839 -4.7373 -4.7122 -4.4946 -4.4695 + -4.4425 -4.4215 -4.2023 -4.1772 -4.1103 -4.0658 -4.0510 -4.0424 + -3.8915 -3.8579 -3.8362 -3.7907 -3.6698 -3.6006 -3.4610 -3.4463 + -3.2722 -3.2586 -3.2254 -3.1956 -3.1077 -3.0978 -3.0052 -2.9318 + -2.8716 -2.8157 -2.7349 -2.7032 -1.9539 -1.8949 -1.6569 -1.5560 + -1.2226 -1.2112 -0.9808 -0.7128 -0.0781 0.0064 0.4643 0.5312 + 0.6357 0.6887 0.7399 0.7714 0.8231 0.8513 0.8607 0.8980 + 1.1842 1.2073 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5328 -12.4821 -12.4415 -12.4223 -11.5957 -11.5465 -11.5304 -11.4785 + -11.1110 -11.0874 -11.0635 -11.0535 -10.2456 -10.2385 -10.2296 -10.2087 + -9.6421 -9.6342 -9.6306 -9.6089 -9.4959 -9.4552 -9.4504 -9.3714 + -8.1778 -8.1431 -8.1009 -8.0151 -7.6665 -7.6580 -7.6556 -7.5816 + -6.7804 -6.7218 -6.7146 -6.6866 -6.1384 -6.0713 -6.0657 -6.0189 + -5.5314 -5.5280 -5.5086 -5.4721 -5.3010 -5.2774 -5.2388 -5.2022 + -5.0022 -4.9789 -4.9254 -4.8958 -4.7907 -4.7569 -4.7474 -4.7214 + -4.7167 -4.7135 -4.6854 -4.6742 -4.4042 -4.3970 -4.3778 -4.3754 + -4.0790 -4.0564 -4.0541 -4.0269 -3.6593 -3.6385 -3.6145 -3.5848 + -3.5067 -3.4889 -3.4442 -3.3810 -3.1661 -3.1091 -3.1003 -3.0292 + -2.9726 -2.9079 -2.8772 -2.8340 -1.5519 -1.4993 -1.4921 -1.4567 + -1.3779 -1.2893 -1.0757 -0.7481 0.4855 0.5164 0.5522 0.5924 + 0.6332 0.6979 0.7132 0.7384 1.0392 1.0730 1.1091 1.1433 + 1.1905 1.2254 + + the Fermi energy is -1.4815 ev + +! total energy = -474.19567432 Ry + Harris-Foulkes estimate = -474.19567435 Ry + estimated scf accuracy < 0.00000004 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -3017.06855609 Ry + hartree contribution = 1540.42014535 Ry + xc contribution = -255.86289099 Ry + ewald contribution = 1258.31920627 Ry + smearing contrib. (-TS) = -0.00357886 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 3.865E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00242203 -0.02365930 0.00785048 + atom 2 type 2 force = -0.00242201 0.02365966 0.00785063 + atom 3 type 2 force = 0.00233116 -0.02367954 0.00790394 + atom 4 type 2 force = 0.00233084 0.02367977 0.00790401 + atom 5 type 2 force = 0.00190563 -0.02353742 0.00780582 + atom 6 type 2 force = 0.00190583 0.02353729 0.00780585 + atom 7 type 2 force = -0.00232205 -0.02350202 0.00752465 + atom 8 type 2 force = -0.00232200 0.02350202 0.00752467 + atom 9 type 2 force = 0.00185777 -0.02362191 0.00779944 + atom 10 type 2 force = 0.00185793 0.02362200 0.00779947 + atom 11 type 2 force = -0.00179241 -0.02368582 0.00790720 + atom 12 type 2 force = -0.00179228 0.02368563 0.00790711 + atom 13 type 2 force = -0.00221755 -0.02383255 0.00806414 + atom 14 type 2 force = -0.00221770 0.02383274 0.00806427 + atom 15 type 2 force = 0.00313152 -0.02367228 0.00773832 + atom 16 type 2 force = 0.00313132 0.02367235 0.00773835 + atom 17 type 1 force = 0.00757117 -0.00000098 -0.00463950 + atom 18 type 1 force = -0.00758482 -0.00000060 -0.00454931 + atom 19 type 1 force = 0.00593620 0.00000099 -0.00461199 + atom 20 type 1 force = -0.00562635 0.00000046 -0.00487950 + atom 21 type 1 force = 0.00756642 -0.00000068 -0.00396655 + atom 22 type 1 force = -0.00935407 -0.00000004 -0.00466854 + atom 23 type 1 force = 0.00663249 0.00000014 -0.00546631 + atom 24 type 1 force = -0.00611596 -0.00000020 -0.00474362 + atom 25 type 1 force = -0.00068527 -0.00000530 -0.03870081 + atom 26 type 1 force = -0.00001730 -0.00000037 -0.02691217 + atom 27 type 1 force = 0.00351767 0.00000285 -0.04278294 + atom 28 type 1 force = 0.00045571 0.00000094 -0.02245874 + atom 29 type 1 force = 0.00562351 -0.00000160 -0.03462844 + atom 30 type 1 force = 0.00052838 -0.00000224 -0.02684149 + atom 31 type 1 force = -0.00402491 0.00000403 -0.04038282 + atom 32 type 1 force = -0.00236419 0.00000058 -0.02334169 + atom 33 type 1 force = -0.00063219 0.01116595 0.01631225 + atom 34 type 1 force = -0.00050267 -0.00866117 0.02321882 + atom 35 type 1 force = 0.00038771 0.00800550 0.02334568 + atom 36 type 1 force = 0.00038917 -0.00800699 0.02334826 + atom 37 type 1 force = 0.00046881 0.00465992 0.02384235 + atom 38 type 1 force = 0.00047401 -0.00465875 0.02384333 + atom 39 type 1 force = -0.00050252 0.00866255 0.02321697 + atom 40 type 1 force = -0.00063307 -0.01116912 0.01631554 + atom 41 type 1 force = -0.03819270 -0.00427397 0.02201583 + atom 42 type 1 force = -0.02500299 0.00141981 0.02639408 + atom 43 type 1 force = 0.02494139 0.00401068 0.02137507 + atom 44 type 1 force = 0.02494007 -0.00401264 0.02137491 + atom 45 type 1 force = 0.02666558 0.00098318 0.02537895 + atom 46 type 1 force = 0.02666441 -0.00098362 0.02537413 + atom 47 type 1 force = -0.02500179 -0.00141856 0.02638920 + atom 48 type 1 force = -0.03819357 0.00427319 0.02201919 + atom 49 type 1 force = 0.00998397 0.00000006 -0.01153118 + atom 50 type 1 force = -0.01414724 -0.00000056 -0.02945928 + atom 51 type 1 force = -0.01663640 0.00000181 -0.03883160 + atom 52 type 1 force = 0.01802494 0.00000153 -0.02960674 + atom 53 type 1 force = 0.00156189 -0.00000133 -0.03096828 + atom 54 type 1 force = 0.01451017 -0.00000070 -0.01258338 + atom 55 type 1 force = -0.03050819 0.00000267 -0.00922201 + atom 56 type 1 force = 0.03793858 0.00000196 -0.03317603 + + Total force = 0.158292 Total SCF correction = 0.000223 + + number of scf cycles = 26 + number of bfgs steps = 24 + + energy old = -474.1843482591 Ry + energy new = -474.1956743161 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.0901955977 bohr + new conv_thr = 0.0000000777 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.627284411 0.374388005 0.172183038 +Si 0.125030180 0.125829323 0.171544243 +Si 0.375301458 0.124413797 0.174131253 +Si 0.375300983 0.375586396 0.174131456 +Si 0.876113874 0.124680045 0.173691015 +Si 0.876112311 0.375319784 0.173691626 +Si 0.125029702 0.374170162 0.171546463 +Si 0.627285235 0.125612065 0.172181856 +Si 0.751790013 0.380485847 0.261823801 +Si 0.250517147 0.122764123 0.261963584 +Si 0.500431408 0.125294767 0.261143396 +Si 0.500431133 0.374705436 0.261144183 +Si 0.000441309 0.120617207 0.261918388 +Si 0.000440027 0.379381575 0.261920358 +Si 0.250517192 0.377233461 0.261965689 +Si 0.751790546 0.119514148 0.261821692 +Si 0.037539561 -0.000000232 0.349749454 +Si 0.205066585 -0.000000454 0.341081109 +Si 0.051710495 0.249999102 0.331682446 +Si 0.201378151 0.249998275 0.336812277 +Si 0.543806615 0.000000444 0.336276668 +Si 0.704784529 0.000000672 0.349385004 +Si 0.543218010 0.249999437 0.343438868 +Si 0.689644786 0.249999450 0.319032942 + + + + Writing output data file si.save + Check: negative starting charge= -0.004340 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004344 + + negative rho (up, down): 3.874E-03 0.000E+00 + + total cpu time spent up to now is 7518.5 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 7.8 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 7551.6 secs + + total energy = -474.19775185 Ry + Harris-Foulkes estimate = -474.20070132 Ry + estimated scf accuracy < 0.00427062 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.43E-06, avg # of iterations = 7.8 + + negative rho (up, down): 3.869E-03 0.000E+00 + + total cpu time spent up to now is 7578.3 secs + + total energy = -474.18667843 Ry + Harris-Foulkes estimate = -474.20977885 Ry + estimated scf accuracy < 0.17021852 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.43E-06, avg # of iterations = 8.0 + + negative rho (up, down): 3.869E-03 0.000E+00 + + total cpu time spent up to now is 7604.4 secs + + total energy = -474.19566234 Ry + Harris-Foulkes estimate = -474.20422199 Ry + estimated scf accuracy < 0.08279389 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.43E-06, avg # of iterations = 7.8 + + negative rho (up, down): 3.869E-03 0.000E+00 + + total cpu time spent up to now is 7627.1 secs + + total energy = -474.19925864 Ry + Harris-Foulkes estimate = -474.20070194 Ry + estimated scf accuracy < 0.00844345 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.43E-06, avg # of iterations = 3.5 + + negative rho (up, down): 3.868E-03 0.000E+00 + + total cpu time spent up to now is 7643.9 secs + + total energy = -474.19993149 Ry + Harris-Foulkes estimate = -474.20014936 Ry + estimated scf accuracy < 0.00090086 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.12E-07, avg # of iterations = 2.3 + + negative rho (up, down): 3.867E-03 0.000E+00 + + total cpu time spent up to now is 7659.2 secs + + total energy = -474.19999756 Ry + Harris-Foulkes estimate = -474.20010422 Ry + estimated scf accuracy < 0.00040950 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.33E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 7673.8 secs + + total energy = -474.20004139 Ry + Harris-Foulkes estimate = -474.20007689 Ry + estimated scf accuracy < 0.00016338 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.28E-08, avg # of iterations = 2.3 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 7688.7 secs + + total energy = -474.20005542 Ry + Harris-Foulkes estimate = -474.20006761 Ry + estimated scf accuracy < 0.00004455 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.53E-08, avg # of iterations = 2.2 + + negative rho (up, down): 3.865E-03 0.000E+00 + + total cpu time spent up to now is 7704.0 secs + + total energy = -474.20006101 Ry + Harris-Foulkes estimate = -474.20006575 Ry + estimated scf accuracy < 0.00001749 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.94E-09, avg # of iterations = 2.3 + + negative rho (up, down): 3.865E-03 0.000E+00 + + total cpu time spent up to now is 7719.0 secs + + total energy = -474.20006290 Ry + Harris-Foulkes estimate = -474.20006383 Ry + estimated scf accuracy < 0.00000224 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.27E-09, avg # of iterations = 3.8 + + negative rho (up, down): 3.865E-03 0.000E+00 + + total cpu time spent up to now is 7738.1 secs + + total energy = -474.20006323 Ry + Harris-Foulkes estimate = -474.20006403 Ry + estimated scf accuracy < 0.00000304 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.27E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.865E-03 0.000E+00 + + total cpu time spent up to now is 7754.0 secs + + total energy = -474.20006358 Ry + Harris-Foulkes estimate = -474.20006371 Ry + estimated scf accuracy < 0.00000039 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.22E-10, avg # of iterations = 3.5 + + negative rho (up, down): 3.865E-03 0.000E+00 + + total cpu time spent up to now is 7770.8 secs + + total energy = -474.20006360 Ry + Harris-Foulkes estimate = -474.20006370 Ry + estimated scf accuracy < 0.00000073 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.22E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.865E-03 0.000E+00 + + total cpu time spent up to now is 7785.4 secs + + total energy = -474.20006361 Ry + Harris-Foulkes estimate = -474.20006371 Ry + estimated scf accuracy < 0.00000107 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.22E-10, avg # of iterations = 1.8 + + negative rho (up, down): 3.865E-03 0.000E+00 + + total cpu time spent up to now is 7799.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0970 -12.7080 -12.4716 -11.8140 -11.3799 -11.3599 -11.3226 -11.2002 + -10.9153 -10.8614 -10.7775 -10.7328 -10.7215 -10.6602 -10.2387 -10.0038 + -9.8911 -9.8053 -9.7461 -9.6899 -9.4721 -9.3488 -9.2181 -9.1258 + -8.2592 -8.0396 -7.9944 -7.9167 -7.8876 -7.8595 -7.8028 -7.7288 + -7.6967 -7.5946 -7.2600 -7.1807 -6.7533 -6.5854 -6.2811 -6.2684 + -6.2084 -6.0753 -5.8500 -5.3712 -5.2237 -5.1689 -5.1300 -5.1206 + -5.0098 -4.8974 -4.7093 -4.6413 -4.6008 -4.4429 -4.4378 -4.4128 + -4.3528 -4.2612 -4.2235 -4.0467 -4.0124 -3.9266 -3.9201 -3.8136 + -3.8001 -3.7415 -3.6965 -3.6556 -3.6097 -3.4951 -3.3714 -3.2135 + -3.1918 -3.0764 -3.0426 -3.0418 -2.9637 -2.8662 -2.5732 -2.4496 + -2.3266 -2.2685 -2.1956 -2.0682 -2.0457 -1.9332 -1.8091 -1.6869 + -1.5656 -1.4644 -1.0644 -0.8258 -0.4977 -0.3905 -0.2860 -0.1566 + 0.1004 0.1016 0.3192 0.3566 0.4602 0.5897 0.6701 0.7723 + 0.8344 0.8617 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.9665 -12.5751 -12.3448 -11.9853 -11.6870 -11.5337 -11.3976 -11.2613 + -11.1882 -11.0226 -10.8169 -10.5864 -10.5543 -10.4182 -10.2752 -10.1321 + -9.8303 -9.6774 -9.6618 -9.6154 -9.5610 -9.4966 -9.4294 -8.5868 + -8.4663 -8.3698 -8.2253 -8.1056 -8.0266 -7.6951 -7.3317 -7.2876 + -7.2767 -7.2120 -7.1733 -6.7633 -6.6678 -6.5527 -5.8177 -5.7981 + -5.7844 -5.7634 -5.7369 -5.5449 -5.4205 -5.3895 -5.3089 -5.2252 + -5.1001 -4.9934 -4.9158 -4.8480 -4.7710 -4.7147 -4.5431 -4.5065 + -4.4380 -4.3618 -4.3334 -4.2767 -4.2460 -4.1421 -4.0609 -3.9847 + -3.8503 -3.8437 -3.7366 -3.6880 -3.6532 -3.5274 -3.5014 -3.3836 + -3.3616 -3.2739 -3.2419 -3.2198 -3.1606 -3.0360 -3.0078 -2.8569 + -2.8413 -2.7213 -2.4167 -2.4058 -1.9864 -1.8604 -1.7232 -1.5262 + -1.2888 -1.1255 -0.9994 -0.7055 -0.1554 -0.0451 0.0012 0.0684 + 0.3973 0.4776 0.5115 0.5342 0.8037 0.9084 0.9659 0.9963 + 1.1153 1.1194 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6102 -12.5542 -12.2478 -12.0935 -12.0037 -11.9407 -11.4125 -11.3153 + -10.9930 -10.8929 -10.8355 -10.8175 -10.5943 -10.5517 -10.2448 -10.1655 + -9.8478 -9.8264 -9.6735 -9.5199 -9.4385 -9.3761 -9.2250 -9.1495 + -8.2110 -8.1885 -8.1059 -8.0075 -7.7586 -7.7081 -7.6100 -7.5648 + -6.6960 -6.6624 -6.6056 -6.4838 -6.3949 -6.2759 -5.8869 -5.7396 + -5.6383 -5.6376 -5.4069 -5.3310 -5.3292 -5.2812 -5.2320 -5.1970 + -5.1054 -5.0861 -4.9820 -4.9272 -4.9045 -4.8844 -4.8810 -4.8621 + -4.6429 -4.6312 -4.6011 -4.5784 -4.5607 -4.5418 -4.3367 -4.2415 + -4.1691 -4.0993 -3.8295 -3.8246 -3.8005 -3.7709 -3.5571 -3.4847 + -3.4842 -3.4200 -3.3988 -3.3007 -3.2796 -3.2104 -3.1693 -3.1328 + -3.0417 -2.9787 -2.3664 -2.3622 -1.5899 -1.5297 -1.4998 -1.4835 + -1.3187 -1.2461 -1.0759 -0.7472 0.0800 0.1113 0.1650 0.3469 + 0.4260 0.4394 0.5107 0.6142 1.0647 1.0984 1.1147 1.1303 + 1.1873 1.2045 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9884 -12.9598 -12.0620 -12.0277 -11.4969 -11.4703 -11.2342 -11.2141 + -11.0911 -11.0702 -10.6662 -10.6355 -10.1773 -10.1634 -10.1574 -10.1151 + -10.0892 -10.0811 -9.8887 -9.8664 -9.7574 -9.6962 -8.5527 -8.5461 + -8.4050 -8.3540 -8.0037 -7.9687 -7.8390 -7.8364 -7.7937 -7.7901 + -7.7162 -7.6828 -7.2715 -7.2037 -6.6972 -6.6274 -6.2785 -6.2709 + -6.1710 -6.1587 -5.7150 -5.6775 -5.1991 -5.1538 -4.9956 -4.9666 + -4.9251 -4.8908 -4.7449 -4.7153 -4.5520 -4.5348 -4.3919 -4.3769 + -4.3393 -4.3059 -4.1345 -4.1222 -3.9013 -3.8663 -3.6922 -3.6884 + -3.6521 -3.6213 -3.5835 -3.5591 -3.5324 -3.5315 -3.4955 -3.4331 + -3.2686 -3.2489 -3.2474 -3.2321 -2.9377 -2.9237 -2.8219 -2.7859 + -2.3365 -2.2626 -2.1505 -2.0926 -2.0252 -1.9739 -1.7539 -1.6963 + -1.5453 -1.5206 -1.0255 -0.8630 -0.3778 -0.3368 -0.0250 0.0040 + 0.2817 0.3169 0.5082 0.5349 0.5643 0.5822 0.6811 0.7159 + 0.8721 0.9754 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.8574 -12.8292 -11.9570 -11.9235 -11.8333 -11.8086 -11.3885 -11.3631 + -10.9926 -10.9621 -10.7480 -10.7302 -10.5517 -10.5179 -10.0000 -9.9746 + -9.9605 -9.9387 -9.7031 -9.6544 -9.5436 -9.4695 -9.0771 -9.0424 + -8.2867 -8.2783 -8.1831 -8.1526 -7.8604 -7.8226 -7.3618 -7.3243 + -7.3043 -7.2734 -6.9943 -6.9549 -6.6577 -6.5784 -5.8694 -5.8520 + -5.7396 -5.7263 -5.6909 -5.6834 -5.4955 -5.4651 -5.0983 -5.0825 + -5.0281 -5.0245 -4.8856 -4.8719 -4.7194 -4.7070 -4.4873 -4.4679 + -4.4258 -4.4197 -4.2122 -4.1896 -4.0998 -4.0503 -4.0360 -4.0306 + -3.8969 -3.8649 -3.8196 -3.7922 -3.6387 -3.6045 -3.4610 -3.4487 + -3.2744 -3.2678 -3.2336 -3.1905 -3.1128 -3.0932 -3.0327 -2.9321 + -2.8966 -2.7993 -2.7387 -2.7020 -1.9408 -1.9060 -1.6525 -1.5873 + -1.1991 -1.1906 -0.9605 -0.7446 -0.0418 -0.0027 0.4552 0.5128 + 0.6505 0.6876 0.7192 0.7519 0.8320 0.8570 0.8860 0.9013 + 1.1934 1.2113 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5089 -12.4704 -12.4323 -12.4198 -11.5735 -11.5401 -11.5173 -11.4782 + -11.1075 -11.0764 -11.0721 -11.0490 -10.2682 -10.2432 -10.2248 -10.2206 + -9.6547 -9.6395 -9.6354 -9.5956 -9.4997 -9.4372 -9.4163 -9.3630 + -8.1709 -8.1474 -8.0546 -7.9995 -7.6745 -7.6569 -7.6542 -7.5777 + -6.7661 -6.7179 -6.7160 -6.6857 -6.1124 -6.0710 -6.0623 -6.0268 + -5.5358 -5.5312 -5.5083 -5.4808 -5.2987 -5.2714 -5.2433 -5.2096 + -4.9927 -4.9793 -4.9104 -4.8877 -4.7771 -4.7497 -4.7465 -4.7171 + -4.7110 -4.7034 -4.6791 -4.6715 -4.3993 -4.3896 -4.3718 -4.3586 + -4.0745 -4.0650 -4.0594 -4.0234 -3.6799 -3.6698 -3.6337 -3.5848 + -3.5078 -3.4486 -3.4410 -3.3834 -3.1764 -3.1076 -3.0976 -3.0249 + -2.9752 -2.9107 -2.8717 -2.8377 -1.5556 -1.5009 -1.4911 -1.4471 + -1.3587 -1.2994 -1.0503 -0.7764 0.4724 0.4995 0.5940 0.6246 + 0.6405 0.6924 0.7107 0.7284 1.0482 1.0792 1.1173 1.1544 + 1.1820 1.2260 + + the Fermi energy is -1.4822 ev + +! total energy = -474.20006364 Ry + Harris-Foulkes estimate = -474.20006367 Ry + estimated scf accuracy < 0.00000003 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -3013.14194663 Ry + hartree contribution = 1538.45907796 Ry + xc contribution = -255.83583746 Ry + ewald contribution = 1256.32198126 Ry + smearing contrib. (-TS) = -0.00333878 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 3.865E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00231052 -0.02366915 0.00785060 + atom 2 type 2 force = -0.00231056 0.02366934 0.00785072 + atom 3 type 2 force = 0.00229285 -0.02370472 0.00793087 + atom 4 type 2 force = 0.00229256 0.02370489 0.00793096 + atom 5 type 2 force = 0.00176819 -0.02353480 0.00779891 + atom 6 type 2 force = 0.00176835 0.02353464 0.00779891 + atom 7 type 2 force = -0.00227089 -0.02349651 0.00759953 + atom 8 type 2 force = -0.00227089 0.02349649 0.00759961 + atom 9 type 2 force = 0.00168232 -0.02364092 0.00783167 + atom 10 type 2 force = 0.00168246 0.02364088 0.00783167 + atom 11 type 2 force = -0.00148752 -0.02368773 0.00789782 + atom 12 type 2 force = -0.00148733 0.02368752 0.00789776 + atom 13 type 2 force = -0.00220714 -0.02381015 0.00810926 + atom 14 type 2 force = -0.00220725 0.02381021 0.00810935 + atom 15 type 2 force = 0.00312244 -0.02366696 0.00774528 + atom 16 type 2 force = 0.00312234 0.02366697 0.00774532 + atom 17 type 1 force = 0.00737121 -0.00000090 -0.00442052 + atom 18 type 1 force = -0.00750241 -0.00000052 -0.00411499 + atom 19 type 1 force = 0.00514140 0.00000073 -0.00433574 + atom 20 type 1 force = -0.00518627 0.00000042 -0.00450284 + atom 21 type 1 force = 0.00761470 -0.00000042 -0.00359966 + atom 22 type 1 force = -0.00926403 -0.00000031 -0.00446000 + atom 23 type 1 force = 0.00645417 -0.00000013 -0.00497379 + atom 24 type 1 force = -0.00553131 -0.00000006 -0.00431517 + atom 25 type 1 force = -0.00077238 -0.00000579 -0.03540151 + atom 26 type 1 force = -0.00019239 0.00000023 -0.02487315 + atom 27 type 1 force = 0.00395573 0.00000244 -0.03804150 + atom 28 type 1 force = -0.00050341 0.00000115 -0.02109446 + atom 29 type 1 force = 0.00535018 -0.00000181 -0.03341428 + atom 30 type 1 force = 0.00113617 -0.00000169 -0.02689699 + atom 31 type 1 force = -0.00491087 0.00000278 -0.03565674 + atom 32 type 1 force = -0.00096984 0.00000047 -0.02231462 + atom 33 type 1 force = -0.00740529 0.00955804 0.01203147 + atom 34 type 1 force = -0.00011489 -0.00805282 0.02034418 + atom 35 type 1 force = 0.00045482 0.00822249 0.02159565 + atom 36 type 1 force = 0.00045485 -0.00822461 0.02159868 + atom 37 type 1 force = 0.00005302 0.00661167 0.02426961 + atom 38 type 1 force = 0.00005792 -0.00661091 0.02427093 + atom 39 type 1 force = -0.00011470 0.00805521 0.02034038 + atom 40 type 1 force = -0.00741021 -0.00955932 0.01203392 + atom 41 type 1 force = -0.03187584 -0.00632408 0.02525135 + atom 42 type 1 force = -0.02347482 0.00483476 0.01943480 + atom 43 type 1 force = 0.02416112 0.00489183 0.01611852 + atom 44 type 1 force = 0.02415837 -0.00489317 0.01611953 + atom 45 type 1 force = 0.02508758 0.00521862 0.01946708 + atom 46 type 1 force = 0.02508583 -0.00521865 0.01946277 + atom 47 type 1 force = -0.02347214 -0.00483292 0.01943177 + atom 48 type 1 force = -0.03187457 0.00632308 0.02525609 + atom 49 type 1 force = 0.01441441 0.00000042 -0.00429320 + atom 50 type 1 force = -0.01952423 -0.00000196 -0.02253815 + atom 51 type 1 force = -0.01813821 0.00000114 -0.03816745 + atom 52 type 1 force = 0.01785352 0.00000216 -0.02621049 + atom 53 type 1 force = 0.01562951 -0.00000162 -0.02625468 + atom 54 type 1 force = 0.00199143 -0.00000022 -0.00888064 + atom 55 type 1 force = -0.02451032 0.00000284 -0.00806928 + atom 56 type 1 force = 0.03514277 0.00000140 -0.03572517 + + Total force = 0.145160 Total SCF correction = 0.000218 + + number of scf cycles = 27 + number of bfgs steps = 25 + + energy old = -474.1956743161 Ry + energy new = -474.2000636440 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.0625680597 bohr + new conv_thr = 0.0000000763 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.627241971 0.374571418 0.172384191 +Si 0.124993811 0.125770093 0.172156646 +Si 0.375282304 0.124490340 0.174330556 +Si 0.375281938 0.375509924 0.174330693 +Si 0.876133018 0.124732554 0.173828993 +Si 0.876131710 0.375267302 0.173829491 +Si 0.124993387 0.374229352 0.172158626 +Si 0.627242765 0.125428603 0.172383201 +Si 0.751681818 0.380668181 0.261717457 +Si 0.250810987 0.122799508 0.262753928 +Si 0.500188797 0.125647249 0.261610121 +Si 0.500188573 0.374352962 0.261610810 +Si 0.000224569 0.120308771 0.262711542 +Si 0.000223493 0.379690041 0.262713352 +Si 0.250811074 0.377198218 0.262755726 +Si 0.751682286 0.119331810 0.261715511 +Si 0.036905895 -0.000000278 0.350273153 +Si 0.205205909 -0.000000415 0.340324132 +Si 0.051846365 0.249999194 0.331309204 +Si 0.201896098 0.249998378 0.337116512 +Si 0.543199032 0.000000393 0.335752474 +Si 0.706544553 0.000000597 0.350602815 +Si 0.542224094 0.249999514 0.344773760 +Si 0.689630652 0.249999544 0.319735838 + + + + Writing output data file si.save + Check: negative starting charge= -0.004344 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004350 + + negative rho (up, down): 3.883E-03 0.000E+00 + + total cpu time spent up to now is 7805.5 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + negative rho (up, down): 3.879E-03 0.000E+00 + + total cpu time spent up to now is 7834.9 secs + + total energy = -474.20064983 Ry + Harris-Foulkes estimate = -474.20257785 Ry + estimated scf accuracy < 0.00274306 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.56E-06, avg # of iterations = 8.0 + + negative rho (up, down): 3.878E-03 0.000E+00 + + total cpu time spent up to now is 7861.0 secs + + total energy = -474.19515621 Ry + Harris-Foulkes estimate = -474.20826899 Ry + estimated scf accuracy < 0.07847556 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.56E-06, avg # of iterations = 7.3 + + negative rho (up, down): 3.878E-03 0.000E+00 + + total cpu time spent up to now is 7886.4 secs + + total energy = -474.19963540 Ry + Harris-Foulkes estimate = -474.20480784 Ry + estimated scf accuracy < 0.05418472 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.56E-06, avg # of iterations = 7.5 + + negative rho (up, down): 3.877E-03 0.000E+00 + + total cpu time spent up to now is 7907.9 secs + + total energy = -474.20181269 Ry + Harris-Foulkes estimate = -474.20257752 Ry + estimated scf accuracy < 0.00536283 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.56E-06, avg # of iterations = 2.7 + + negative rho (up, down): 3.876E-03 0.000E+00 + + total cpu time spent up to now is 7923.1 secs + + total energy = -474.20218819 Ry + Harris-Foulkes estimate = -474.20225551 Ry + estimated scf accuracy < 0.00024416 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.39E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.875E-03 0.000E+00 + + total cpu time spent up to now is 7939.9 secs + + total energy = -474.20221380 Ry + Harris-Foulkes estimate = -474.20225796 Ry + estimated scf accuracy < 0.00015962 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.07E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.875E-03 0.000E+00 + + total cpu time spent up to now is 7954.9 secs + + total energy = -474.20223177 Ry + Harris-Foulkes estimate = -474.20224333 Ry + estimated scf accuracy < 0.00004743 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.69E-08, avg # of iterations = 2.7 + + negative rho (up, down): 3.874E-03 0.000E+00 + + total cpu time spent up to now is 7970.0 secs + + total energy = -474.20223579 Ry + Harris-Foulkes estimate = -474.20224170 Ry + estimated scf accuracy < 0.00002480 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.41E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.874E-03 0.000E+00 + + total cpu time spent up to now is 7984.7 secs + + total energy = -474.20223847 Ry + Harris-Foulkes estimate = -474.20223968 Ry + estimated scf accuracy < 0.00000354 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.01E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.874E-03 0.000E+00 + + total cpu time spent up to now is 8001.1 secs + + total energy = -474.20223906 Ry + Harris-Foulkes estimate = -474.20223927 Ry + estimated scf accuracy < 0.00000055 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.14E-10, avg # of iterations = 3.2 + + negative rho (up, down): 3.874E-03 0.000E+00 + + total cpu time spent up to now is 8019.3 secs + + total energy = -474.20223912 Ry + Harris-Foulkes estimate = -474.20223930 Ry + estimated scf accuracy < 0.00000063 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.14E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.874E-03 0.000E+00 + + total cpu time spent up to now is 8035.3 secs + + total energy = -474.20223919 Ry + Harris-Foulkes estimate = -474.20223924 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.88E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.874E-03 0.000E+00 + + total cpu time spent up to now is 8051.6 secs + + total energy = -474.20223919 Ry + Harris-Foulkes estimate = -474.20223925 Ry + estimated scf accuracy < 0.00000074 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.88E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.874E-03 0.000E+00 + + total cpu time spent up to now is 8065.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0863 -12.6963 -12.4636 -11.8074 -11.3760 -11.3512 -11.3151 -11.1971 + -10.9242 -10.8523 -10.7704 -10.7313 -10.7281 -10.6566 -10.2419 -9.9855 + -9.8605 -9.8044 -9.7475 -9.6895 -9.4595 -9.3492 -9.2109 -9.1284 + -8.2621 -8.0312 -7.9895 -7.9102 -7.8970 -7.8607 -7.7918 -7.7584 + -7.7068 -7.5716 -7.2623 -7.1757 -6.7511 -6.5845 -6.2820 -6.2691 + -6.2097 -6.0761 -5.8455 -5.3608 -5.2268 -5.1478 -5.1241 -5.1213 + -5.0083 -4.8875 -4.6949 -4.6358 -4.5994 -4.4426 -4.4419 -4.4098 + -4.3518 -4.2674 -4.2132 -4.0496 -4.0186 -3.9198 -3.9104 -3.8064 + -3.8007 -3.7454 -3.6996 -3.6461 -3.6098 -3.4876 -3.3735 -3.2182 + -3.1747 -3.0771 -3.0358 -3.0278 -2.9654 -2.8553 -2.5714 -2.4514 + -2.3449 -2.2713 -2.2024 -2.0678 -2.0442 -1.9375 -1.8150 -1.6899 + -1.5599 -1.4494 -1.0591 -0.8390 -0.4924 -0.3735 -0.2769 -0.1502 + 0.0987 0.0997 0.3131 0.3567 0.4346 0.5740 0.6638 0.7746 + 0.8176 0.8651 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.9557 -12.5631 -12.3368 -11.9754 -11.6817 -11.5232 -11.3904 -11.2574 + -11.1809 -11.0211 -10.8250 -10.5960 -10.5520 -10.4183 -10.2629 -10.1355 + -9.8199 -9.6740 -9.6609 -9.6002 -9.5561 -9.4877 -9.4300 -8.5937 + -8.4586 -8.3671 -8.2232 -8.1090 -8.0168 -7.6704 -7.3309 -7.2898 + -7.2727 -7.2085 -7.1851 -6.7733 -6.6670 -6.5486 -5.8163 -5.7990 + -5.7828 -5.7620 -5.7373 -5.5328 -5.4074 -5.3855 -5.3124 -5.2248 + -5.0945 -4.9897 -4.9103 -4.8404 -4.7650 -4.7129 -4.5397 -4.4961 + -4.4376 -4.3589 -4.3369 -4.2822 -4.2471 -4.1474 -4.0616 -3.9852 + -3.8369 -3.8343 -3.7358 -3.6657 -3.6435 -3.5288 -3.5088 -3.3849 + -3.3641 -3.2801 -3.2408 -3.2083 -3.1542 -3.0427 -3.0263 -2.8565 + -2.8411 -2.7190 -2.4181 -2.4028 -1.9846 -1.8610 -1.7278 -1.5408 + -1.2709 -1.1128 -0.9920 -0.7214 -0.1549 -0.0166 -0.0001 0.0527 + 0.3826 0.4835 0.5102 0.5295 0.8042 0.9115 0.9704 1.0067 + 1.1223 1.1269 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5970 -12.5465 -12.2326 -12.0862 -11.9955 -11.9332 -11.4072 -11.3126 + -10.9878 -10.8910 -10.8260 -10.8103 -10.6025 -10.5545 -10.2586 -10.1679 + -9.8519 -9.8299 -9.6608 -9.5025 -9.4291 -9.3668 -9.2311 -9.1518 + -8.2085 -8.1778 -8.0930 -7.9890 -7.7537 -7.7064 -7.6136 -7.5630 + -6.7022 -6.6604 -6.5902 -6.4865 -6.3903 -6.2596 -5.8903 -5.7462 + -5.6417 -5.6397 -5.4026 -5.3290 -5.3185 -5.2932 -5.2270 -5.1875 + -5.0999 -5.0872 -4.9889 -4.9309 -4.8975 -4.8785 -4.8765 -4.8507 + -4.6393 -4.6268 -4.5901 -4.5757 -4.5637 -4.5440 -4.3341 -4.2422 + -4.1695 -4.0988 -3.8412 -3.8282 -3.8051 -3.7776 -3.5487 -3.4852 + -3.4846 -3.4018 -3.3889 -3.2920 -3.2834 -3.2169 -3.1711 -3.1314 + -3.0457 -2.9756 -2.3672 -2.3612 -1.5930 -1.5290 -1.5042 -1.4844 + -1.3004 -1.2464 -1.0659 -0.7615 0.0831 0.1090 0.1432 0.3443 + 0.4363 0.4459 0.5370 0.6178 1.0609 1.0951 1.1126 1.1313 + 1.1909 1.2094 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9719 -12.9553 -12.0474 -12.0221 -11.5006 -11.4646 -11.2212 -11.2100 + -11.0861 -11.0675 -10.6805 -10.6378 -10.1703 -10.1546 -10.1474 -10.1111 + -10.0902 -10.0768 -9.8682 -9.8593 -9.7479 -9.6941 -8.5482 -8.5432 + -8.4096 -8.3492 -8.0039 -7.9718 -7.8419 -7.8156 -7.7872 -7.7813 + -7.7422 -7.6952 -7.2659 -7.1992 -6.6956 -6.6277 -6.2792 -6.2708 + -6.1730 -6.1592 -5.6988 -5.6775 -5.1849 -5.1550 -4.9929 -4.9647 + -4.9214 -4.8954 -4.7285 -4.7116 -4.5475 -4.5349 -4.3823 -4.3746 + -4.3432 -4.3064 -4.1239 -4.1123 -3.9022 -3.8641 -3.6923 -3.6791 + -3.6558 -3.6192 -3.5759 -3.5563 -3.5329 -3.5279 -3.4928 -3.4246 + -3.2640 -3.2565 -3.2467 -3.2297 -2.9363 -2.9206 -2.8120 -2.7812 + -2.3474 -2.2612 -2.1823 -2.0766 -2.0220 -1.9807 -1.7571 -1.7121 + -1.5253 -1.5113 -1.0162 -0.8803 -0.3661 -0.3343 -0.0161 0.0074 + 0.2899 0.3159 0.4941 0.5166 0.5605 0.5863 0.6901 0.7101 + 0.8595 0.9532 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.8410 -12.8245 -11.9399 -11.9178 -11.8229 -11.8038 -11.3919 -11.3578 + -10.9794 -10.9633 -10.7421 -10.7284 -10.5646 -10.5194 -10.0016 -9.9730 + -9.9595 -9.9345 -9.6996 -9.6459 -9.5166 -9.4640 -9.0828 -9.0391 + -8.2873 -8.2767 -8.1808 -8.1515 -7.8392 -7.8158 -7.3630 -7.3226 + -7.2995 -7.2701 -7.0095 -6.9589 -6.6563 -6.5771 -5.8661 -5.8542 + -5.7340 -5.7220 -5.6855 -5.6844 -5.4853 -5.4652 -5.0951 -5.0820 + -5.0291 -5.0264 -4.8807 -4.8625 -4.7096 -4.7017 -4.4816 -4.4662 + -4.4186 -4.4154 -4.2210 -4.1925 -4.0952 -4.0457 -4.0254 -4.0198 + -3.8978 -3.8673 -3.8116 -3.7923 -3.6250 -3.5976 -3.4625 -3.4499 + -3.2757 -3.2719 -3.2349 -3.1864 -3.1155 -3.0944 -3.0481 -2.9350 + -2.9102 -2.7936 -2.7337 -2.6941 -1.9345 -1.9110 -1.6516 -1.6070 + -1.1848 -1.1762 -0.9515 -0.7631 -0.0243 -0.0057 0.4470 0.5020 + 0.6545 0.6840 0.7106 0.7381 0.8394 0.8603 0.8959 0.9039 + 1.1957 1.2126 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4892 -12.4641 -12.4208 -12.4161 -11.5569 -11.5372 -11.5071 -11.4715 + -11.1066 -11.0784 -11.0707 -11.0459 -10.2815 -10.2467 -10.2238 -10.2227 + -9.6595 -9.6409 -9.6364 -9.5916 -9.4955 -9.4250 -9.4039 -9.3512 + -8.1658 -8.1413 -8.0319 -7.9917 -7.6770 -7.6565 -7.6515 -7.5750 + -6.7582 -6.7161 -6.7158 -6.6828 -6.1012 -6.0741 -6.0593 -6.0265 + -5.5402 -5.5346 -5.5075 -5.4849 -5.2989 -5.2694 -5.2405 -5.2086 + -4.9898 -4.9813 -4.9024 -4.8827 -4.7674 -4.7460 -4.7410 -4.7169 + -4.7055 -4.6969 -4.6747 -4.6685 -4.3975 -4.3859 -4.3668 -4.3471 + -4.0726 -4.0681 -4.0644 -4.0223 -3.7015 -3.6722 -3.6497 -3.5852 + -3.5085 -3.4355 -3.4297 -3.3809 -3.1794 -3.1050 -3.0990 -3.0207 + -2.9779 -2.9066 -2.8686 -2.8370 -1.5627 -1.4984 -1.4940 -1.4543 + -1.3418 -1.2939 -1.0397 -0.7915 0.4631 0.4957 0.5884 0.6489 + 0.6541 0.6818 0.7141 0.7202 1.0573 1.0845 1.1229 1.1594 + 1.1727 1.2264 + + the Fermi energy is -1.4820 ev + +! total energy = -474.20223917 Ry + Harris-Foulkes estimate = -474.20223923 Ry + estimated scf accuracy < 0.00000007 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -3009.63928409 Ry + hartree contribution = 1536.70619368 Ry + xc contribution = -255.80839310 Ry + ewald contribution = 1254.54248583 Ry + smearing contrib. (-TS) = -0.00324149 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 3.874E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00222496 -0.02366736 0.00783847 + atom 2 type 2 force = -0.00222505 0.02366752 0.00783854 + atom 3 type 2 force = 0.00222610 -0.02371249 0.00794598 + atom 4 type 2 force = 0.00222584 0.02371262 0.00794603 + atom 5 type 2 force = 0.00171216 -0.02353093 0.00780084 + atom 6 type 2 force = 0.00171235 0.02353077 0.00780083 + atom 7 type 2 force = -0.00229518 -0.02349038 0.00763932 + atom 8 type 2 force = -0.00229520 0.02349035 0.00763939 + atom 9 type 2 force = 0.00155598 -0.02364627 0.00788965 + atom 10 type 2 force = 0.00155615 0.02364626 0.00788962 + atom 11 type 2 force = -0.00132946 -0.02369517 0.00790372 + atom 12 type 2 force = -0.00132935 0.02369499 0.00790370 + atom 13 type 2 force = -0.00219024 -0.02379355 0.00813403 + atom 14 type 2 force = -0.00219038 0.02379359 0.00813407 + atom 15 type 2 force = 0.00306716 -0.02364372 0.00777037 + atom 16 type 2 force = 0.00306707 0.02364373 0.00777043 + atom 17 type 1 force = 0.00715017 -0.00000074 -0.00423226 + atom 18 type 1 force = -0.00735646 -0.00000052 -0.00383563 + atom 19 type 1 force = 0.00473061 0.00000063 -0.00409657 + atom 20 type 1 force = -0.00502145 0.00000029 -0.00427819 + atom 21 type 1 force = 0.00754448 -0.00000042 -0.00345659 + atom 22 type 1 force = -0.00905982 -0.00000024 -0.00430384 + atom 23 type 1 force = 0.00645116 -0.00000005 -0.00478781 + atom 24 type 1 force = -0.00517705 0.00000002 -0.00399422 + atom 25 type 1 force = -0.00095868 -0.00000525 -0.03311671 + atom 26 type 1 force = -0.00034913 0.00000073 -0.02343704 + atom 27 type 1 force = 0.00437462 0.00000191 -0.03498349 + atom 28 type 1 force = -0.00102962 0.00000118 -0.02052410 + atom 29 type 1 force = 0.00519045 -0.00000185 -0.03362779 + atom 30 type 1 force = 0.00150772 -0.00000138 -0.02593451 + atom 31 type 1 force = -0.00581822 0.00000204 -0.03392095 + atom 32 type 1 force = -0.00022263 0.00000041 -0.02181311 + atom 33 type 1 force = -0.00834129 0.00832615 0.01142871 + atom 34 type 1 force = -0.00006191 -0.00744199 0.01887061 + atom 35 type 1 force = 0.00032303 0.00770379 0.02062978 + atom 36 type 1 force = 0.00032302 -0.00770639 0.02063267 + atom 37 type 1 force = 0.00025158 0.00652651 0.02388411 + atom 38 type 1 force = 0.00025538 -0.00652584 0.02388570 + atom 39 type 1 force = -0.00006174 0.00744443 0.01886727 + atom 40 type 1 force = -0.00834612 -0.00832696 0.01143029 + atom 41 type 1 force = -0.03115162 -0.00689320 0.02625306 + atom 42 type 1 force = -0.02256652 0.00629190 0.01488727 + atom 43 type 1 force = 0.02380907 0.00524694 0.01407295 + atom 44 type 1 force = 0.02380628 -0.00524826 0.01407354 + atom 45 type 1 force = 0.02437884 0.00682284 0.01548864 + atom 46 type 1 force = 0.02437678 -0.00682318 0.01548417 + atom 47 type 1 force = -0.02256448 -0.00628969 0.01488531 + atom 48 type 1 force = -0.03115072 0.00689237 0.02625819 + atom 49 type 1 force = 0.01652292 0.00000087 -0.00018167 + atom 50 type 1 force = -0.02258638 -0.00000236 -0.01901080 + atom 51 type 1 force = -0.01608615 0.00000061 -0.03733669 + atom 52 type 1 force = 0.01491157 0.00000237 -0.02335750 + atom 53 type 1 force = 0.02149855 -0.00000127 -0.02503586 + atom 54 type 1 force = -0.00232673 0.00000003 -0.00720200 + atom 55 type 1 force = -0.01902907 0.00000244 -0.00736003 + atom 56 type 1 force = 0.03081661 0.00000114 -0.03704990 + + Total force = 0.138961 Total SCF correction = 0.000348 + + number of scf cycles = 28 + number of bfgs steps = 26 + + energy old = -474.2000636440 Ry + energy new = -474.2022391657 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.0688248657 bohr + new conv_thr = 0.0000000435 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.627051462 0.374745115 0.172462599 +Si 0.124958610 0.125723130 0.172749785 +Si 0.375264819 0.124570948 0.174527193 +Si 0.375264553 0.375429372 0.174527259 +Si 0.876156500 0.124827505 0.174016553 +Si 0.876155451 0.375172375 0.174016924 +Si 0.124958239 0.374276278 0.172751446 +Si 0.627052138 0.125254888 0.172461807 +Si 0.751505738 0.380917394 0.261666120 +Si 0.251031189 0.122894730 0.263462153 +Si 0.500060014 0.126100313 0.261999207 +Si 0.500059801 0.373899911 0.261999818 +Si 0.000104951 0.119961035 0.263458276 +Si 0.000104080 0.380037790 0.263459921 +Si 0.251031368 0.377103145 0.263463668 +Si 0.751506157 0.119082601 0.261664389 +Si 0.036417783 -0.000000326 0.351271192 +Si 0.204945436 -0.000000407 0.339560063 +Si 0.052142062 0.249999286 0.330739646 +Si 0.202373477 0.249998506 0.337593250 +Si 0.543090477 0.000000338 0.335122783 +Si 0.708148948 0.000000530 0.352325783 +Si 0.541242329 0.249999603 0.346543762 +Si 0.689350884 0.249999639 0.320191122 + + + + Writing output data file si.save + Check: negative starting charge= -0.004350 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004363 + + negative rho (up, down): 3.902E-03 0.000E+00 + + total cpu time spent up to now is 8071.7 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + negative rho (up, down): 3.895E-03 0.000E+00 + + total cpu time spent up to now is 8101.0 secs + + total energy = -474.20230822 Ry + Harris-Foulkes estimate = -474.20518386 Ry + estimated scf accuracy < 0.00411850 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.34E-06, avg # of iterations = 7.8 + + negative rho (up, down): 3.893E-03 0.000E+00 + + total cpu time spent up to now is 8126.6 secs + + total energy = -474.19610509 Ry + Harris-Foulkes estimate = -474.21293066 Ry + estimated scf accuracy < 0.08640849 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.34E-06, avg # of iterations = 7.2 + + negative rho (up, down): 3.892E-03 0.000E+00 + + total cpu time spent up to now is 8151.8 secs + + total energy = -474.20335564 Ry + Harris-Foulkes estimate = -474.20581628 Ry + estimated scf accuracy < 0.01550232 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.34E-06, avg # of iterations = 6.7 + + negative rho (up, down): 3.892E-03 0.000E+00 + + total cpu time spent up to now is 8171.2 secs + + total energy = -474.20392515 Ry + Harris-Foulkes estimate = -474.20537867 Ry + estimated scf accuracy < 0.01775053 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.34E-06, avg # of iterations = 1.8 + + negative rho (up, down): 3.890E-03 0.000E+00 + + total cpu time spent up to now is 8185.3 secs + + total energy = -474.20462065 Ry + Harris-Foulkes estimate = -474.20471914 Ry + estimated scf accuracy < 0.00041987 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.39E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.889E-03 0.000E+00 + + total cpu time spent up to now is 8202.1 secs + + total energy = -474.20466149 Ry + Harris-Foulkes estimate = -474.20474220 Ry + estimated scf accuracy < 0.00038748 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.20E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.888E-03 0.000E+00 + + total cpu time spent up to now is 8216.6 secs + + total energy = -474.20469566 Ry + Harris-Foulkes estimate = -474.20470502 Ry + estimated scf accuracy < 0.00002712 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.54E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.887E-03 0.000E+00 + + total cpu time spent up to now is 8234.3 secs + + total energy = -474.20469985 Ry + Harris-Foulkes estimate = -474.20470533 Ry + estimated scf accuracy < 0.00001813 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.03E-08, avg # of iterations = 2.3 + + negative rho (up, down): 3.887E-03 0.000E+00 + + total cpu time spent up to now is 8249.8 secs + + total energy = -474.20470207 Ry + Harris-Foulkes estimate = -474.20470361 Ry + estimated scf accuracy < 0.00000470 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.67E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.887E-03 0.000E+00 + + total cpu time spent up to now is 8266.4 secs + + total energy = -474.20470274 Ry + Harris-Foulkes estimate = -474.20470310 Ry + estimated scf accuracy < 0.00000095 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.41E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.886E-03 0.000E+00 + + total cpu time spent up to now is 8283.9 secs + + total energy = -474.20470287 Ry + Harris-Foulkes estimate = -474.20470307 Ry + estimated scf accuracy < 0.00000067 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.81E-10, avg # of iterations = 2.7 + + negative rho (up, down): 3.886E-03 0.000E+00 + + total cpu time spent up to now is 8299.6 secs + + total energy = -474.20470295 Ry + Harris-Foulkes estimate = -474.20470299 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.34E-11, avg # of iterations = 3.7 + + negative rho (up, down): 3.886E-03 0.000E+00 + + total cpu time spent up to now is 8316.6 secs + + total energy = -474.20470296 Ry + Harris-Foulkes estimate = -474.20470300 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.34E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.886E-03 0.000E+00 + + total cpu time spent up to now is 8331.3 secs + + total energy = -474.20470297 Ry + Harris-Foulkes estimate = -474.20470299 Ry + estimated scf accuracy < 0.00000032 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.34E-11, avg # of iterations = 1.0 + + negative rho (up, down): 3.886E-03 0.000E+00 + + total cpu time spent up to now is 8345.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0765 -12.6870 -12.4539 -11.8024 -11.3721 -11.3419 -11.3078 -11.1951 + -10.9298 -10.8438 -10.7609 -10.7329 -10.7247 -10.6531 -10.2443 -9.9773 + -9.8370 -9.8063 -9.7475 -9.6825 -9.4477 -9.3499 -9.2048 -9.1266 + -8.2632 -8.0244 -7.9870 -7.9059 -7.9025 -7.8578 -7.7827 -7.7797 + -7.7052 -7.5545 -7.2635 -7.1726 -6.7485 -6.5820 -6.2829 -6.2694 + -6.2113 -6.0770 -5.8421 -5.3539 -5.2307 -5.1278 -5.1223 -5.1181 + -5.0074 -4.8802 -4.6854 -4.6348 -4.5969 -4.4419 -4.4417 -4.4085 + -4.3516 -4.2735 -4.2029 -4.0533 -4.0222 -3.9136 -3.9024 -3.8034 + -3.7977 -3.7482 -3.7017 -3.6406 -3.6090 -3.4740 -3.3752 -3.2210 + -3.1628 -3.0782 -3.0284 -3.0145 -2.9651 -2.8440 -2.5703 -2.4514 + -2.3591 -2.2691 -2.2056 -2.0735 -2.0247 -1.9468 -1.8224 -1.7012 + -1.5526 -1.4393 -1.0532 -0.8496 -0.4865 -0.3666 -0.2663 -0.1447 + 0.0975 0.0993 0.3088 0.3540 0.4153 0.5590 0.6611 0.7726 + 0.8081 0.8644 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.9459 -12.5537 -12.3272 -11.9660 -11.6779 -11.5151 -11.3820 -11.2538 + -11.1738 -11.0196 -10.8293 -10.5978 -10.5497 -10.4162 -10.2517 -10.1378 + -9.8125 -9.6718 -9.6593 -9.5957 -9.5471 -9.4797 -9.4258 -8.5953 + -8.4523 -8.3647 -8.2209 -8.1101 -8.0078 -7.6545 -7.3317 -7.2911 + -7.2688 -7.2113 -7.1843 -6.7757 -6.6655 -6.5428 -5.8148 -5.8005 + -5.7815 -5.7613 -5.7377 -5.5241 -5.4011 -5.3755 -5.3160 -5.2231 + -5.0895 -4.9858 -4.9083 -4.8367 -4.7589 -4.7113 -4.5351 -4.4890 + -4.4378 -4.3562 -4.3391 -4.2884 -4.2456 -4.1475 -4.0603 -3.9841 + -3.8288 -3.8228 -3.7363 -3.6609 -3.6176 -3.5302 -3.5126 -3.3872 + -3.3661 -3.2863 -3.2408 -3.1979 -3.1488 -3.0501 -3.0351 -2.8545 + -2.8389 -2.7022 -2.4177 -2.3993 -1.9890 -1.8672 -1.7343 -1.5572 + -1.2576 -1.1060 -0.9835 -0.7328 -0.1536 -0.0110 0.0119 0.0428 + 0.3688 0.4876 0.5133 0.5249 0.8053 0.9131 0.9720 1.0101 + 1.1294 1.1300 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5859 -12.5384 -12.2206 -12.0806 -11.9846 -11.9256 -11.4038 -11.3103 + -10.9836 -10.8897 -10.8175 -10.8026 -10.6060 -10.5553 -10.2618 -10.1663 + -9.8540 -9.8326 -9.6518 -9.4926 -9.4230 -9.3603 -9.2300 -9.1517 + -8.2075 -8.1678 -8.0840 -7.9764 -7.7507 -7.7065 -7.6129 -7.5594 + -6.7044 -6.6582 -6.5778 -6.4875 -6.3846 -6.2484 -5.8922 -5.7514 + -5.6445 -5.6401 -5.4006 -5.3238 -5.3104 -5.3023 -5.2201 -5.1756 + -5.0962 -5.0883 -4.9925 -4.9348 -4.8912 -4.8737 -4.8707 -4.8428 + -4.6366 -4.6237 -4.5821 -4.5750 -4.5614 -4.5446 -4.3304 -4.2439 + -4.1688 -4.0983 -3.8452 -3.8277 -3.8075 -3.7826 -3.5411 -3.4851 + -3.4844 -3.3939 -3.3779 -3.2980 -3.2652 -3.2190 -3.1706 -3.1296 + -3.0471 -2.9718 -2.3662 -2.3596 -1.6073 -1.5366 -1.5155 -1.4900 + -1.2849 -1.2420 -1.0529 -0.7684 0.0804 0.1058 0.1355 0.3439 + 0.4381 0.4573 0.5507 0.6199 1.0578 1.0899 1.1085 1.1320 + 1.1929 1.2121 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9561 -12.9519 -12.0362 -12.0149 -11.5029 -11.4586 -11.2072 -11.2058 + -11.0818 -11.0661 -10.6922 -10.6332 -10.1614 -10.1456 -10.1429 -10.1079 + -10.0900 -10.0711 -9.8704 -9.8387 -9.7446 -9.6854 -8.5443 -8.5408 + -8.4127 -8.3391 -8.0071 -7.9722 -7.8438 -7.7969 -7.7845 -7.7713 + -7.7613 -7.6959 -7.2633 -7.1953 -6.6940 -6.6256 -6.2810 -6.2697 + -6.1752 -6.1592 -5.6940 -5.6697 -5.1718 -5.1548 -4.9921 -4.9643 + -4.9204 -4.8993 -4.7195 -4.7065 -4.5462 -4.5368 -4.3740 -4.3718 + -4.3472 -4.3000 -4.1156 -4.0992 -3.9048 -3.8638 -3.6956 -3.6757 + -3.6533 -3.6188 -3.5691 -3.5522 -3.5299 -3.5213 -3.4925 -3.4159 + -3.2647 -3.2615 -3.2404 -3.2252 -2.9342 -2.9164 -2.8061 -2.7757 + -2.3557 -2.2578 -2.2005 -2.0485 -2.0270 -1.9905 -1.7619 -1.7300 + -1.5161 -1.4997 -1.0063 -0.8950 -0.3645 -0.3269 -0.0092 0.0100 + 0.2955 0.3161 0.4842 0.5045 0.5550 0.5889 0.6857 0.7153 + 0.8493 0.9379 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.8253 -12.8210 -11.9245 -11.9121 -11.8137 -11.7991 -11.3939 -11.3521 + -10.9722 -10.9611 -10.7375 -10.7225 -10.5746 -10.5146 -10.0017 -9.9702 + -9.9580 -9.9305 -9.6974 -9.6396 -9.5013 -9.4547 -9.0870 -9.0314 + -8.2879 -8.2745 -8.1769 -8.1486 -7.8244 -7.8102 -7.3656 -7.3236 + -7.2954 -7.2660 -7.0192 -6.9549 -6.6548 -6.5730 -5.8632 -5.8565 + -5.7358 -5.7162 -5.6869 -5.6767 -5.4765 -5.4628 -5.0923 -5.0812 + -5.0339 -5.0275 -4.8781 -4.8563 -4.7067 -4.6914 -4.4757 -4.4645 + -4.4170 -4.4049 -4.2296 -4.1930 -4.0894 -4.0416 -4.0160 -4.0098 + -3.8955 -3.8669 -3.8039 -3.7919 -3.6241 -3.5799 -3.4647 -3.4511 + -3.2770 -3.2745 -3.2346 -3.1825 -3.1177 -3.0991 -3.0583 -2.9352 + -2.9170 -2.7882 -2.7249 -2.6774 -1.9365 -1.9191 -1.6522 -1.6277 + -1.1747 -1.1685 -0.9417 -0.7765 -0.0201 -0.0012 0.4400 0.4937 + 0.6532 0.6811 0.7059 0.7307 0.8471 0.8623 0.9010 0.9087 + 1.1956 1.2112 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4715 -12.4600 -12.4127 -12.4081 -11.5434 -11.5351 -11.5002 -11.4619 + -11.1051 -11.0830 -11.0648 -11.0409 -10.2914 -10.2495 -10.2208 -10.2185 + -9.6621 -9.6381 -9.6369 -9.5870 -9.4920 -9.4157 -9.3986 -9.3381 + -8.1640 -8.1336 -8.0165 -7.9860 -7.6787 -7.6566 -7.6469 -7.5717 + -6.7513 -6.7153 -6.7122 -6.6777 -6.0952 -6.0791 -6.0556 -6.0224 + -5.5444 -5.5378 -5.5047 -5.4860 -5.3015 -5.2715 -5.2332 -5.2021 + -4.9895 -4.9853 -4.8941 -4.8762 -4.7598 -4.7457 -4.7312 -4.7163 + -4.6993 -4.6930 -4.6694 -4.6648 -4.3963 -4.3828 -4.3618 -4.3358 + -4.0735 -4.0697 -4.0659 -4.0205 -3.7166 -3.6673 -3.6625 -3.5801 + -3.5088 -3.4267 -3.4202 -3.3730 -3.1816 -3.1034 -3.1028 -3.0166 + -2.9816 -2.8995 -2.8637 -2.8341 -1.5817 -1.5041 -1.4993 -1.4732 + -1.3231 -1.2837 -1.0270 -0.7985 0.4549 0.4941 0.5821 0.6584 + 0.6706 0.6727 0.7115 0.7185 1.0662 1.0887 1.1264 1.1629 + 1.1632 1.2254 + + the Fermi energy is -1.4864 ev + +! total energy = -474.20470297 Ry + Harris-Foulkes estimate = -474.20470298 Ry + estimated scf accuracy < 0.00000002 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -3005.70163433 Ry + hartree contribution = 1534.73662930 Ry + xc contribution = -255.77929834 Ry + ewald contribution = 1252.54275947 Ry + smearing contrib. (-TS) = -0.00315908 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 3.886E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00214757 -0.02365845 0.00781127 + atom 2 type 2 force = -0.00214764 0.02365860 0.00781131 + atom 3 type 2 force = 0.00216016 -0.02371561 0.00795984 + atom 4 type 2 force = 0.00215994 0.02371575 0.00795990 + atom 5 type 2 force = 0.00169411 -0.02352294 0.00780113 + atom 6 type 2 force = 0.00169427 0.02352283 0.00780111 + atom 7 type 2 force = -0.00235037 -0.02348030 0.00768006 + atom 8 type 2 force = -0.00235039 0.02348025 0.00768009 + atom 9 type 2 force = 0.00140583 -0.02365062 0.00796924 + atom 10 type 2 force = 0.00140600 0.02365060 0.00796923 + atom 11 type 2 force = -0.00120367 -0.02370715 0.00791034 + atom 12 type 2 force = -0.00120358 0.02370700 0.00791031 + atom 13 type 2 force = -0.00218464 -0.02377148 0.00815561 + atom 14 type 2 force = -0.00218475 0.02377156 0.00815565 + atom 15 type 2 force = 0.00298787 -0.02360829 0.00780375 + atom 16 type 2 force = 0.00298779 0.02360831 0.00780380 + atom 17 type 1 force = 0.00691417 -0.00000066 -0.00406516 + atom 18 type 1 force = -0.00723115 -0.00000047 -0.00357768 + atom 19 type 1 force = 0.00441309 0.00000051 -0.00385945 + atom 20 type 1 force = -0.00497894 0.00000027 -0.00410295 + atom 21 type 1 force = 0.00748067 -0.00000038 -0.00336857 + atom 22 type 1 force = -0.00880145 -0.00000023 -0.00414252 + atom 23 type 1 force = 0.00651626 -0.00000011 -0.00467145 + atom 24 type 1 force = -0.00482693 0.00000000 -0.00364423 + atom 25 type 1 force = -0.00125102 -0.00000485 -0.03089425 + atom 26 type 1 force = -0.00051267 0.00000110 -0.02205694 + atom 27 type 1 force = 0.00493355 0.00000094 -0.03218891 + atom 28 type 1 force = -0.00153852 0.00000115 -0.02001556 + atom 29 type 1 force = 0.00499504 -0.00000145 -0.03445776 + atom 30 type 1 force = 0.00190258 -0.00000107 -0.02462589 + atom 31 type 1 force = -0.00702005 0.00000167 -0.03303659 + atom 32 type 1 force = 0.00046452 0.00000033 -0.02121939 + atom 33 type 1 force = -0.00784843 0.00723826 0.01119062 + atom 34 type 1 force = -0.00009582 -0.00686009 0.01703168 + atom 35 type 1 force = 0.00027229 0.00704296 0.01992353 + atom 36 type 1 force = 0.00027228 -0.00704604 0.01992596 + atom 37 type 1 force = 0.00028244 0.00590067 0.02353841 + atom 38 type 1 force = 0.00028537 -0.00590012 0.02354075 + atom 39 type 1 force = -0.00009552 0.00686307 0.01702946 + atom 40 type 1 force = -0.00785252 -0.00723885 0.01119125 + atom 41 type 1 force = -0.03122506 -0.00720388 0.02726499 + atom 42 type 1 force = -0.02164035 0.00739874 0.01137152 + atom 43 type 1 force = 0.02301777 0.00562602 0.01332499 + atom 44 type 1 force = 0.02301583 -0.00562723 0.01332521 + atom 45 type 1 force = 0.02367313 0.00778506 0.01246315 + atom 46 type 1 force = 0.02367084 -0.00778513 0.01245858 + atom 47 type 1 force = -0.02163949 -0.00739653 0.01137019 + atom 48 type 1 force = -0.03122469 0.00720342 0.02727025 + atom 49 type 1 force = 0.01726206 0.00000112 0.00303348 + atom 50 type 1 force = -0.02462574 -0.00000265 -0.01686041 + atom 51 type 1 force = -0.01500841 0.00000014 -0.03692100 + atom 52 type 1 force = 0.01315104 0.00000224 -0.02068083 + atom 53 type 1 force = 0.02563931 -0.00000095 -0.02540264 + atom 54 type 1 force = -0.00422304 0.00000008 -0.00602733 + atom 55 type 1 force = -0.01524329 0.00000204 -0.00706966 + atom 56 type 1 force = 0.02799748 0.00000083 -0.03854751 + + Total force = 0.135632 Total SCF correction = 0.000170 + + number of scf cycles = 29 + number of bfgs steps = 27 + + energy old = -474.2022391657 Ry + energy new = -474.2047029684 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.1032372986 bohr + new conv_thr = 0.0000000493 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.626722567 0.374971926 0.172500010 +Si 0.124907097 0.125672086 0.173543749 +Si 0.375242728 0.124675080 0.174800559 +Si 0.375242597 0.375325303 0.174800506 +Si 0.876189090 0.124968615 0.174313527 +Si 0.876188401 0.375031295 0.174313731 +Si 0.124906805 0.374327291 0.173544941 +Si 0.626723043 0.125028065 0.172499486 +Si 0.751181466 0.381318573 0.261647925 +Si 0.251298304 0.123077516 0.264375820 +Si 0.499941683 0.126815228 0.262513968 +Si 0.499941491 0.373185022 0.262514478 +Si -0.000000035 0.119440407 0.264456179 +Si -0.000000623 0.380558443 0.264457589 +Si 0.251298616 0.376920565 0.264376952 +Si 0.751181813 0.118681445 0.261646528 +Si 0.035821934 -0.000000395 0.353032581 +Si 0.204278907 -0.000000418 0.338469744 +Si 0.052675580 0.249999411 0.329786377 +Si 0.203009095 0.249998692 0.338414343 +Si 0.543317803 0.000000260 0.334108625 +Si 0.710323246 0.000000436 0.355108501 +Si 0.539890264 0.249999729 0.349333169 +Si 0.688755404 0.249999769 0.320622143 + + + + Writing output data file si.save + Check: negative starting charge= -0.004363 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004386 + + negative rho (up, down): 3.930E-03 0.000E+00 + + total cpu time spent up to now is 8351.0 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.5 + + negative rho (up, down): 3.913E-03 0.000E+00 + + total cpu time spent up to now is 8382.3 secs + + total energy = -474.20384406 Ry + Harris-Foulkes estimate = -474.20961065 Ry + estimated scf accuracy < 0.00832730 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.73E-06, avg # of iterations = 6.5 + + negative rho (up, down): 3.909E-03 0.000E+00 + + total cpu time spent up to now is 8406.8 secs + + total energy = -474.19104212 Ry + Harris-Foulkes estimate = -474.22479163 Ry + estimated scf accuracy < 0.17168717 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.73E-06, avg # of iterations = 7.3 + + negative rho (up, down): 3.908E-03 0.000E+00 + + total cpu time spent up to now is 8432.1 secs + + total energy = -474.20566466 Ry + Harris-Foulkes estimate = -474.21098547 Ry + estimated scf accuracy < 0.03549615 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.73E-06, avg # of iterations = 6.3 + + negative rho (up, down): 3.907E-03 0.000E+00 + + total cpu time spent up to now is 8451.5 secs + + total energy = -474.20710840 Ry + Harris-Foulkes estimate = -474.20991682 Ry + estimated scf accuracy < 0.02932552 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.73E-06, avg # of iterations = 3.5 + + negative rho (up, down): 3.905E-03 0.000E+00 + + total cpu time spent up to now is 8466.6 secs + + total energy = -474.20839350 Ry + Harris-Foulkes estimate = -474.20860708 Ry + estimated scf accuracy < 0.00087565 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.98E-07, avg # of iterations = 5.3 + + negative rho (up, down): 3.903E-03 0.000E+00 + + total cpu time spent up to now is 8485.2 secs + + total energy = -474.20848669 Ry + Harris-Foulkes estimate = -474.20865088 Ry + estimated scf accuracy < 0.00077839 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.42E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.901E-03 0.000E+00 + + total cpu time spent up to now is 8499.7 secs + + total energy = -474.20855559 Ry + Harris-Foulkes estimate = -474.20857305 Ry + estimated scf accuracy < 0.00004646 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.64E-08, avg # of iterations = 3.2 + + negative rho (up, down): 3.900E-03 0.000E+00 + + total cpu time spent up to now is 8518.2 secs + + total energy = -474.20856318 Ry + Harris-Foulkes estimate = -474.20857303 Ry + estimated scf accuracy < 0.00003163 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.80E-08, avg # of iterations = 2.8 + + negative rho (up, down): 3.900E-03 0.000E+00 + + total cpu time spent up to now is 8534.1 secs + + total energy = -474.20856703 Ry + Harris-Foulkes estimate = -474.20857015 Ry + estimated scf accuracy < 0.00001027 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.83E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.900E-03 0.000E+00 + + total cpu time spent up to now is 8550.3 secs + + total energy = -474.20856845 Ry + Harris-Foulkes estimate = -474.20856909 Ry + estimated scf accuracy < 0.00000168 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.55E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.900E-03 0.000E+00 + + total cpu time spent up to now is 8567.4 secs + + total energy = -474.20856869 Ry + Harris-Foulkes estimate = -474.20856901 Ry + estimated scf accuracy < 0.00000104 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.92E-10, avg # of iterations = 2.5 + + negative rho (up, down): 3.900E-03 0.000E+00 + + total cpu time spent up to now is 8582.9 secs + + total energy = -474.20856884 Ry + Harris-Foulkes estimate = -474.20856889 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.43E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.900E-03 0.000E+00 + + total cpu time spent up to now is 8600.3 secs + + total energy = -474.20856884 Ry + Harris-Foulkes estimate = -474.20856889 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.43E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.900E-03 0.000E+00 + + total cpu time spent up to now is 8615.7 secs + + total energy = -474.20856880 Ry + Harris-Foulkes estimate = -474.20856894 Ry + estimated scf accuracy < 0.00000167 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.43E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.900E-03 0.000E+00 + + total cpu time spent up to now is 8630.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0644 -12.6770 -12.4392 -11.7971 -11.3672 -11.3291 -11.2972 -11.1931 + -10.9358 -10.8331 -10.7450 -10.7292 -10.7198 -10.6484 -10.2471 -9.9750 + -9.8290 -9.7972 -9.7435 -9.6624 -9.4318 -9.3511 -9.1971 -9.1207 + -8.2638 -8.0164 -7.9863 -7.9078 -7.9009 -7.8498 -7.8097 -7.7609 + -7.6969 -7.5353 -7.2641 -7.1689 -6.7444 -6.5772 -6.2841 -6.2696 + -6.2133 -6.0780 -5.8381 -5.3475 -5.2370 -5.1242 -5.1087 -5.1010 + -5.0067 -4.8722 -4.6756 -4.6371 -4.5930 -4.4427 -4.4350 -4.4080 + -4.3517 -4.2822 -4.1891 -4.0597 -4.0245 -3.9055 -3.8944 -3.8091 + -3.7846 -3.7514 -3.7028 -3.6377 -3.6058 -3.4469 -3.3782 -3.2233 + -3.1523 -3.0798 -3.0136 -2.9967 -2.9625 -2.8276 -2.5693 -2.4495 + -2.3753 -2.2638 -2.2043 -2.0886 -1.9834 -1.9660 -1.8354 -1.7223 + -1.5424 -1.4284 -1.0443 -0.8611 -0.4785 -0.3669 -0.2474 -0.1385 + 0.0940 0.1013 0.3041 0.3477 0.3920 0.5376 0.6599 0.7585 + 0.8061 0.8585 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.9339 -12.5435 -12.3125 -11.9540 -11.6740 -11.5066 -11.3691 -11.2495 + -11.1636 -11.0175 -10.8333 -10.5941 -10.5463 -10.4118 -10.2370 -10.1402 + -9.8043 -9.6689 -9.6567 -9.5944 -9.5375 -9.4690 -9.4120 -8.5933 + -8.4449 -8.3617 -8.2172 -8.1104 -7.9956 -7.6384 -7.3341 -7.2919 + -7.2632 -7.2180 -7.1765 -6.7732 -6.6629 -6.5339 -5.8129 -5.8027 + -5.7800 -5.7614 -5.7376 -5.5145 -5.3994 -5.3557 -5.3213 -5.2194 + -5.0825 -4.9804 -4.9089 -4.8349 -4.7510 -4.7089 -4.5284 -4.4832 + -4.4388 -4.3526 -4.3407 -4.2954 -4.2433 -4.1432 -4.0569 -3.9811 + -3.8199 -3.8073 -3.7370 -3.6606 -3.5770 -3.5317 -3.5136 -3.3920 + -3.3678 -3.2946 -3.2405 -3.1852 -3.1414 -3.0616 -3.0388 -2.8491 + -2.8318 -2.6680 -2.4156 -2.3931 -2.0016 -1.8824 -1.7470 -1.5811 + -1.2409 -1.0999 -0.9702 -0.7446 -0.1525 -0.0228 0.0325 0.0421 + 0.3498 0.4907 0.5170 0.5226 0.8076 0.9130 0.9718 1.0077 + 1.1289 1.1372 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5728 -12.5275 -12.2072 -12.0751 -11.9674 -11.9144 -11.4005 -11.3079 + -10.9789 -10.8888 -10.8058 -10.7909 -10.6074 -10.5552 -10.2577 -10.1606 + -9.8556 -9.8360 -9.6420 -9.4835 -9.4170 -9.3526 -9.2215 -9.1492 + -8.2067 -8.1551 -8.0751 -7.9624 -7.7481 -7.7083 -7.6081 -7.5533 + -6.7048 -6.6546 -6.5627 -6.4885 -6.3764 -6.2357 -5.8944 -5.7585 + -5.6477 -5.6398 -5.4018 -5.3200 -5.3123 -5.2956 -5.2094 -5.1568 + -5.0925 -5.0901 -4.9951 -4.9407 -4.8850 -4.8662 -4.8636 -4.8323 + -4.6335 -4.6202 -4.5745 -4.5729 -4.5546 -4.5437 -4.3252 -4.2464 + -4.1665 -4.0975 -3.8439 -3.8248 -3.8094 -3.7887 -3.5308 -3.4838 + -3.4837 -3.3919 -3.3638 -3.3007 -3.2365 -3.2191 -3.1669 -3.1263 + -3.0425 -2.9645 -2.3632 -2.3568 -1.6410 -1.5544 -1.5389 -1.5000 + -1.2623 -1.2298 -1.0314 -0.7720 0.0683 0.0994 0.1378 0.3458 + 0.4375 0.4721 0.5557 0.6272 1.0537 1.0803 1.1017 1.1325 + 1.1944 1.2140 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9484 -12.9359 -12.0267 -12.0008 -11.5050 -11.4493 -11.2040 -11.1830 + -11.0769 -11.0644 -10.7060 -10.6225 -10.1497 -10.1405 -10.1307 -10.1052 + -10.0884 -10.0629 -9.8768 -9.8194 -9.7442 -9.6608 -8.5417 -8.5352 + -8.4167 -8.3203 -8.0174 -7.9672 -7.8432 -7.7885 -7.7807 -7.7708 + -7.7558 -7.6898 -7.2610 -7.1898 -6.6921 -6.6206 -6.2837 -6.2681 + -6.1781 -6.1590 -5.7000 -5.6488 -5.1632 -5.1449 -4.9928 -4.9648 + -4.9232 -4.9019 -4.7182 -4.6923 -4.5484 -4.5401 -4.3713 -4.3594 + -4.3516 -4.2871 -4.1060 -4.0791 -3.9090 -3.8656 -3.6992 -3.6827 + -3.6425 -3.6201 -3.5601 -3.5454 -3.5199 -3.5104 -3.4935 -3.4045 + -3.2699 -3.2656 -3.2260 -3.2172 -2.9300 -2.9094 -2.8027 -2.7639 + -2.3666 -2.2521 -2.2113 -2.0443 -2.0065 -2.0004 -1.7732 -1.7544 + -1.5123 -1.4808 -0.9916 -0.9127 -0.3711 -0.3109 -0.0052 0.0166 + 0.2981 0.3172 0.4728 0.4919 0.5462 0.5911 0.6676 0.7332 + 0.8367 0.9170 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.8174 -12.8052 -11.9116 -11.8984 -11.8030 -11.7919 -11.3956 -11.3430 + -10.9747 -10.9479 -10.7355 -10.7077 -10.5860 -10.5036 -10.0007 -9.9662 + -9.9550 -9.9251 -9.6956 -9.6316 -9.4957 -9.4308 -9.0915 -9.0168 + -8.2892 -8.2704 -8.1702 -8.1430 -7.8170 -7.7940 -7.3713 -7.3269 + -7.2897 -7.2592 -7.0276 -6.9444 -6.6525 -6.5651 -5.8629 -5.8565 + -5.7398 -5.7140 -5.6905 -5.6594 -5.4719 -5.4510 -5.0907 -5.0791 + -5.0421 -5.0291 -4.8755 -4.8508 -4.7062 -4.6765 -4.4676 -4.4620 + -4.4141 -4.3910 -4.2401 -4.1935 -4.0806 -4.0356 -4.0055 -3.9960 + -3.8887 -3.8638 -3.7937 -3.7896 -3.6292 -3.5496 -3.4678 -3.4531 + -3.2818 -3.2746 -3.2340 -3.1763 -3.1210 -3.1069 -3.0670 -2.9352 + -2.9177 -2.7813 -2.7109 -2.6432 -1.9497 -1.9326 -1.6651 -1.6483 + -1.1627 -1.1613 -0.9267 -0.7907 -0.0293 0.0165 0.4308 0.4828 + 0.6430 0.6771 0.6965 0.7303 0.8570 0.8640 0.9021 0.9201 + 1.1940 1.2078 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4567 -12.4488 -12.4089 -12.3903 -11.5390 -11.5208 -11.4945 -11.4467 + -11.1034 -11.0880 -11.0553 -11.0312 -10.3023 -10.2536 -10.2150 -10.2079 + -9.6638 -9.6378 -9.6312 -9.5789 -9.4885 -9.4040 -9.3955 -9.3172 + -8.1634 -8.1230 -8.0057 -7.9743 -7.6811 -7.6575 -7.6383 -7.5668 + -6.7445 -6.7141 -6.7033 -6.6695 -6.0918 -6.0889 -6.0482 -6.0140 + -5.5499 -5.5422 -5.4999 -5.4857 -5.3073 -5.2786 -5.2193 -5.1889 + -4.9933 -4.9918 -4.8814 -4.8655 -4.7512 -4.7456 -4.7178 -4.7154 + -4.6899 -4.6897 -4.6614 -4.6575 -4.3943 -4.3786 -4.3546 -4.3194 + -4.0771 -4.0757 -4.0603 -4.0174 -3.7315 -3.6781 -3.6544 -3.5698 + -3.5087 -3.4189 -3.4121 -3.3514 -3.1841 -3.1097 -3.0999 -3.0126 + -2.9873 -2.8870 -2.8515 -2.8275 -1.6210 -1.5238 -1.5079 -1.5033 + -1.2953 -1.2647 -1.0064 -0.8018 0.4434 0.4931 0.5731 0.6610 + 0.6712 0.6757 0.7052 0.7270 1.0770 1.0930 1.1272 1.1474 + 1.1675 1.2105 + + the Fermi energy is -1.4952 ev + +! total energy = -474.20856884 Ry + Harris-Foulkes estimate = -474.20856888 Ry + estimated scf accuracy < 0.00000004 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2999.87613433 Ry + hartree contribution = 1531.82120524 Ry + xc contribution = -255.73695571 Ry + ewald contribution = 1249.58623444 Ry + smearing contrib. (-TS) = -0.00291848 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 3.900E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00204525 -0.02363763 0.00776327 + atom 2 type 2 force = -0.00204528 0.02363775 0.00776329 + atom 3 type 2 force = 0.00208386 -0.02371533 0.00798265 + atom 4 type 2 force = 0.00208371 0.02371543 0.00798272 + atom 5 type 2 force = 0.00169530 -0.02350846 0.00780440 + atom 6 type 2 force = 0.00169540 0.02350837 0.00780442 + atom 7 type 2 force = -0.00243951 -0.02346173 0.00774110 + atom 8 type 2 force = -0.00243955 0.02346171 0.00774116 + atom 9 type 2 force = 0.00117722 -0.02365976 0.00808906 + atom 10 type 2 force = 0.00117739 0.02365975 0.00808902 + atom 11 type 2 force = -0.00103791 -0.02372674 0.00792365 + atom 12 type 2 force = -0.00103785 0.02372664 0.00792362 + atom 13 type 2 force = -0.00219153 -0.02372919 0.00817686 + atom 14 type 2 force = -0.00219164 0.02372922 0.00817689 + atom 15 type 2 force = 0.00285458 -0.02355299 0.00784916 + atom 16 type 2 force = 0.00285457 0.02355303 0.00784922 + atom 17 type 1 force = 0.00659270 -0.00000035 -0.00386828 + atom 18 type 1 force = -0.00710547 -0.00000038 -0.00323548 + atom 19 type 1 force = 0.00401863 0.00000034 -0.00352770 + atom 20 type 1 force = -0.00500515 0.00000018 -0.00390054 + atom 21 type 1 force = 0.00743199 -0.00000038 -0.00329608 + atom 22 type 1 force = -0.00836480 -0.00000017 -0.00394020 + atom 23 type 1 force = 0.00664182 -0.00000016 -0.00455730 + atom 24 type 1 force = -0.00431023 0.00000007 -0.00314946 + atom 25 type 1 force = -0.00173408 -0.00000389 -0.02796903 + atom 26 type 1 force = -0.00069939 0.00000154 -0.02022469 + atom 27 type 1 force = 0.00582942 -0.00000013 -0.02864370 + atom 28 type 1 force = -0.00223549 0.00000136 -0.01931883 + atom 29 type 1 force = 0.00455911 -0.00000103 -0.03589965 + atom 30 type 1 force = 0.00245243 -0.00000061 -0.02264008 + atom 31 type 1 force = -0.00890696 0.00000099 -0.03234533 + atom 32 type 1 force = 0.00138811 0.00000013 -0.02021432 + atom 33 type 1 force = -0.00644604 0.00580322 0.01108604 + atom 34 type 1 force = -0.00019787 -0.00618550 0.01427811 + atom 35 type 1 force = 0.00032250 0.00615718 0.01903925 + atom 36 type 1 force = 0.00032272 -0.00616070 0.01904167 + atom 37 type 1 force = 0.00003026 0.00485310 0.02309267 + atom 38 type 1 force = 0.00003183 -0.00485279 0.02309559 + atom 39 type 1 force = -0.00019697 0.00618897 0.01427736 + atom 40 type 1 force = -0.00644890 -0.00580354 0.01108586 + atom 41 type 1 force = -0.03154351 -0.00737587 0.02863651 + atom 42 type 1 force = -0.02049088 0.00871274 0.00742003 + atom 43 type 1 force = 0.02169713 0.00606605 0.01305570 + atom 44 type 1 force = 0.02169593 -0.00606724 0.01305514 + atom 45 type 1 force = 0.02282435 0.00864729 0.00906751 + atom 46 type 1 force = 0.02282218 -0.00864700 0.00906288 + atom 47 type 1 force = -0.02049140 -0.00871065 0.00741933 + atom 48 type 1 force = -0.03154397 0.00737559 0.02864140 + atom 49 type 1 force = 0.01739386 0.00000151 0.00672384 + atom 50 type 1 force = -0.02670567 -0.00000283 -0.01482809 + atom 51 type 1 force = -0.01420348 -0.00000060 -0.03648552 + atom 52 type 1 force = 0.01153695 0.00000207 -0.01718944 + atom 53 type 1 force = 0.03046565 -0.00000059 -0.02669504 + atom 54 type 1 force = -0.00585754 0.00000006 -0.00499155 + atom 55 type 1 force = -0.01117409 0.00000145 -0.00742899 + atom 56 type 1 force = 0.02541078 0.00000053 -0.04039010 + + Total force = 0.133220 Total SCF correction = 0.000253 + + number of scf cycles = 30 + number of bfgs steps = 28 + + energy old = -474.2047029684 Ry + energy new = -474.2085688442 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.1548559479 bohr + new conv_thr = 0.0000000773 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.626215233 0.375273444 0.172499633 +Si 0.124828782 0.125612809 0.174632115 +Si 0.375217146 0.124812477 0.175181842 +Si 0.375217213 0.375187985 0.175181618 +Si 0.876221602 0.125168648 0.174766425 +Si 0.876221417 0.374831296 0.174766390 +Si 0.124828628 0.374386542 0.174632613 +Si 0.626215401 0.124726548 0.172499496 +Si 0.750660926 0.381936456 0.261704319 +Si 0.251676326 0.123398485 0.265625445 +Si 0.499783938 0.127921314 0.263262776 +Si 0.499783772 0.372078975 0.263263135 +Si -0.000123658 0.118665213 0.265857000 +Si -0.000123821 0.381333680 0.265858067 +Si 0.251676833 0.376599893 0.265626031 +Si 0.750661159 0.118063599 0.261703419 +Si 0.035015669 -0.000000491 0.355881952 +Si 0.203055922 -0.000000448 0.336849176 +Si 0.053534728 0.249999578 0.328254613 +Si 0.203911682 0.249998970 0.339742342 +Si 0.544015464 0.000000148 0.332473970 +Si 0.713410754 0.000000296 0.359412828 +Si 0.537965541 0.249999909 0.353583003 +Si 0.687741709 0.249999955 0.321046923 + + + + Writing output data file si.save + Check: negative starting charge= -0.004386 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004399 + + negative rho (up, down): 3.957E-03 0.000E+00 + + total cpu time spent up to now is 8636.5 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 7.5 + + negative rho (up, down): 3.916E-03 0.000E+00 + + total cpu time spent up to now is 8670.7 secs + + total energy = -474.20902289 Ry + Harris-Foulkes estimate = -474.21586893 Ry + estimated scf accuracy < 0.01033473 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.87E-06, avg # of iterations = 6.8 + + negative rho (up, down): 3.912E-03 0.000E+00 + + total cpu time spent up to now is 8695.4 secs + + total energy = -474.19408037 Ry + Harris-Foulkes estimate = -474.23012200 Ry + estimated scf accuracy < 0.17481110 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.87E-06, avg # of iterations = 7.3 + + negative rho (up, down): 3.910E-03 0.000E+00 + + total cpu time spent up to now is 8720.7 secs + + total energy = -474.20730872 Ry + Harris-Foulkes estimate = -474.22041577 Ry + estimated scf accuracy < 0.09817611 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.87E-06, avg # of iterations = 7.2 + + negative rho (up, down): 3.908E-03 0.000E+00 + + total cpu time spent up to now is 8741.8 secs + + total energy = -474.21325895 Ry + Harris-Foulkes estimate = -474.21530754 Ry + estimated scf accuracy < 0.01103740 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.87E-06, avg # of iterations = 2.7 + + negative rho (up, down): 3.904E-03 0.000E+00 + + total cpu time spent up to now is 8756.9 secs + + total energy = -474.21409351 Ry + Harris-Foulkes estimate = -474.21445090 Ry + estimated scf accuracy < 0.00154572 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.78E-07, avg # of iterations = 4.3 + + negative rho (up, down): 3.903E-03 0.000E+00 + + total cpu time spent up to now is 8774.0 secs + + total energy = -474.21421951 Ry + Harris-Foulkes estimate = -474.21438174 Ry + estimated scf accuracy < 0.00068390 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.89E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.901E-03 0.000E+00 + + total cpu time spent up to now is 8788.7 secs + + total energy = -474.21427861 Ry + Harris-Foulkes estimate = -474.21431640 Ry + estimated scf accuracy < 0.00012955 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.36E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.901E-03 0.000E+00 + + total cpu time spent up to now is 8805.0 secs + + total energy = -474.21429551 Ry + Harris-Foulkes estimate = -474.21430624 Ry + estimated scf accuracy < 0.00003296 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.87E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.900E-03 0.000E+00 + + total cpu time spent up to now is 8821.5 secs + + total energy = -474.21429938 Ry + Harris-Foulkes estimate = -474.21430382 Ry + estimated scf accuracy < 0.00001363 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.75E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.900E-03 0.000E+00 + + total cpu time spent up to now is 8837.9 secs + + total energy = -474.21430151 Ry + Harris-Foulkes estimate = -474.21430250 Ry + estimated scf accuracy < 0.00000300 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.71E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.900E-03 0.000E+00 + + total cpu time spent up to now is 8854.5 secs + + total energy = -474.21430194 Ry + Harris-Foulkes estimate = -474.21430233 Ry + estimated scf accuracy < 0.00000118 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.73E-10, avg # of iterations = 2.5 + + negative rho (up, down): 3.900E-03 0.000E+00 + + total cpu time spent up to now is 8870.0 secs + + total energy = -474.21430213 Ry + Harris-Foulkes estimate = -474.21430218 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.61E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.900E-03 0.000E+00 + + total cpu time spent up to now is 8888.3 secs + + total energy = -474.21430214 Ry + Harris-Foulkes estimate = -474.21430218 Ry + estimated scf accuracy < 0.00000026 Ry + + iteration # 14 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.61E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.900E-03 0.000E+00 + + total cpu time spent up to now is 8903.3 secs + + total energy = -474.21430216 Ry + Harris-Foulkes estimate = -474.21430217 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 15 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.85E-11, avg # of iterations = 1.0 + + negative rho (up, down): 3.900E-03 0.000E+00 + + total cpu time spent up to now is 8917.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0498 -12.6661 -12.4174 -11.7911 -11.3610 -11.3118 -11.2807 -11.1909 + -10.9443 -10.8188 -10.7195 -10.7183 -10.7132 -10.6405 -10.2506 -9.9807 + -9.8390 -9.7795 -9.7328 -9.6168 -9.4100 -9.3526 -9.1865 -9.1093 + -8.2656 -8.0085 -7.9874 -7.9133 -7.8931 -7.8424 -7.8352 -7.7309 + -7.6831 -7.5104 -7.2638 -7.1614 -6.7380 -6.5688 -6.2856 -6.2696 + -6.2154 -6.0788 -5.8323 -5.3425 -5.2477 -5.1272 -5.0933 -5.0656 + -5.0061 -4.8637 -4.6637 -4.6440 -4.5887 -4.4453 -4.4189 -4.4087 + -4.3522 -4.2943 -4.1709 -4.0698 -4.0252 -3.8946 -3.8880 -3.8185 + -3.7692 -3.7516 -3.7017 -3.6380 -3.5963 -3.3986 -3.3840 -3.2241 + -3.1458 -3.0821 -2.9824 -2.9766 -2.9525 -2.8023 -2.5683 -2.4446 + -2.3936 -2.2565 -2.1906 -2.1202 -2.0013 -1.9127 -1.8656 -1.7584 + -1.5277 -1.4120 -1.0306 -0.8707 -0.4679 -0.3761 -0.2171 -0.1340 + 0.0876 0.1023 0.2982 0.3339 0.3607 0.5041 0.6594 0.7260 + 0.8106 0.8481 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.9192 -12.5325 -12.2909 -11.9384 -11.6699 -11.4975 -11.3501 -11.2443 + -11.1480 -11.0140 -10.8381 -10.5846 -10.5387 -10.4042 -10.2172 -10.1429 + -9.7937 -9.6645 -9.6515 -9.5939 -9.5297 -9.4582 -9.3782 -8.5866 + -8.4354 -8.3576 -8.2115 -8.1113 -7.9792 -7.6203 -7.3385 -7.2920 + -7.2552 -7.2261 -7.1631 -6.7642 -6.6584 -6.5199 -5.8126 -5.8039 + -5.7782 -5.7623 -5.7353 -5.5039 -5.4001 -5.3368 -5.3209 -5.2114 + -5.0722 -4.9736 -4.9132 -4.8339 -4.7419 -4.7049 -4.5203 -4.4810 + -4.4417 -4.3474 -4.3407 -4.3015 -4.2414 -4.1329 -4.0509 -3.9744 + -3.8097 -3.7873 -3.7359 -3.6582 -3.5440 -3.5288 -3.4938 -3.4010 + -3.3687 -3.3067 -3.2383 -3.1692 -3.1302 -3.0741 -3.0353 -2.8366 + -2.8141 -2.6114 -2.4103 -2.3814 -2.0280 -1.9127 -1.7779 -1.6167 + -1.2132 -1.0888 -0.9486 -0.7559 -0.1537 -0.0430 0.0219 0.0799 + 0.3208 0.4875 0.5103 0.5350 0.8110 0.9082 0.9680 0.9934 + 1.1219 1.1354 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5572 -12.5135 -12.1915 -12.0703 -11.9415 -11.8983 -11.3964 -11.3058 + -10.9730 -10.8886 -10.7896 -10.7726 -10.6070 -10.5547 -10.2426 -10.1495 + -9.8562 -9.8407 -9.6291 -9.4742 -9.4092 -9.3415 -9.2014 -9.1429 + -8.2061 -8.1384 -8.0678 -7.9442 -7.7455 -7.7122 -7.5974 -7.5441 + -6.7042 -6.6490 -6.5439 -6.4905 -6.3647 -6.2198 -5.8982 -5.7688 + -5.6524 -5.6391 -5.4075 -5.3396 -5.2926 -5.2837 -5.1939 -5.1292 + -5.0931 -5.0876 -4.9968 -4.9502 -4.8807 -4.8572 -4.8522 -4.8144 + -4.6302 -4.6150 -4.5717 -4.5606 -4.5432 -4.5406 -4.3184 -4.2502 + -4.1612 -4.0960 -3.8366 -3.8202 -3.8095 -3.7969 -3.5162 -3.4816 + -3.4782 -3.3964 -3.3482 -3.2980 -3.2189 -3.1970 -3.1574 -3.1173 + -3.0194 -2.9500 -2.3560 -2.3516 -1.7062 -1.6020 -1.5770 -1.5135 + -1.2249 -1.1993 -0.9952 -0.7703 0.0422 0.0868 0.1501 0.3505 + 0.4355 0.4895 0.5458 0.6441 1.0467 1.0619 1.0900 1.1319 + 1.1947 1.2139 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9449 -12.9095 -12.0190 -11.9786 -11.5066 -11.4337 -11.2002 -11.1498 + -11.0740 -11.0595 -10.7232 -10.6042 -10.1402 -10.1349 -10.1061 -10.1035 + -10.0846 -10.0517 -9.8878 -9.8055 -9.7419 -9.6111 -8.5405 -8.5253 + -8.4217 -8.2903 -8.0373 -7.9566 -7.8390 -7.8106 -7.7844 -7.7438 + -7.7312 -7.6765 -7.2566 -7.1798 -6.6893 -6.6109 -6.2872 -6.2662 + -6.1803 -6.1585 -5.7118 -5.6180 -5.1639 -5.1198 -4.9973 -4.9665 + -4.9342 -4.8990 -4.7212 -4.6714 -4.5561 -4.5439 -4.3684 -4.3556 + -4.3418 -4.2673 -4.0948 -4.0503 -3.9143 -3.8704 -3.7026 -3.6959 + -3.6298 -3.6232 -3.5479 -3.5364 -3.5034 -3.4966 -3.4848 -3.3891 + -3.2781 -3.2678 -3.2040 -3.2004 -2.9232 -2.8974 -2.8012 -2.7419 + -2.3813 -2.2478 -2.2039 -2.0828 -2.0331 -1.9244 -1.8151 -1.7783 + -1.5084 -1.4520 -0.9695 -0.9317 -0.3851 -0.2868 -0.0100 0.0300 + 0.2923 0.3165 0.4561 0.4791 0.5323 0.5917 0.6398 0.7549 + 0.8197 0.8871 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.8137 -12.7789 -11.9036 -11.8731 -11.7931 -11.7779 -11.3971 -11.3276 + -10.9812 -10.9291 -10.7346 -10.6830 -10.5988 -10.4849 -9.9982 -9.9619 + -9.9475 -9.9177 -9.6935 -9.6190 -9.4972 -9.3893 -9.0966 -8.9925 + -8.2920 -8.2637 -8.1613 -8.1329 -7.8161 -7.7659 -7.3824 -7.3345 + -7.2806 -7.2473 -7.0342 -6.9260 -6.6492 -6.5510 -5.8684 -5.8511 + -5.7465 -5.7159 -5.6938 -5.6319 -5.4706 -5.4290 -5.0958 -5.0789 + -5.0498 -5.0317 -4.8718 -4.8437 -4.7090 -4.6582 -4.4591 -4.4561 + -4.4090 -4.3733 -4.2523 -4.1952 -4.0693 -4.0263 -3.9931 -3.9778 + -3.8737 -3.8557 -3.7879 -3.7748 -3.6373 -3.5078 -3.4711 -3.4554 + -3.2887 -3.2749 -3.2365 -3.1646 -3.1282 -3.1110 -3.0723 -2.9360 + -2.9060 -2.7716 -2.6880 -2.5831 -1.9821 -1.9547 -1.7190 -1.6564 + -1.1495 -1.1407 -0.9024 -0.8056 -0.0459 0.0405 0.4156 0.4648 + 0.6181 0.6643 0.6806 0.7386 0.8604 0.8708 0.9012 0.9366 + 1.1891 1.2029 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4527 -12.4207 -12.4049 -12.3659 -11.5400 -11.4965 -11.4895 -11.4260 + -11.1024 -11.0930 -11.0385 -11.0139 -10.3142 -10.2601 -10.2057 -10.1891 + -9.6642 -9.6394 -9.6186 -9.5651 -9.4851 -9.3921 -9.3856 -9.2844 + -8.1632 -8.1087 -8.0036 -7.9510 -7.6847 -7.6600 -7.6227 -7.5597 + -6.7405 -6.7123 -6.6856 -6.6570 -6.1060 -6.0931 -6.0349 -6.0004 + -5.5570 -5.5491 -5.4929 -5.4848 -5.3171 -5.2921 -5.1970 -5.1693 + -5.0082 -4.9979 -4.8616 -4.8482 -4.7449 -4.7413 -4.7140 -4.7053 + -4.6820 -4.6745 -4.6501 -4.6443 -4.3901 -4.3715 -4.3439 -4.2945 + -4.0872 -4.0779 -4.0519 -4.0130 -3.7469 -3.6980 -3.6293 -3.5541 + -3.5076 -3.4242 -3.3895 -3.3149 -3.1869 -3.1143 -3.0943 -3.0119 + -2.9944 -2.8658 -2.8215 -2.8153 -1.6913 -1.5751 -1.5568 -1.5111 + -1.2525 -1.2258 -0.9714 -0.7993 0.4239 0.4918 0.5588 0.6445 + 0.6601 0.6861 0.6969 0.7480 1.0872 1.0965 1.1163 1.1228 + 1.1690 1.1928 + + the Fermi energy is -1.5083 ev + +! total energy = -474.21430216 Ry + Harris-Foulkes estimate = -474.21430217 Ry + estimated scf accuracy < 3.3E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2991.21306512 Ry + hartree contribution = 1527.48551615 Ry + xc contribution = -255.67246439 Ry + ewald contribution = 1245.18790539 Ry + smearing contrib. (-TS) = -0.00219420 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 3.900E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00190885 -0.02359948 0.00768043 + atom 2 type 2 force = -0.00190885 0.02359957 0.00768044 + atom 3 type 2 force = 0.00202092 -0.02370923 0.00801030 + atom 4 type 2 force = 0.00202084 0.02370932 0.00801035 + atom 5 type 2 force = 0.00172383 -0.02348532 0.00780846 + atom 6 type 2 force = 0.00172388 0.02348527 0.00780848 + atom 7 type 2 force = -0.00254750 -0.02343880 0.00782664 + atom 8 type 2 force = -0.00254763 0.02343878 0.00782673 + atom 9 type 2 force = 0.00089168 -0.02367839 0.00823649 + atom 10 type 2 force = 0.00089173 0.02367839 0.00823644 + atom 11 type 2 force = -0.00080339 -0.02375791 0.00794748 + atom 12 type 2 force = -0.00080337 0.02375787 0.00794748 + atom 13 type 2 force = -0.00222714 -0.02365740 0.00817371 + atom 14 type 2 force = -0.00222711 0.02365746 0.00817378 + atom 15 type 2 force = 0.00266041 -0.02347857 0.00789271 + atom 16 type 2 force = 0.00266044 0.02347864 0.00789277 + atom 17 type 1 force = 0.00620714 -0.00000014 -0.00363729 + atom 18 type 1 force = -0.00703957 -0.00000025 -0.00278749 + atom 19 type 1 force = 0.00352415 0.00000011 -0.00306305 + atom 20 type 1 force = -0.00511475 0.00000011 -0.00370088 + atom 21 type 1 force = 0.00745094 -0.00000020 -0.00326221 + atom 22 type 1 force = -0.00767129 -0.00000012 -0.00372399 + atom 23 type 1 force = 0.00680450 -0.00000016 -0.00447187 + atom 24 type 1 force = -0.00362300 0.00000004 -0.00252764 + atom 25 type 1 force = -0.00244361 -0.00000282 -0.02413847 + atom 26 type 1 force = -0.00086033 0.00000212 -0.01774455 + atom 27 type 1 force = 0.00719815 -0.00000147 -0.02403573 + atom 28 type 1 force = -0.00319873 0.00000116 -0.01834643 + atom 29 type 1 force = 0.00366191 -0.00000029 -0.03794767 + atom 30 type 1 force = 0.00319397 -0.00000010 -0.01973767 + atom 31 type 1 force = -0.01123920 0.00000020 -0.03161779 + atom 32 type 1 force = 0.00260370 -0.00000028 -0.01861527 + atom 33 type 1 force = -0.00424634 0.00384821 0.01152384 + atom 34 type 1 force = -0.00040849 -0.00550944 0.01024081 + atom 35 type 1 force = 0.00051482 0.00496526 0.01785572 + atom 36 type 1 force = 0.00051487 -0.00496926 0.01785797 + atom 37 type 1 force = -0.00049821 0.00326155 0.02246114 + atom 38 type 1 force = -0.00049812 -0.00326137 0.02246490 + atom 39 type 1 force = -0.00040713 0.00551313 0.01024222 + atom 40 type 1 force = -0.00424730 -0.00384832 0.01152229 + atom 41 type 1 force = -0.03204304 -0.00738858 0.03067439 + atom 42 type 1 force = -0.01918304 0.01033962 0.00269706 + atom 43 type 1 force = 0.02025395 0.00623159 0.01310027 + atom 44 type 1 force = 0.02025388 -0.00623265 0.01309875 + atom 45 type 1 force = 0.02197995 0.00950355 0.00496659 + atom 46 type 1 force = 0.02197757 -0.00950301 0.00496172 + atom 47 type 1 force = -0.01918551 -0.01033753 0.00269705 + atom 48 type 1 force = -0.03204485 0.00738861 0.03067863 + atom 49 type 1 force = 0.01710004 0.00000202 0.01075150 + atom 50 type 1 force = -0.02903023 -0.00000282 -0.01260032 + atom 51 type 1 force = -0.01338168 -0.00000150 -0.03539948 + atom 52 type 1 force = 0.00950449 0.00000191 -0.01239864 + atom 53 type 1 force = 0.03640465 0.00000018 -0.02796856 + atom 54 type 1 force = -0.00894434 0.00000010 -0.00645957 + atom 55 type 1 force = -0.00611558 0.00000063 -0.00855462 + atom 56 type 1 force = 0.02265579 0.00000002 -0.04220832 + + Total force = 0.132241 Total SCF correction = 0.000072 + + number of scf cycles = 31 + number of bfgs steps = 29 + + energy old = -474.2085688442 Ry + energy new = -474.2143021645 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.2322839218 bohr + new conv_thr = 0.0000000844 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.625366333 0.375668822 0.172408721 +Si 0.124706456 0.125540126 0.176115916 +Si 0.375195720 0.124998544 0.175691958 +Si 0.375196052 0.375002016 0.175691473 +Si 0.876228601 0.125468457 0.175457233 +Si 0.876229163 0.374531529 0.175456852 +Si 0.124706529 0.374459196 0.176115334 +Si 0.625365991 0.124331206 0.172409144 +Si 0.749914111 0.382879363 0.262007491 +Si 0.252290995 0.123989763 0.267400933 +Si 0.499511985 0.129662521 0.264416793 +Si 0.499511842 0.370337835 0.264416941 +Si -0.000329881 0.117511255 0.267905819 +Si -0.000329404 0.382487710 0.267906365 +Si 0.252291799 0.376009078 0.267400726 +Si 0.749914161 0.117120760 0.262007364 +Si 0.033892245 -0.000000624 0.360496575 +Si 0.200852740 -0.000000503 0.334321026 +Si 0.054911659 0.249999806 0.325717860 +Si 0.205253870 0.249999415 0.341902267 +Si 0.545696794 -0.000000007 0.329775941 +Si 0.717807537 0.000000087 0.366031225 +Si 0.535156532 0.250000172 0.360143575 +Si 0.686054908 0.250000218 0.321366709 + + + + Writing output data file si.save + Check: negative starting charge= -0.004399 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004355 + + negative rho (up, down): 3.964E-03 0.000E+00 + + total cpu time spent up to now is 8922.9 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 15.2 + + negative rho (up, down): 3.889E-03 0.000E+00 + + total cpu time spent up to now is 8966.5 secs + + total energy = -474.21479065 Ry + Harris-Foulkes estimate = -474.22264027 Ry + estimated scf accuracy < 0.01246984 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.09E-06, avg # of iterations = 7.8 + + negative rho (up, down): 3.886E-03 0.000E+00 + + total cpu time spent up to now is 8992.2 secs + + total energy = -474.19930648 Ry + Harris-Foulkes estimate = -474.23921806 Ry + estimated scf accuracy < 0.18475293 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.09E-06, avg # of iterations = 8.3 + + negative rho (up, down): 3.882E-03 0.000E+00 + + total cpu time spent up to now is 9018.7 secs + + total energy = -474.21766083 Ry + Harris-Foulkes estimate = -474.22420925 Ry + estimated scf accuracy < 0.02573608 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.09E-06, avg # of iterations = 8.2 + + negative rho (up, down): 3.877E-03 0.000E+00 + + total cpu time spent up to now is 9040.2 secs + + total energy = -474.22041574 Ry + Harris-Foulkes estimate = -474.22112994 Ry + estimated scf accuracy < 0.00278984 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.59E-06, avg # of iterations = 3.7 + + negative rho (up, down): 3.873E-03 0.000E+00 + + total cpu time spent up to now is 9057.1 secs + + total energy = -474.22067717 Ry + Harris-Foulkes estimate = -474.22104702 Ry + estimated scf accuracy < 0.00150419 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.55E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.871E-03 0.000E+00 + + total cpu time spent up to now is 9071.8 secs + + total energy = -474.22080358 Ry + Harris-Foulkes estimate = -474.22087191 Ry + estimated scf accuracy < 0.00021233 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.21E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.871E-03 0.000E+00 + + total cpu time spent up to now is 9089.0 secs + + total energy = -474.22082947 Ry + Harris-Foulkes estimate = -474.22086356 Ry + estimated scf accuracy < 0.00011249 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.39E-08, avg # of iterations = 2.3 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 9104.7 secs + + total energy = -474.22084383 Ry + Harris-Foulkes estimate = -474.22085288 Ry + estimated scf accuracy < 0.00002954 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.68E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 9121.0 secs + + total energy = -474.22084823 Ry + Harris-Foulkes estimate = -474.22085030 Ry + estimated scf accuracy < 0.00000656 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.72E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 9137.6 secs + + total energy = -474.22084908 Ry + Harris-Foulkes estimate = -474.22084972 Ry + estimated scf accuracy < 0.00000183 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.04E-09, avg # of iterations = 3.5 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 9154.8 secs + + total energy = -474.22084929 Ry + Harris-Foulkes estimate = -474.22084958 Ry + estimated scf accuracy < 0.00000089 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.03E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 9171.2 secs + + total energy = -474.22084943 Ry + Harris-Foulkes estimate = -474.22084950 Ry + estimated scf accuracy < 0.00000029 Ry + + iteration # 13 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.66E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 9187.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0264 -12.6488 -12.3847 -11.7791 -11.3503 -11.2823 -11.2508 -11.1865 + -10.9472 -10.7923 -10.7033 -10.6973 -10.6783 -10.6226 -10.2523 -9.9795 + -9.8452 -9.7581 -9.7114 -9.5560 -9.3770 -9.3524 -9.1696 -9.0825 + -8.2673 -8.0054 -7.9860 -7.9087 -7.8734 -7.8688 -7.7973 -7.6985 + -7.6911 -7.4683 -7.2594 -7.1364 -6.7269 -6.5506 -6.2865 -6.2678 + -6.2131 -6.0767 -5.8177 -5.3369 -5.2681 -5.1252 -5.0698 -5.0235 + -5.0038 -4.8539 -4.6585 -4.6433 -4.5825 -4.4530 -4.4086 -4.3819 + -4.3511 -4.3024 -4.1416 -4.0781 -4.0239 -3.8815 -3.8763 -3.8310 + -3.7589 -3.7297 -3.6799 -3.6239 -3.5949 -3.3851 -3.3304 -3.2208 + -3.1372 -3.0841 -2.9602 -2.9358 -2.9190 -2.7567 -2.5651 -2.4301 + -2.3935 -2.2387 -2.1891 -2.1391 -2.0476 -1.9885 -1.8242 -1.8019 + -1.4886 -1.3774 -1.0069 -0.8582 -0.4502 -0.3884 -0.1804 -0.1402 + 0.0755 0.0933 0.2934 0.3057 0.3201 0.4556 0.6589 0.6718 + 0.8093 0.8384 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8958 -12.5149 -12.2584 -11.9133 -11.6607 -11.4810 -11.3216 -11.2352 + -11.1197 -11.0036 -10.8367 -10.5684 -10.5177 -10.3898 -10.1878 -10.1434 + -9.7723 -9.6521 -9.6362 -9.5809 -9.5142 -9.4449 -9.3306 -8.5727 + -8.4200 -8.3475 -8.2013 -8.1126 -7.9573 -7.6024 -7.3385 -7.2920 + -7.2386 -7.2205 -7.1486 -6.7445 -6.6496 -6.4959 -5.8182 -5.7960 + -5.7770 -5.7570 -5.7242 -5.4901 -5.3960 -5.3531 -5.2892 -5.1943 + -5.0570 -4.9652 -4.9240 -4.8215 -4.7256 -4.6969 -4.5110 -4.4804 + -4.4445 -4.3404 -4.3346 -4.2899 -4.2447 -4.1130 -4.0393 -3.9575 + -3.7938 -3.7610 -3.7184 -3.6405 -3.5427 -3.5221 -3.4343 -3.4125 + -3.3680 -3.3110 -3.2390 -3.1462 -3.1100 -3.0656 -3.0115 -2.8014 + -2.7780 -2.5438 -2.3965 -2.3565 -2.0876 -1.9583 -1.8953 -1.6542 + -1.1465 -1.0464 -0.9079 -0.7602 -0.1640 -0.0665 0.0108 0.1210 + 0.2747 0.4624 0.5074 0.5546 0.8174 0.8922 0.9530 0.9650 + 1.0986 1.1049 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5333 -12.4905 -12.1669 -12.0610 -11.9007 -11.8760 -11.3858 -11.2984 + -10.9628 -10.8855 -10.7664 -10.7389 -10.5980 -10.5491 -10.2100 -10.1269 + -9.8519 -9.8447 -9.6022 -9.4549 -9.3914 -9.3232 -9.1733 -9.1297 + -8.1963 -8.1174 -8.0606 -7.9211 -7.7413 -7.7148 -7.5764 -7.5281 + -6.7051 -6.6347 -6.5190 -6.4916 -6.3456 -6.2039 -5.9040 -5.7764 + -5.6578 -5.6368 -5.4053 -5.3566 -5.2723 -5.2687 -5.1684 -5.0943 + -5.0934 -5.0723 -4.9962 -4.9612 -4.8744 -4.8521 -4.8257 -4.7813 + -4.6271 -4.5988 -4.5645 -4.5390 -4.5342 -4.5213 -4.3058 -4.2520 + -4.1475 -4.0909 -3.8203 -3.8179 -3.8038 -3.7939 -3.4923 -3.4693 + -3.4501 -3.3976 -3.3249 -3.2855 -3.2102 -3.1561 -3.1441 -3.0944 + -2.9668 -2.9330 -2.3402 -2.3377 -1.8258 -1.7703 -1.6309 -1.5052 + -1.1367 -1.1206 -0.9166 -0.7618 -0.0100 0.0656 0.1766 0.3604 + 0.4426 0.5043 0.5232 0.6569 1.0263 1.0326 1.0681 1.1275 + 1.1895 1.2085 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9290 -12.8788 -12.0043 -11.9489 -11.4988 -11.4080 -11.1824 -11.1045 + -11.0785 -11.0416 -10.7309 -10.5789 -10.1361 -10.1094 -10.0985 -10.0736 + -10.0649 -10.0365 -9.8880 -9.7969 -9.7217 -9.5492 -8.5374 -8.5089 + -8.4172 -8.2440 -8.0604 -7.9380 -7.8331 -7.8146 -7.7830 -7.7153 + -7.7034 -7.6771 -7.2335 -7.1557 -6.6845 -6.5883 -6.2891 -6.2639 + -6.1746 -6.1579 -5.7242 -5.5771 -5.1609 -5.0883 -5.0171 -4.9710 + -4.9500 -4.8814 -4.7186 -4.6494 -4.5692 -4.5413 -4.3621 -4.3462 + -4.3180 -4.2415 -4.0703 -4.0159 -3.9057 -3.8859 -3.7028 -3.6918 + -3.6318 -3.6181 -3.5402 -3.5207 -3.5039 -3.4580 -3.4456 -3.3607 + -3.2866 -3.2572 -3.1859 -3.1596 -2.9063 -2.8761 -2.7957 -2.7128 + -2.3802 -2.2380 -2.1639 -2.1518 -2.0679 -1.9542 -1.8324 -1.7962 + -1.4779 -1.4036 -0.9635 -0.9048 -0.4019 -0.2584 -0.0304 0.0485 + 0.2706 0.3129 0.4204 0.4742 0.5124 0.5852 0.5982 0.7528 + 0.8005 0.8711 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7976 -12.7481 -11.8866 -11.8400 -11.7764 -11.7560 -11.3897 -11.3018 + -10.9802 -10.9071 -10.7296 -10.6474 -10.5970 -10.4606 -9.9880 -9.9531 + -9.9312 -9.9034 -9.6833 -9.5954 -9.4838 -9.3419 -9.0938 -8.9578 + -8.2958 -8.2463 -8.1504 -8.1154 -7.8115 -7.7346 -7.4023 -7.3492 + -7.2527 -7.2228 -7.0301 -6.9017 -6.6439 -6.5224 -5.8764 -5.8396 + -5.7527 -5.7192 -5.6910 -5.5952 -5.4640 -5.3987 -5.1289 -5.0839 + -5.0519 -5.0248 -4.8524 -4.8294 -4.7065 -4.6390 -4.4531 -4.4370 + -4.3992 -4.3479 -4.2527 -4.2039 -4.0555 -4.0073 -3.9780 -3.9507 + -3.8388 -3.8334 -3.7779 -3.7487 -3.6358 -3.4830 -3.4703 -3.4390 + -3.2914 -3.2776 -3.2439 -3.1468 -3.1215 -3.1034 -3.0640 -2.9209 + -2.8737 -2.7443 -2.6549 -2.5079 -2.0601 -1.9769 -1.8651 -1.6575 + -1.1082 -1.0784 -0.8420 -0.8311 -0.0654 0.0659 0.3875 0.4242 + 0.5627 0.6313 0.6733 0.7502 0.8550 0.8783 0.8987 0.9503 + 1.1759 1.1967 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4353 -12.3908 -12.3888 -12.3336 -11.5357 -11.4760 -11.4651 -11.3998 + -11.0984 -11.0877 -11.0105 -10.9845 -10.3136 -10.2608 -10.1930 -10.1647 + -9.6548 -9.6381 -9.5950 -9.5386 -9.4744 -9.3736 -9.3524 -9.2513 + -8.1506 -8.0946 -8.0004 -7.9229 -7.6938 -7.6635 -7.5911 -7.5441 + -6.7395 -6.7052 -6.6578 -6.6347 -6.1289 -6.1030 -6.0147 -5.9760 + -5.5616 -5.5546 -5.4833 -5.4825 -5.3244 -5.3064 -5.1675 -5.1450 + -5.0312 -5.0047 -4.8254 -4.8136 -4.7377 -4.7307 -4.7096 -4.7029 + -4.6532 -4.6474 -4.6332 -4.6242 -4.3744 -4.3536 -4.3244 -4.2549 + -4.0965 -4.0744 -4.0385 -4.0045 -3.7550 -3.7129 -3.5900 -3.5316 + -3.4970 -3.4278 -3.3503 -3.2647 -3.1858 -3.1060 -3.0862 -3.0126 + -2.9974 -2.8297 -2.8111 -2.7611 -1.8144 -1.7532 -1.6142 -1.4979 + -1.1587 -1.1383 -0.8896 -0.7945 0.3897 0.4861 0.5340 0.6218 + 0.6275 0.6876 0.6957 0.7669 1.0577 1.0740 1.0996 1.1089 + 1.1504 1.1884 + + the Fermi energy is -1.4933 ev + +! total energy = -474.22084941 Ry + Harris-Foulkes estimate = -474.22084948 Ry + estimated scf accuracy < 0.00000008 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2978.07214600 Ry + hartree contribution = 1520.91364364 Ry + xc contribution = -255.56384638 Ry + ewald contribution = 1238.50298510 Ry + smearing contrib. (-TS) = -0.00148578 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 3.870E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00193594 -0.02353485 0.00753850 + atom 2 type 2 force = -0.00193588 0.02353479 0.00753847 + atom 3 type 2 force = 0.00211274 -0.02369544 0.00801806 + atom 4 type 2 force = 0.00211264 0.02369546 0.00801812 + atom 5 type 2 force = 0.00185184 -0.02345755 0.00782200 + atom 6 type 2 force = 0.00185180 0.02345756 0.00782196 + atom 7 type 2 force = -0.00250520 -0.02344152 0.00796439 + atom 8 type 2 force = -0.00250532 0.02344153 0.00796447 + atom 9 type 2 force = 0.00065051 -0.02368761 0.00836717 + atom 10 type 2 force = 0.00065044 0.02368757 0.00836711 + atom 11 type 2 force = -0.00068507 -0.02380836 0.00802742 + atom 12 type 2 force = -0.00068517 0.02380837 0.00802742 + atom 13 type 2 force = -0.00222051 -0.02358889 0.00812736 + atom 14 type 2 force = -0.00222056 0.02358889 0.00812738 + atom 15 type 2 force = 0.00231937 -0.02339214 0.00794082 + atom 16 type 2 force = 0.00231953 0.02339216 0.00794085 + atom 17 type 1 force = 0.00630597 0.00000037 -0.00341926 + atom 18 type 1 force = -0.00749460 -0.00000028 -0.00224013 + atom 19 type 1 force = 0.00339577 -0.00000021 -0.00250917 + atom 20 type 1 force = -0.00559363 0.00000008 -0.00359799 + atom 21 type 1 force = 0.00710027 -0.00000001 -0.00326567 + atom 22 type 1 force = -0.00651848 -0.00000008 -0.00348796 + atom 23 type 1 force = 0.00646044 -0.00000017 -0.00439041 + atom 24 type 1 force = -0.00290942 -0.00000005 -0.00205548 + atom 25 type 1 force = -0.00361279 -0.00000111 -0.01910145 + atom 26 type 1 force = -0.00075167 0.00000277 -0.01439534 + atom 27 type 1 force = 0.00854117 -0.00000341 -0.01760996 + atom 28 type 1 force = -0.00421713 0.00000090 -0.01681355 + atom 29 type 1 force = 0.00228412 0.00000118 -0.04035132 + atom 30 type 1 force = 0.00385026 0.00000065 -0.01553310 + atom 31 type 1 force = -0.01147055 -0.00000075 -0.03037280 + atom 32 type 1 force = 0.00355912 -0.00000072 -0.01631918 + atom 33 type 1 force = -0.00236703 0.00164508 0.01453745 + atom 34 type 1 force = -0.00027030 -0.00550876 0.00452726 + atom 35 type 1 force = 0.00066050 0.00299607 0.01664338 + atom 36 type 1 force = 0.00066065 -0.00300046 0.01664491 + atom 37 type 1 force = -0.00062687 0.00028146 0.02182995 + atom 38 type 1 force = -0.00062923 -0.00028126 0.02183464 + atom 39 type 1 force = -0.00026876 0.00551269 0.00453228 + atom 40 type 1 force = -0.00236486 -0.00164499 0.01453375 + atom 41 type 1 force = -0.03198962 -0.00790686 0.03423449 + atom 42 type 1 force = -0.01929799 0.01141808 -0.00314261 + atom 43 type 1 force = 0.02111077 0.00477680 0.01327539 + atom 44 type 1 force = 0.02111269 -0.00477750 0.01327290 + atom 45 type 1 force = 0.02167671 0.01045148 0.00006878 + atom 46 type 1 force = 0.02167357 -0.01044997 0.00006343 + atom 47 type 1 force = -0.01930308 -0.01141660 -0.00314188 + atom 48 type 1 force = -0.03199340 0.00790732 0.03423728 + atom 49 type 1 force = 0.01677435 0.00000220 0.01306605 + atom 50 type 1 force = -0.03072327 -0.00000240 -0.01009637 + atom 51 type 1 force = -0.01158049 -0.00000300 -0.03255015 + atom 52 type 1 force = 0.00573530 0.00000144 -0.00498157 + atom 53 type 1 force = 0.04120393 0.00000106 -0.02498174 + atom 54 type 1 force = -0.01614214 -0.00000008 -0.02010045 + atom 55 type 1 force = 0.00049693 -0.00000030 -0.01379199 + atom 56 type 1 force = 0.01834758 -0.00000065 -0.04266391 + + Total force = 0.134686 Total SCF correction = 0.000413 + + number of scf cycles = 32 + number of bfgs steps = 30 + + energy old = -474.2143021645 Ry + energy new = -474.2208494052 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.1183946462 bohr + new conv_thr = 0.0000000853 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624427619 0.375771575 0.172105864 +Si 0.124663981 0.125508408 0.176540138 +Si 0.375212399 0.125056071 0.175768268 +Si 0.375212790 0.374944497 0.175767607 +Si 0.876156570 0.125669772 0.175839718 +Si 0.876157518 0.374330217 0.175839151 +Si 0.124664199 0.374490942 0.176538795 +Si 0.624426780 0.124228590 0.172106549 +Si 0.749916061 0.383300643 0.262884545 +Si 0.252826694 0.124585859 0.268202624 +Si 0.499249684 0.130763033 0.265126507 +Si 0.499249475 0.369237390 0.265126649 +Si -0.000645002 0.117002273 0.268993592 +Si -0.000644179 0.382996788 0.268993849 +Si 0.252827742 0.375413278 0.268202058 +Si 0.749916050 0.116699541 0.262884941 +Si 0.033523528 -0.000000691 0.363605092 +Si 0.198838631 -0.000000556 0.332632635 +Si 0.055830446 0.249999862 0.323697231 +Si 0.206007377 0.249999745 0.343401098 +Si 0.548152404 -0.000000094 0.327906272 +Si 0.719425518 -0.000000030 0.369480724 +Si 0.533771251 0.250000331 0.363949219 +Si 0.684769787 0.250000323 0.320805897 + + + + Writing output data file si.save + Check: negative starting charge= -0.004355 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004322 + + negative rho (up, down): 3.936E-03 0.000E+00 + + total cpu time spent up to now is 9193.3 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 8.2 + + negative rho (up, down): 3.883E-03 0.000E+00 + + total cpu time spent up to now is 9227.3 secs + + total energy = -474.22321363 Ry + Harris-Foulkes estimate = -474.22625780 Ry + estimated scf accuracy < 0.00469515 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.67E-06, avg # of iterations = 7.8 + + negative rho (up, down): 3.880E-03 0.000E+00 + + total cpu time spent up to now is 9253.3 secs + + total energy = -474.21681927 Ry + Harris-Foulkes estimate = -474.23375154 Ry + estimated scf accuracy < 0.08330932 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.67E-06, avg # of iterations = 7.2 + + negative rho (up, down): 3.877E-03 0.000E+00 + + total cpu time spent up to now is 9278.7 secs + + total energy = -474.22478219 Ry + Harris-Foulkes estimate = -474.22663928 Ry + estimated scf accuracy < 0.00659590 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.67E-06, avg # of iterations = 7.5 + + negative rho (up, down): 3.871E-03 0.000E+00 + + total cpu time spent up to now is 9299.2 secs + + total energy = -474.22551927 Ry + Harris-Foulkes estimate = -474.22573455 Ry + estimated scf accuracy < 0.00079344 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.51E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.868E-03 0.000E+00 + + total cpu time spent up to now is 9315.7 secs + + total energy = -474.22560555 Ry + Harris-Foulkes estimate = -474.22570321 Ry + estimated scf accuracy < 0.00034984 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.99E-07, avg # of iterations = 2.5 + + negative rho (up, down): 3.867E-03 0.000E+00 + + total cpu time spent up to now is 9331.3 secs + + total energy = -474.22563641 Ry + Harris-Foulkes estimate = -474.22566804 Ry + estimated scf accuracy < 0.00009438 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.36E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 9347.9 secs + + total energy = -474.22565051 Ry + Harris-Foulkes estimate = -474.22566096 Ry + estimated scf accuracy < 0.00003458 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.96E-08, avg # of iterations = 2.7 + + negative rho (up, down): 3.865E-03 0.000E+00 + + total cpu time spent up to now is 9363.5 secs + + total energy = -474.22565530 Ry + Harris-Foulkes estimate = -474.22565691 Ry + estimated scf accuracy < 0.00000417 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.37E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.865E-03 0.000E+00 + + total cpu time spent up to now is 9382.2 secs + + total energy = -474.22565595 Ry + Harris-Foulkes estimate = -474.22565689 Ry + estimated scf accuracy < 0.00000347 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.97E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.865E-03 0.000E+00 + + total cpu time spent up to now is 9398.1 secs + + total energy = -474.22565632 Ry + Harris-Foulkes estimate = -474.22565657 Ry + estimated scf accuracy < 0.00000084 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.79E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.865E-03 0.000E+00 + + total cpu time spent up to now is 9414.3 secs + + total energy = -474.22565643 Ry + Harris-Foulkes estimate = -474.22565647 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.08E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.865E-03 0.000E+00 + + total cpu time spent up to now is 9432.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0120 -12.6348 -12.3699 -11.7719 -11.3461 -11.2576 -11.2385 -11.1867 + -10.9396 -10.7603 -10.7009 -10.6833 -10.6564 -10.6048 -10.2508 -9.9730 + -9.8461 -9.7494 -9.6995 -9.5491 -9.3585 -9.3520 -9.1650 -9.0508 + -8.2678 -8.0109 -7.9901 -7.8967 -7.8722 -7.8653 -7.7769 -7.7060 + -7.6935 -7.4470 -7.2576 -7.1040 -6.7139 -6.5335 -6.2855 -6.2681 + -6.2091 -6.0749 -5.7982 -5.3428 -5.2795 -5.1278 -5.0655 -5.0065 + -5.0035 -4.8550 -4.6721 -4.6347 -4.5809 -4.4604 -4.4101 -4.3514 + -4.3506 -4.2973 -4.1250 -4.0737 -4.0272 -3.8774 -3.8637 -3.8264 + -3.7503 -3.7185 -3.6605 -3.6094 -3.5837 -3.3777 -3.3028 -3.2172 + -3.1418 -3.0845 -2.9542 -2.9362 -2.9025 -2.7172 -2.5645 -2.4129 + -2.3694 -2.2477 -2.2212 -2.1065 -2.0826 -2.0649 -1.8151 -1.7874 + -1.4566 -1.3563 -0.9763 -0.8282 -0.4369 -0.3985 -0.1798 -0.1511 + 0.0662 0.0866 0.2870 0.2906 0.3010 0.4234 0.6403 0.6513 + 0.7974 0.8405 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8812 -12.5007 -12.2437 -11.8972 -11.6545 -11.4648 -11.3090 -11.2313 + -11.1084 -10.9944 -10.8285 -10.5555 -10.4950 -10.3804 -10.1787 -10.1411 + -9.7624 -9.6412 -9.6206 -9.5677 -9.5066 -9.4292 -9.3227 -8.5619 + -8.4110 -8.3443 -8.1990 -8.1162 -7.9540 -7.6031 -7.3284 -7.2937 + -7.2280 -7.2085 -7.1478 -6.7232 -6.6383 -6.4777 -5.8199 -5.7909 + -5.7757 -5.7467 -5.7126 -5.4932 -5.3950 -5.3650 -5.2783 -5.1834 + -5.0555 -4.9657 -4.9357 -4.8094 -4.7139 -4.6908 -4.5074 -4.4799 + -4.4467 -4.3389 -4.3299 -4.2779 -4.2410 -4.0973 -4.0326 -3.9435 + -3.7839 -3.7547 -3.7052 -3.6284 -3.5431 -3.5148 -3.4175 -3.4115 + -3.3662 -3.3086 -3.2366 -3.1411 -3.0956 -3.0405 -2.9967 -2.7864 + -2.7584 -2.5144 -2.3813 -2.3341 -2.1405 -1.9969 -1.9602 -1.6627 + -1.0952 -1.0064 -0.8705 -0.7344 -0.1753 -0.0759 0.0081 0.1231 + 0.2457 0.4383 0.5052 0.5589 0.8178 0.8710 0.9300 0.9611 + 1.0732 1.0783 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5202 -12.4741 -12.1501 -12.0481 -11.8786 -11.8696 -11.3790 -11.2909 + -10.9584 -10.8819 -10.7613 -10.7241 -10.5837 -10.5452 -10.1732 -10.1094 + -9.8448 -9.8444 -9.5878 -9.4483 -9.3785 -9.3154 -9.1621 -9.1235 + -8.1905 -8.1034 -8.0669 -7.9209 -7.7348 -7.7111 -7.5616 -7.5195 + -6.6958 -6.6266 -6.5152 -6.4845 -6.3357 -6.2135 -5.8978 -5.7669 + -5.6598 -5.6364 -5.3949 -5.3620 -5.2691 -5.2618 -5.1537 -5.0907 + -5.0851 -5.0560 -4.9950 -4.9671 -4.8727 -4.8479 -4.8132 -4.7709 + -4.6286 -4.5890 -4.5589 -4.5310 -4.5294 -4.5110 -4.2984 -4.2503 + -4.1385 -4.0888 -3.8211 -3.8120 -3.7893 -3.7789 -3.4760 -3.4527 + -3.4289 -3.3991 -3.3088 -3.2718 -3.2067 -3.1436 -3.1403 -3.0750 + -2.9540 -2.9323 -2.3260 -2.3184 -1.9052 -1.8566 -1.6873 -1.4901 + -1.0666 -1.0542 -0.8552 -0.7268 -0.0426 0.0548 0.2022 0.3582 + 0.4489 0.5007 0.5032 0.6434 1.0012 1.0131 1.0539 1.1195 + 1.1751 1.1832 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9170 -12.8615 -11.9933 -11.9369 -11.4915 -11.3976 -11.1635 -11.0835 + -11.0703 -11.0340 -10.7210 -10.5618 -10.1323 -10.0993 -10.0894 -10.0671 + -10.0347 -10.0255 -9.8830 -9.7929 -9.7112 -9.5434 -8.5385 -8.5024 + -8.4002 -8.2142 -8.0652 -7.9329 -7.8380 -7.8014 -7.7908 -7.7113 + -7.6991 -7.6896 -7.2074 -7.1267 -6.6738 -6.5663 -6.2885 -6.2645 + -6.1695 -6.1570 -5.7308 -5.5683 -5.1597 -5.0801 -5.0302 -4.9770 + -4.9490 -4.8667 -4.7193 -4.6441 -4.5758 -4.5401 -4.3595 -4.3343 + -4.3133 -4.2264 -4.0553 -4.0016 -3.8958 -3.8853 -3.7060 -3.6832 + -3.6370 -3.6182 -3.5331 -3.5109 -3.4917 -3.4406 -3.4147 -3.3362 + -3.2900 -3.2447 -3.1707 -3.1469 -2.8976 -2.8636 -2.7927 -2.7118 + -2.3603 -2.2243 -2.2222 -2.1206 -2.1064 -2.0197 -1.8053 -1.7950 + -1.4482 -1.3743 -0.9496 -0.8621 -0.4118 -0.2615 -0.0478 0.0589 + 0.2535 0.3042 0.3989 0.4709 0.5011 0.5705 0.5864 0.7303 + 0.7787 0.8856 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7857 -12.7306 -11.8743 -11.8243 -11.7693 -11.7377 -11.3827 -11.2909 + -10.9729 -10.8946 -10.7260 -10.6307 -10.5840 -10.4452 -9.9789 -9.9454 + -9.9189 -9.8957 -9.6768 -9.5822 -9.4681 -9.3327 -9.0847 -8.9417 + -8.2972 -8.2358 -8.1484 -8.1070 -7.8154 -7.7335 -7.4091 -7.3577 + -7.2332 -7.2111 -7.0173 -6.8791 -6.6335 -6.4986 -5.8796 -5.8355 + -5.7556 -5.7191 -5.6887 -5.5891 -5.4604 -5.3871 -5.1543 -5.0874 + -5.0536 -5.0190 -4.8377 -4.8122 -4.7035 -4.6320 -4.4490 -4.4270 + -4.3929 -4.3383 -4.2463 -4.2059 -4.0506 -3.9945 -3.9747 -3.9413 + -3.8178 -3.8142 -3.7675 -3.7363 -3.6345 -3.4823 -3.4719 -3.4309 + -3.2869 -3.2749 -3.2463 -3.1409 -3.1081 -3.0870 -3.0496 -2.8994 + -2.8598 -2.7233 -2.6443 -2.4748 -2.1200 -2.0028 -1.9352 -1.6579 + -1.0687 -1.0275 -0.8129 -0.7975 -0.0788 0.0611 0.3667 0.3931 + 0.5270 0.6067 0.6742 0.7539 0.8464 0.8791 0.8872 0.9456 + 1.1595 1.1930 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4240 -12.3792 -12.3727 -12.3114 -11.5312 -11.4620 -11.4528 -11.3874 + -11.0971 -11.0780 -11.0001 -10.9703 -10.2968 -10.2579 -10.1850 -10.1491 + -9.6435 -9.6362 -9.5727 -9.5252 -9.4656 -9.3609 -9.3335 -9.2531 + -8.1390 -8.0876 -8.0064 -7.9208 -7.6979 -7.6658 -7.5676 -7.5311 + -6.7371 -6.6990 -6.6436 -6.6207 -6.1323 -6.1137 -6.0104 -5.9599 + -5.5632 -5.5579 -5.4769 -5.4750 -5.3254 -5.3154 -5.1550 -5.1334 + -5.0419 -5.0101 -4.8038 -4.7922 -4.7334 -4.7286 -4.7046 -4.7029 + -4.6387 -4.6352 -4.6267 -4.6173 -4.3650 -4.3420 -4.3082 -4.2358 + -4.1002 -4.0648 -4.0343 -3.9966 -3.7470 -3.7118 -3.5653 -3.5174 + -3.4925 -3.4351 -3.3282 -3.2422 -3.1744 -3.1081 -3.0843 -3.0109 + -2.9972 -2.8161 -2.7975 -2.7336 -1.8943 -1.8405 -1.6722 -1.4812 + -1.0850 -1.0694 -0.8286 -0.7590 0.3677 0.4849 0.5140 0.5966 + 0.6110 0.6778 0.6879 0.7562 1.0218 1.0410 1.0944 1.1147 + 1.1285 1.1833 + + the Fermi energy is -1.4701 ev + +! total energy = -474.22565640 Ry + Harris-Foulkes estimate = -474.22565647 Ry + estimated scf accuracy < 0.00000008 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2971.08845001 Ry + hartree contribution = 1517.41590467 Ry + xc contribution = -255.49679518 Ry + ewald contribution = 1234.94507845 Ry + smearing contrib. (-TS) = -0.00139433 Ry + + convergence has been achieved in 12 iterations + + negative rho (up, down): 3.865E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00206742 -0.02347787 0.00745712 + atom 2 type 2 force = -0.00206735 0.02347775 0.00745705 + atom 3 type 2 force = 0.00223727 -0.02368951 0.00801836 + atom 4 type 2 force = 0.00223733 0.02368950 0.00801838 + atom 5 type 2 force = 0.00195110 -0.02345418 0.00785431 + atom 6 type 2 force = 0.00195105 0.02345419 0.00785429 + atom 7 type 2 force = -0.00252989 -0.02345448 0.00801027 + atom 8 type 2 force = -0.00253000 0.02345448 0.00801026 + atom 9 type 2 force = 0.00066835 -0.02368603 0.00844215 + atom 10 type 2 force = 0.00066823 0.02368602 0.00844218 + atom 11 type 2 force = -0.00073900 -0.02383298 0.00811178 + atom 12 type 2 force = -0.00073915 0.02383302 0.00811181 + atom 13 type 2 force = -0.00226449 -0.02356596 0.00806677 + atom 14 type 2 force = -0.00226445 0.02356596 0.00806678 + atom 15 type 2 force = 0.00212323 -0.02335222 0.00799265 + atom 16 type 2 force = 0.00212342 0.02335219 0.00799260 + atom 17 type 1 force = 0.00671684 0.00000044 -0.00341254 + atom 18 type 1 force = -0.00786083 0.00000003 -0.00210686 + atom 19 type 1 force = 0.00369371 -0.00000041 -0.00229185 + atom 20 type 1 force = -0.00584738 -0.00000004 -0.00369693 + atom 21 type 1 force = 0.00705243 -0.00000004 -0.00343602 + atom 22 type 1 force = -0.00584757 0.00000007 -0.00333696 + atom 23 type 1 force = 0.00645138 -0.00000018 -0.00457500 + atom 24 type 1 force = -0.00287430 -0.00000001 -0.00193100 + atom 25 type 1 force = -0.00459724 0.00000020 -0.01784731 + atom 26 type 1 force = -0.00051006 0.00000329 -0.01360531 + atom 27 type 1 force = 0.00859923 -0.00000451 -0.01554323 + atom 28 type 1 force = -0.00445504 0.00000047 -0.01651144 + atom 29 type 1 force = 0.00115106 0.00000215 -0.04184227 + atom 30 type 1 force = 0.00386994 0.00000090 -0.01311474 + atom 31 type 1 force = -0.01099421 -0.00000087 -0.03115241 + atom 32 type 1 force = 0.00366179 -0.00000100 -0.01513683 + atom 33 type 1 force = 0.00263160 0.00081339 0.01992201 + atom 34 type 1 force = 0.00016627 -0.00638199 0.00423748 + atom 35 type 1 force = 0.00108589 0.00179503 0.01739066 + atom 36 type 1 force = 0.00108710 -0.00179949 0.01739218 + atom 37 type 1 force = -0.00070663 -0.00210891 0.02162013 + atom 38 type 1 force = -0.00070980 0.00210912 0.02162569 + atom 39 type 1 force = 0.00016818 0.00638615 0.00424602 + atom 40 type 1 force = 0.00263693 -0.00081417 0.01991742 + atom 41 type 1 force = -0.03666414 -0.00900869 0.03145350 + atom 42 type 1 force = -0.02306026 0.00956848 -0.00498789 + atom 43 type 1 force = 0.02323609 0.00206113 0.01396184 + atom 44 type 1 force = 0.02323948 -0.00206218 0.01395797 + atom 45 type 1 force = 0.02363790 0.00947269 -0.00152449 + atom 46 type 1 force = 0.02363517 -0.00947133 -0.00153040 + atom 47 type 1 force = -0.02306711 -0.00956709 -0.00498752 + atom 48 type 1 force = -0.03666937 0.00900922 0.03145485 + atom 49 type 1 force = 0.01568128 0.00000225 0.00920561 + atom 50 type 1 force = -0.02770731 -0.00000151 -0.01124989 + atom 51 type 1 force = -0.00999084 -0.00000313 -0.03049811 + atom 52 type 1 force = 0.00391431 0.00000077 -0.00072915 + atom 53 type 1 force = 0.03832993 0.00000160 -0.02331322 + atom 54 type 1 force = -0.01901911 -0.00000019 -0.02833643 + atom 55 type 1 force = 0.00277482 -0.00000083 -0.01800165 + atom 56 type 1 force = 0.01840165 -0.00000072 -0.03959265 + + Total force = 0.138121 Total SCF correction = 0.000384 + + number of scf cycles = 33 + number of bfgs steps = 31 + + energy old = -474.2208494052 Ry + energy new = -474.2256564000 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.1384018888 bohr + new conv_thr = 0.0000000792 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.623299027 0.375556488 0.171596037 +Si 0.124698879 0.125481685 0.175955155 +Si 0.375306549 0.124921315 0.175594184 +Si 0.375306889 0.375079152 0.175593350 +Si 0.875995185 0.125715753 0.176204391 +Si 0.875996260 0.374284193 0.176203756 +Si 0.124699249 0.374517782 0.175953249 +Si 0.623297655 0.124443938 0.171596744 +Si 0.750022495 0.383507651 0.264307798 +Si 0.253010435 0.125364563 0.268021149 +Si 0.499312808 0.131671634 0.265500549 +Si 0.499312512 0.368328873 0.265500793 +Si -0.000760963 0.116713678 0.269285878 +Si -0.000759945 0.383285523 0.269285914 +Si 0.253011697 0.374634772 0.268020505 +Si 0.750022422 0.116492632 0.264308599 +Si 0.033679089 -0.000000720 0.367307201 +Si 0.195954705 -0.000000629 0.331292899 +Si 0.056816671 0.249999750 0.321522788 +Si 0.206476149 0.250000049 0.345716111 +Si 0.552605775 -0.000000111 0.326299641 +Si 0.718789886 -0.000000098 0.371901752 +Si 0.533190310 0.250000421 0.367307533 +Si 0.683102596 0.250000317 0.319238575 + + + + Writing output data file si.save + Check: negative starting charge= -0.004322 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004295 + + negative rho (up, down): 3.943E-03 0.000E+00 + + total cpu time spent up to now is 9438.5 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 11.3 + + negative rho (up, down): 3.886E-03 0.000E+00 + + total cpu time spent up to now is 9474.8 secs + + total energy = -474.23072307 Ry + Harris-Foulkes estimate = -474.23480373 Ry + estimated scf accuracy < 0.00633498 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.60E-06, avg # of iterations = 8.2 + + negative rho (up, down): 3.882E-03 0.000E+00 + + total cpu time spent up to now is 9500.8 secs + + total energy = -474.22418588 Ry + Harris-Foulkes estimate = -474.24329018 Ry + estimated scf accuracy < 0.08499296 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.60E-06, avg # of iterations = 7.0 + + negative rho (up, down): 3.879E-03 0.000E+00 + + total cpu time spent up to now is 9525.1 secs + + total energy = -474.23317219 Ry + Harris-Foulkes estimate = -474.23453527 Ry + estimated scf accuracy < 0.00417833 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.37E-06, avg # of iterations = 7.5 + + negative rho (up, down): 3.873E-03 0.000E+00 + + total cpu time spent up to now is 9546.3 secs + + total energy = -474.23363567 Ry + Harris-Foulkes estimate = -474.23407411 Ry + estimated scf accuracy < 0.00154092 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.76E-07, avg # of iterations = 3.8 + + negative rho (up, down): 3.871E-03 0.000E+00 + + total cpu time spent up to now is 9562.7 secs + + total energy = -474.23386188 Ry + Harris-Foulkes estimate = -474.23395405 Ry + estimated scf accuracy < 0.00032289 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.83E-07, avg # of iterations = 2.8 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 9578.5 secs + + total energy = -474.23388742 Ry + Harris-Foulkes estimate = -474.23392347 Ry + estimated scf accuracy < 0.00011305 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.42E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.869E-03 0.000E+00 + + total cpu time spent up to now is 9594.9 secs + + total energy = -474.23390220 Ry + Harris-Foulkes estimate = -474.23391291 Ry + estimated scf accuracy < 0.00003993 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.27E-08, avg # of iterations = 2.3 + + negative rho (up, down): 3.869E-03 0.000E+00 + + total cpu time spent up to now is 9610.3 secs + + total energy = -474.23390688 Ry + Harris-Foulkes estimate = -474.23390880 Ry + estimated scf accuracy < 0.00000499 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.83E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.869E-03 0.000E+00 + + total cpu time spent up to now is 9628.9 secs + + total energy = -474.23390775 Ry + Harris-Foulkes estimate = -474.23390857 Ry + estimated scf accuracy < 0.00000242 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.38E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.869E-03 0.000E+00 + + total cpu time spent up to now is 9645.3 secs + + total energy = -474.23390810 Ry + Harris-Foulkes estimate = -474.23390841 Ry + estimated scf accuracy < 0.00000114 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.48E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.869E-03 0.000E+00 + + total cpu time spent up to now is 9661.2 secs + + total energy = -474.23390824 Ry + Harris-Foulkes estimate = -474.23390828 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 12 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.22E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.869E-03 0.000E+00 + + total cpu time spent up to now is 9678.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0023 -12.6264 -12.3591 -11.7668 -11.3440 -11.2418 -11.2334 -11.1899 + -10.9108 -10.7325 -10.7025 -10.6768 -10.6333 -10.5732 -10.2437 -9.9568 + -9.8495 -9.7531 -9.6944 -9.5869 -9.3524 -9.3507 -9.1702 -8.9996 + -8.2567 -8.0174 -8.0017 -7.8771 -7.8685 -7.8398 -7.7646 -7.7230 + -7.7004 -7.4463 -7.2525 -7.0659 -6.6977 -6.5106 -6.2812 -6.2678 + -6.2051 -6.0747 -5.7823 -5.3535 -5.2907 -5.1291 -5.0741 -5.0075 + -5.0062 -4.8600 -4.6996 -4.6413 -4.5736 -4.4698 -4.4163 -4.3522 + -4.3137 -4.2910 -4.1142 -4.0598 -4.0274 -3.8688 -3.8573 -3.8185 + -3.7413 -3.7104 -3.6464 -3.5815 -3.5660 -3.3550 -3.2902 -3.2129 + -3.1548 -3.0837 -2.9779 -2.9534 -2.8898 -2.6841 -2.5675 -2.3926 + -2.3102 -2.3042 -2.1930 -2.1416 -2.1113 -2.0794 -1.8306 -1.7589 + -1.4338 -1.3495 -0.9293 -0.8067 -0.4246 -0.4117 -0.2110 -0.1525 + 0.0597 0.0990 0.2794 0.2832 0.2926 0.4021 0.6254 0.6506 + 0.7867 0.8441 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8716 -12.4921 -12.2332 -11.8862 -11.6498 -11.4526 -11.2995 -11.2298 + -11.1111 -10.9865 -10.8016 -10.5434 -10.4573 -10.3662 -10.1837 -10.1321 + -9.7628 -9.6397 -9.6021 -9.5583 -9.4996 -9.3996 -9.3488 -8.5410 + -8.4086 -8.3471 -8.2001 -8.1153 -7.9575 -7.6303 -7.3223 -7.2931 + -7.2259 -7.1714 -7.1565 -6.6845 -6.6232 -6.4555 -5.8177 -5.7869 + -5.7715 -5.7420 -5.7001 -5.5078 -5.3907 -5.3767 -5.2804 -5.1754 + -5.0612 -4.9695 -4.9578 -4.8086 -4.7025 -4.6859 -4.5034 -4.4801 + -4.4444 -4.3393 -4.3247 -4.2707 -4.2324 -4.0700 -4.0232 -3.9303 + -3.7806 -3.7599 -3.6935 -3.6152 -3.5409 -3.5013 -3.4168 -3.4067 + -3.3589 -3.3013 -3.2329 -3.1554 -3.0863 -3.0144 -2.9657 -2.7782 + -2.7422 -2.4866 -2.3662 -2.3103 -2.1980 -2.0550 -1.9971 -1.6786 + -1.0575 -0.9755 -0.8252 -0.7038 -0.1753 -0.0772 0.0133 0.0887 + 0.2350 0.4143 0.5064 0.5592 0.8232 0.8391 0.9135 0.9582 + 1.0418 1.0619 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5131 -12.4613 -12.1421 -12.0368 -11.8655 -11.8619 -11.3734 -11.2844 + -10.9566 -10.8782 -10.7682 -10.7255 -10.5518 -10.5331 -10.1168 -10.0853 + -9.8349 -9.8281 -9.5837 -9.4655 -9.3768 -9.3249 -9.1473 -9.1134 + -8.1838 -8.0946 -8.0823 -7.9537 -7.7332 -7.7087 -7.5404 -7.5094 + -6.6733 -6.6165 -6.5279 -6.4690 -6.3257 -6.2455 -5.8799 -5.7454 + -5.6592 -5.6365 -5.3717 -5.3557 -5.2677 -5.2636 -5.1387 -5.0866 + -5.0829 -5.0454 -4.9906 -4.9687 -4.8742 -4.8464 -4.8049 -4.7783 + -4.6364 -4.5875 -4.5500 -4.5350 -4.5261 -4.5086 -4.2897 -4.2433 + -4.1338 -4.0906 -3.8161 -3.8025 -3.7520 -3.7491 -3.4652 -3.4403 + -3.4063 -3.3960 -3.2917 -3.2423 -3.1996 -3.1488 -3.1380 -3.0525 + -2.9726 -2.9521 -2.3078 -2.2971 -1.9839 -1.9001 -1.7772 -1.4932 + -1.0089 -0.9926 -0.7959 -0.6683 -0.0544 0.0532 0.2371 0.3499 + 0.4568 0.4698 0.4872 0.6021 0.9915 0.9925 1.0415 1.1000 + 1.1529 1.1867 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9077 -12.8517 -11.9780 -11.9377 -11.4802 -11.3990 -11.1421 -11.0883 + -11.0413 -11.0363 -10.6852 -10.5399 -10.1294 -10.1072 -10.0713 -10.0581 + -10.0134 -10.0046 -9.8707 -9.7893 -9.7140 -9.5912 -8.5427 -8.5030 + -8.3602 -8.1864 -8.0475 -7.9350 -7.8194 -7.8067 -7.7927 -7.7261 + -7.7061 -7.7055 -7.1826 -7.0927 -6.6523 -6.5463 -6.2848 -6.2645 + -6.1669 -6.1560 -5.7308 -5.5841 -5.1545 -5.0864 -5.0427 -4.9857 + -4.9495 -4.8607 -4.7237 -4.6497 -4.5831 -4.5470 -4.3542 -4.3150 + -4.3117 -4.2100 -4.0362 -3.9942 -3.8965 -3.8802 -3.7011 -3.6825 + -3.6352 -3.6228 -3.5247 -3.5007 -3.4777 -3.4282 -3.3878 -3.3191 + -3.2884 -3.2229 -3.1547 -3.1498 -2.8924 -2.8524 -2.7932 -2.7351 + -2.3075 -2.2862 -2.1927 -2.1602 -2.0940 -2.0630 -1.8187 -1.7666 + -1.4239 -1.3600 -0.9127 -0.8321 -0.4148 -0.2916 -0.0609 0.0628 + 0.2515 0.2902 0.3912 0.4694 0.4969 0.5454 0.5982 0.7139 + 0.7689 0.8830 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7765 -12.7206 -11.8593 -11.8204 -11.7658 -11.7239 -11.3716 -11.2915 + -10.9592 -10.8914 -10.7196 -10.6184 -10.5533 -10.4261 -9.9674 -9.9317 + -9.9061 -9.8902 -9.6739 -9.5812 -9.4546 -9.3605 -9.0605 -8.9317 + -8.2958 -8.2302 -8.1446 -8.0991 -7.8267 -7.7554 -7.4132 -7.3665 + -7.2227 -7.2076 -6.9847 -6.8427 -6.6137 -6.4752 -5.8784 -5.8370 + -5.7522 -5.7141 -5.6882 -5.6068 -5.4543 -5.3862 -5.1796 -5.0937 + -5.0566 -5.0189 -4.8289 -4.8006 -4.6975 -4.6285 -4.4430 -4.4218 + -4.3862 -4.3368 -4.2324 -4.2040 -4.0397 -3.9827 -3.9776 -3.9444 + -3.8022 -3.7971 -3.7509 -3.7284 -3.6287 -3.4894 -3.4729 -3.4400 + -3.2773 -3.2700 -3.2341 -3.1354 -3.1002 -3.0792 -3.0145 -2.8711 + -2.8489 -2.7032 -2.6407 -2.4497 -2.1832 -2.0530 -1.9718 -1.6701 + -1.0318 -0.9926 -0.7713 -0.7607 -0.0862 0.0319 0.3524 0.3757 + 0.5136 0.5884 0.6867 0.7528 0.8343 0.8621 0.8828 0.9264 + 1.1450 1.1865 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4152 -12.3700 -12.3677 -12.2939 -11.5204 -11.4531 -11.4445 -11.3861 + -11.0925 -11.0617 -11.0026 -10.9661 -10.2573 -10.2431 -10.1737 -10.1305 + -9.6296 -9.6244 -9.5459 -9.5202 -9.4563 -9.3598 -9.3254 -9.2842 + -8.1269 -8.0833 -8.0254 -7.9463 -7.7017 -7.6679 -7.5424 -7.5191 + -6.7283 -6.6847 -6.6418 -6.6075 -6.1303 -6.1238 -6.0098 -5.9453 + -5.5646 -5.5589 -5.4637 -5.4593 -5.3200 -5.3171 -5.1479 -5.1227 + -5.0506 -5.0178 -4.7925 -4.7786 -4.7326 -4.7279 -4.7075 -4.6907 + -4.6406 -4.6313 -4.6206 -4.6145 -4.3648 -4.3412 -4.2921 -4.2328 + -4.0986 -4.0505 -4.0328 -3.9877 -3.7082 -3.6889 -3.5365 -3.4939 + -3.4857 -3.4474 -3.3053 -3.2327 -3.1531 -3.1309 -3.0885 -3.0086 + -2.9968 -2.8326 -2.7585 -2.7269 -1.9726 -1.8848 -1.7616 -1.4829 + -1.0207 -1.0075 -0.7773 -0.6914 0.3585 0.4957 0.5003 0.5575 + 0.6204 0.6683 0.6718 0.7234 0.9892 1.0177 1.0783 1.1037 + 1.1212 1.1655 + + the Fermi energy is -1.4596 ev + +! total energy = -474.23390825 Ry + Harris-Foulkes estimate = -474.23390827 Ry + estimated scf accuracy < 0.00000003 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2966.23109503 Ry + hartree contribution = 1514.98721007 Ry + xc contribution = -255.44523214 Ry + ewald contribution = 1232.45643932 Ry + smearing contrib. (-TS) = -0.00123046 Ry + + convergence has been achieved in 12 iterations + + negative rho (up, down): 3.869E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00228289 -0.02340158 0.00743246 + atom 2 type 2 force = -0.00228268 0.02340154 0.00743240 + atom 3 type 2 force = 0.00234671 -0.02367222 0.00805005 + atom 4 type 2 force = 0.00234681 0.02367217 0.00805004 + atom 5 type 2 force = 0.00203672 -0.02345837 0.00794323 + atom 6 type 2 force = 0.00203657 0.02345840 0.00794321 + atom 7 type 2 force = -0.00263312 -0.02346488 0.00802387 + atom 8 type 2 force = -0.00263330 0.02346488 0.00802383 + atom 9 type 2 force = 0.00080932 -0.02367762 0.00852067 + atom 10 type 2 force = 0.00080916 0.02367762 0.00852070 + atom 11 type 2 force = -0.00091048 -0.02385265 0.00826532 + atom 12 type 2 force = -0.00091065 0.02385267 0.00826538 + atom 13 type 2 force = -0.00236921 -0.02355713 0.00800201 + atom 14 type 2 force = -0.00236916 0.02355710 0.00800211 + atom 15 type 2 force = 0.00196600 -0.02331796 0.00805684 + atom 16 type 2 force = 0.00196626 0.02331790 0.00805675 + atom 17 type 1 force = 0.00722469 0.00000051 -0.00360887 + atom 18 type 1 force = -0.00816322 0.00000011 -0.00229703 + atom 19 type 1 force = 0.00423220 -0.00000051 -0.00217917 + atom 20 type 1 force = -0.00601604 -0.00000031 -0.00401296 + atom 21 type 1 force = 0.00722232 -0.00000009 -0.00378950 + atom 22 type 1 force = -0.00540569 0.00000031 -0.00329037 + atom 23 type 1 force = 0.00664950 -0.00000003 -0.00506280 + atom 24 type 1 force = -0.00327561 -0.00000007 -0.00200271 + atom 25 type 1 force = -0.00578530 0.00000147 -0.02080823 + atom 26 type 1 force = -0.00001768 0.00000335 -0.01488320 + atom 27 type 1 force = 0.00831317 -0.00000541 -0.01784051 + atom 28 type 1 force = -0.00398259 -0.00000025 -0.01650262 + atom 29 type 1 force = 0.00015556 0.00000332 -0.04256564 + atom 30 type 1 force = 0.00327300 0.00000071 -0.01152436 + atom 31 type 1 force = -0.01034204 0.00000019 -0.03444915 + atom 32 type 1 force = 0.00294338 -0.00000120 -0.01335118 + atom 33 type 1 force = 0.00984609 0.00177859 0.02545528 + atom 34 type 1 force = 0.00022018 -0.00772166 0.00800714 + atom 35 type 1 force = 0.00196195 0.00156921 0.01989773 + atom 36 type 1 force = 0.00196432 -0.00157276 0.01990016 + atom 37 type 1 force = -0.00140203 -0.00401390 0.02144719 + atom 38 type 1 force = -0.00140478 0.00401451 0.02145262 + atom 39 type 1 force = 0.00022195 0.00772550 0.00801855 + atom 40 type 1 force = 0.00985460 -0.00178086 0.02545023 + atom 41 type 1 force = -0.04305842 -0.01052447 0.02493966 + atom 42 type 1 force = -0.02964425 0.00630457 -0.00149757 + atom 43 type 1 force = 0.02547361 -0.00142124 0.01733301 + atom 44 type 1 force = 0.02547838 0.00142042 0.01732742 + atom 45 type 1 force = 0.02705882 0.00590610 0.00145907 + atom 46 type 1 force = 0.02705662 -0.00590582 0.00145342 + atom 47 type 1 force = -0.02965211 -0.00630339 -0.00149829 + atom 48 type 1 force = -0.04306401 0.01052459 0.02493939 + atom 49 type 1 force = 0.01104740 0.00000189 -0.00148232 + atom 50 type 1 force = -0.01900572 -0.00000055 -0.01772455 + atom 51 type 1 force = -0.00904027 -0.00000160 -0.02964663 + atom 52 type 1 force = 0.00557576 -0.00000065 0.00015971 + atom 53 type 1 force = 0.02931934 0.00000159 -0.02563181 + atom 54 type 1 force = -0.01756143 -0.00000022 -0.03249225 + atom 55 type 1 force = 0.00216889 -0.00000121 -0.02455783 + atom 56 type 1 force = 0.02163338 -0.00000060 -0.03312989 + + Total force = 0.144248 Total SCF correction = 0.000199 + + number of scf cycles = 34 + number of bfgs steps = 32 + + energy old = -474.2256564000 Ry + energy new = -474.2339082496 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.1573967144 bohr + new conv_thr = 0.0000000861 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.622809750 0.374982246 0.171228434 +Si 0.124800508 0.125452197 0.174276197 +Si 0.375513122 0.124509501 0.175280767 +Si 0.375513358 0.375490798 0.175279847 +Si 0.875748183 0.125359296 0.176407807 +Si 0.875748949 0.374640582 0.176407282 +Si 0.124800985 0.374547447 0.174274433 +Si 0.622808258 0.125018447 0.171228752 +Si 0.749810663 0.383384119 0.265554066 +Si 0.252384723 0.126032618 0.266569124 +Si 0.499861808 0.131925047 0.265436178 +Si 0.499861588 0.368075582 0.265436459 +Si -0.000407066 0.116576903 0.268396345 +Si -0.000406104 0.383422405 0.268396319 +Si 0.252385931 0.373966685 0.266568754 +Si 0.749810458 0.116616277 0.265554864 +Si 0.034189978 -0.000000698 0.370473194 +Si 0.193140405 -0.000000677 0.330689487 +Si 0.057830563 0.249999494 0.320030792 +Si 0.206321696 0.250000118 0.348754181 +Si 0.557920703 -0.000000003 0.325439518 +Si 0.715521211 -0.000000079 0.372342310 +Si 0.534087466 0.250000326 0.368890710 +Si 0.681231841 0.250000159 0.317248618 + + + + Writing output data file si.save + Check: negative starting charge= -0.004295 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004288 + + negative rho (up, down): 3.925E-03 0.000E+00 + + total cpu time spent up to now is 9684.7 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 14.8 + + negative rho (up, down): 3.882E-03 0.000E+00 + + total cpu time spent up to now is 9723.6 secs + + total energy = -474.23880414 Ry + Harris-Foulkes estimate = -474.24305663 Ry + estimated scf accuracy < 0.00685307 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.89E-06, avg # of iterations = 6.7 + + negative rho (up, down): 3.879E-03 0.000E+00 + + total cpu time spent up to now is 9748.1 secs + + total energy = -474.23306949 Ry + Harris-Foulkes estimate = -474.24899484 Ry + estimated scf accuracy < 0.06323902 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.89E-06, avg # of iterations = 7.7 + + negative rho (up, down): 3.875E-03 0.000E+00 + + total cpu time spent up to now is 9772.3 secs + + total energy = -474.24116576 Ry + Harris-Foulkes estimate = -474.24251166 Ry + estimated scf accuracy < 0.00458867 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.61E-06, avg # of iterations = 8.3 + + negative rho (up, down): 3.872E-03 0.000E+00 + + total cpu time spent up to now is 9793.0 secs + + total energy = -474.24159142 Ry + Harris-Foulkes estimate = -474.24212259 Ry + estimated scf accuracy < 0.00177955 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.01E-06, avg # of iterations = 4.3 + + negative rho (up, down): 3.871E-03 0.000E+00 + + total cpu time spent up to now is 9810.3 secs + + total energy = -474.24181995 Ry + Harris-Foulkes estimate = -474.24195700 Ry + estimated scf accuracy < 0.00043217 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.46E-07, avg # of iterations = 2.8 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 9826.4 secs + + total energy = -474.24188112 Ry + Harris-Foulkes estimate = -474.24190181 Ry + estimated scf accuracy < 0.00005213 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.96E-08, avg # of iterations = 3.5 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 9845.1 secs + + total energy = -474.24188864 Ry + Harris-Foulkes estimate = -474.24190351 Ry + estimated scf accuracy < 0.00005574 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.96E-08, avg # of iterations = 2.3 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 9860.6 secs + + total energy = -474.24189562 Ry + Harris-Foulkes estimate = -474.24189694 Ry + estimated scf accuracy < 0.00000357 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.03E-09, avg # of iterations = 3.2 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 9878.8 secs + + total energy = -474.24189626 Ry + Harris-Foulkes estimate = -474.24189676 Ry + estimated scf accuracy < 0.00000129 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.36E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 9895.7 secs + + total energy = -474.24189640 Ry + Harris-Foulkes estimate = -474.24189673 Ry + estimated scf accuracy < 0.00000125 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.09E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 9910.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0067 -12.6366 -12.3575 -11.7724 -11.3521 -11.2635 -11.2230 -11.1946 + -10.8682 -10.7301 -10.7093 -10.6853 -10.6182 -10.5386 -10.2307 -9.9421 + -9.8659 -9.7875 -9.7562 -9.6159 -9.3610 -9.3551 -9.1868 -8.9508 + -8.2388 -8.0248 -8.0189 -7.9083 -7.8364 -7.7808 -7.7656 -7.7408 + -7.7116 -7.4599 -7.2403 -7.0389 -6.6870 -6.4896 -6.2783 -6.2654 + -6.2048 -6.0781 -5.7827 -5.3663 -5.3007 -5.1242 -5.0958 -5.0364 + -5.0123 -4.8678 -4.7369 -4.6679 -4.5602 -4.4776 -4.4276 -4.3581 + -4.2890 -4.2796 -4.1196 -4.0440 -4.0223 -3.8679 -3.8646 -3.8219 + -3.7291 -3.7099 -3.6440 -3.5601 -3.5449 -3.3263 -3.3087 -3.2150 + -3.1668 -3.0840 -3.0359 -2.9652 -2.8828 -2.6799 -2.5754 -2.3965 + -2.3316 -2.2327 -2.2075 -2.1745 -2.1234 -2.0389 -1.8558 -1.7342 + -1.4295 -1.3626 -0.8852 -0.8080 -0.4318 -0.4193 -0.2700 -0.1388 + 0.0591 0.1268 0.2545 0.2858 0.3102 0.4053 0.6340 0.6677 + 0.7862 0.8336 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8760 -12.5023 -12.2317 -11.8895 -11.6547 -11.4592 -11.2977 -11.2390 + -11.1287 -10.9879 -10.7624 -10.5419 -10.4201 -10.3515 -10.2047 -10.1158 + -9.7840 -9.6580 -9.5923 -9.5800 -9.4906 -9.4425 -9.3342 -8.5142 + -8.4189 -8.3572 -8.2049 -8.1063 -7.9657 -7.6916 -7.3318 -7.2914 + -7.2331 -7.1779 -7.1084 -6.6376 -6.6114 -6.4354 -5.8139 -5.7881 + -5.7654 -5.7485 -5.6970 -5.5306 -5.3892 -5.3794 -5.3002 -5.1750 + -5.0734 -4.9923 -4.9716 -4.8255 -4.7023 -4.6851 -4.5017 -4.4884 + -4.4404 -4.3455 -4.3208 -4.2671 -4.2290 -4.0369 -4.0108 -3.9268 + -3.7945 -3.7764 -3.6922 -3.6006 -3.5397 -3.4879 -3.4199 -3.4164 + -3.3544 -3.2910 -3.2424 -3.1836 -3.0906 -3.0300 -2.8919 -2.7692 + -2.7290 -2.4573 -2.3675 -2.2970 -2.2336 -2.1190 -1.9968 -1.7107 + -1.0480 -0.9700 -0.8016 -0.6834 -0.1544 -0.0766 0.0005 0.0386 + 0.2530 0.4020 0.5101 0.5640 0.8122 0.8381 0.8977 0.9510 + 1.0275 1.0537 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5182 -12.4643 -12.1552 -12.0429 -11.8632 -11.8607 -11.3746 -11.2914 + -10.9634 -10.8850 -10.7840 -10.7460 -10.5142 -10.5110 -10.0697 -10.0638 + -9.8131 -9.8026 -9.6001 -9.5215 -9.3962 -9.3648 -9.1251 -9.0962 + -8.1792 -8.1081 -8.1024 -8.0217 -7.7428 -7.7136 -7.5183 -7.4996 + -6.6426 -6.6070 -6.5563 -6.4498 -6.3261 -6.2911 -5.8541 -5.7319 + -5.6532 -5.6369 -5.3439 -5.3398 -5.2794 -5.2726 -5.1303 -5.0874 + -5.0852 -5.0503 -4.9852 -4.9673 -4.8841 -4.8674 -4.8009 -4.7889 + -4.6523 -4.6002 -4.5548 -4.5428 -4.5223 -4.5105 -4.2861 -4.2328 + -4.1385 -4.0995 -3.8029 -3.7942 -3.7062 -3.6988 -3.4702 -3.4488 + -3.3917 -3.3864 -3.2786 -3.2066 -3.1986 -3.1648 -3.1352 -3.0441 + -3.0210 -2.9671 -2.2974 -2.2869 -2.0248 -1.9037 -1.8758 -1.5312 + -0.9914 -0.9499 -0.7649 -0.6156 -0.0386 0.0656 0.2707 0.3386 + 0.4344 0.4444 0.4624 0.5471 0.9862 1.0069 1.0385 1.0794 + 1.1273 1.1509 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9104 -12.8600 -11.9667 -11.9592 -11.4719 -11.4161 -11.1283 -11.0912 + -11.0521 -11.0372 -10.6344 -10.5207 -10.1333 -10.1247 -10.0635 -10.0499 + -10.0105 -9.9945 -9.8569 -9.7910 -9.7580 -9.6853 -8.5498 -8.5136 + -8.3066 -8.1810 -8.0238 -7.9516 -7.8242 -7.7874 -7.7860 -7.7596 + -7.7202 -7.6936 -7.1683 -7.0693 -6.6297 -6.5369 -6.2805 -6.2653 + -6.1698 -6.1566 -5.7192 -5.6274 -5.1427 -5.1105 -5.0564 -4.9971 + -4.9552 -4.8696 -4.7310 -4.6741 -4.5919 -4.5619 -4.3456 -4.3234 + -4.2822 -4.2021 -4.0224 -4.0002 -3.9123 -3.8868 -3.6852 -3.6850 + -3.6372 -3.6283 -3.5217 -3.4924 -3.4798 -3.4211 -3.3751 -3.3293 + -3.2796 -3.2017 -3.1832 -3.1371 -2.8954 -2.8506 -2.8015 -2.7693 + -2.3228 -2.2523 -2.2132 -2.1819 -2.0840 -2.0390 -1.8414 -1.7423 + -1.4162 -1.3680 -0.8743 -0.8256 -0.4078 -0.3479 -0.0632 0.0497 + 0.2646 0.2870 0.3970 0.4701 0.4986 0.5205 0.6179 0.7057 + 0.7873 0.8615 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7792 -12.7287 -11.8550 -11.8341 -11.7689 -11.7281 -11.3629 -11.3077 + -10.9461 -10.9122 -10.7094 -10.6259 -10.5079 -10.4101 -9.9573 -9.9196 + -9.9078 -9.8912 -9.6775 -9.6003 -9.4583 -9.4409 -9.0253 -8.9313 + -8.2924 -8.2358 -8.1363 -8.0935 -7.8432 -7.8029 -7.4236 -7.3737 + -7.2264 -7.2153 -6.9388 -6.8009 -6.5921 -6.4594 -5.8728 -5.8473 + -5.7397 -5.7069 -5.6927 -5.6506 -5.4453 -5.4001 -5.2004 -5.1050 + -5.0590 -5.0276 -4.8394 -4.8029 -4.6970 -4.6326 -4.4377 -4.4289 + -4.3801 -4.3468 -4.2159 -4.2027 -4.0269 -3.9886 -3.9798 -3.9588 + -3.8057 -3.7794 -3.7405 -3.7299 -3.6139 -3.5189 -3.4755 -3.4543 + -3.2712 -3.2683 -3.2074 -3.1345 -3.1059 -3.0910 -2.9718 -2.8803 + -2.8106 -2.6900 -2.6341 -2.4322 -2.2269 -2.1119 -1.9714 -1.7001 + -1.0068 -0.9952 -0.7700 -0.7145 -0.0814 -0.0225 0.3503 0.3802 + 0.5343 0.5855 0.7092 0.7465 0.8182 0.8374 0.8828 0.9022 + 1.1413 1.1700 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4152 -12.3810 -12.3727 -12.2980 -11.5063 -11.4709 -11.4414 -11.4061 + -11.0860 -11.0479 -11.0190 -10.9789 -10.2187 -10.2150 -10.1623 -10.1190 + -9.6180 -9.6041 -9.5369 -9.5348 -9.4459 -9.3849 -9.3350 -9.3327 + -8.1260 -8.0897 -8.0578 -7.9995 -7.7048 -7.6694 -7.5252 -7.5151 + -6.7153 -6.6666 -6.6569 -6.6001 -6.1552 -6.1130 -6.0053 -5.9425 + -5.5694 -5.5564 -5.4510 -5.4384 -5.3177 -5.3025 -5.1504 -5.1208 + -5.0620 -5.0283 -4.8040 -4.7831 -4.7473 -4.7218 -4.7054 -4.6809 + -4.6622 -4.6343 -4.6188 -4.6151 -4.3746 -4.3560 -4.2881 -4.2494 + -4.0906 -4.0535 -4.0221 -3.9847 -3.6463 -3.6408 -3.5081 -3.4761 + -3.4677 -3.4622 -3.2888 -3.2606 -3.1493 -3.1345 -3.1010 -3.0101 + -2.9943 -2.8563 -2.7419 -2.7351 -2.0125 -1.8920 -1.8560 -1.5194 + -1.0008 -0.9593 -0.7542 -0.6278 0.3690 0.4943 0.4951 0.5225 + 0.6224 0.6481 0.6648 0.7278 0.9695 1.0214 1.0530 1.0901 + 1.1260 1.1455 + + the Fermi energy is -1.4753 ev + +! total energy = -474.24189653 Ry + Harris-Foulkes estimate = -474.24189658 Ry + estimated scf accuracy < 0.00000006 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2965.80242262 Ry + hartree contribution = 1514.76573574 Ry + xc contribution = -255.44388812 Ry + ewald contribution = 1232.23953141 Ry + smearing contrib. (-TS) = -0.00085293 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 3.870E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00253937 -0.02331979 0.00748582 + atom 2 type 2 force = -0.00253921 0.02331977 0.00748575 + atom 3 type 2 force = 0.00246127 -0.02364636 0.00810606 + atom 4 type 2 force = 0.00246133 0.02364632 0.00810596 + atom 5 type 2 force = 0.00211652 -0.02346177 0.00805542 + atom 6 type 2 force = 0.00211640 0.02346180 0.00805537 + atom 7 type 2 force = -0.00268796 -0.02345630 0.00801209 + atom 8 type 2 force = -0.00268809 0.02345630 0.00801189 + atom 9 type 2 force = 0.00106905 -0.02366014 0.00854983 + atom 10 type 2 force = 0.00106893 0.02366017 0.00854996 + atom 11 type 2 force = -0.00114989 -0.02385209 0.00843364 + atom 12 type 2 force = -0.00115007 0.02385214 0.00843369 + atom 13 type 2 force = -0.00244541 -0.02355862 0.00796733 + atom 14 type 2 force = -0.00244531 0.02355857 0.00796738 + atom 15 type 2 force = 0.00200289 -0.02328649 0.00806965 + atom 16 type 2 force = 0.00200308 0.02328639 0.00806955 + atom 17 type 1 force = 0.00781543 0.00000035 -0.00403964 + atom 18 type 1 force = -0.00838628 0.00000025 -0.00280858 + atom 19 type 1 force = 0.00493481 -0.00000028 -0.00225829 + atom 20 type 1 force = -0.00604962 -0.00000030 -0.00449751 + atom 21 type 1 force = 0.00756380 -0.00000009 -0.00415549 + atom 22 type 1 force = -0.00555450 0.00000029 -0.00354937 + atom 23 type 1 force = 0.00683888 0.00000021 -0.00566863 + atom 24 type 1 force = -0.00401907 -0.00000018 -0.00237759 + atom 25 type 1 force = -0.00681008 0.00000191 -0.02852850 + atom 26 type 1 force = 0.00078116 0.00000327 -0.01824642 + atom 27 type 1 force = 0.00781801 -0.00000436 -0.02508150 + atom 28 type 1 force = -0.00261100 -0.00000077 -0.01609148 + atom 29 type 1 force = 0.00019415 0.00000342 -0.04126009 + atom 30 type 1 force = 0.00196708 0.00000042 -0.01237099 + atom 31 type 1 force = -0.00945611 0.00000177 -0.03932290 + atom 32 type 1 force = 0.00139529 -0.00000114 -0.01076713 + atom 33 type 1 force = 0.01365417 0.00562597 0.02659297 + atom 34 type 1 force = -0.00044449 -0.00912522 0.01483384 + atom 35 type 1 force = 0.00248089 0.00358480 0.02343000 + atom 36 type 1 force = 0.00248390 -0.00358740 0.02343381 + atom 37 type 1 force = -0.00234476 -0.00331838 0.02176553 + atom 38 type 1 force = -0.00234560 0.00331941 0.02177023 + atom 39 type 1 force = -0.00044367 0.00912829 0.01484449 + atom 40 type 1 force = 0.01366272 -0.00563001 0.02658956 + atom 41 type 1 force = -0.04622733 -0.01135421 0.01943420 + atom 42 type 1 force = -0.03532124 0.00506318 0.00741755 + atom 43 type 1 force = 0.02732845 -0.00328499 0.02191431 + atom 44 type 1 force = 0.02733235 0.00328389 0.02190924 + atom 45 type 1 force = 0.03010441 0.00223546 0.00873652 + atom 46 type 1 force = 0.03010296 -0.00223739 0.00873174 + atom 47 type 1 force = -0.03532763 -0.00506204 0.00741545 + atom 48 type 1 force = -0.04623079 0.01135329 0.01943308 + atom 49 type 1 force = 0.00446362 0.00000122 -0.01427237 + atom 50 type 1 force = -0.00803449 0.00000037 -0.02743560 + atom 51 type 1 force = -0.01086459 0.00000087 -0.03130378 + atom 52 type 1 force = 0.01275418 -0.00000184 -0.00419780 + atom 53 type 1 force = 0.01250829 0.00000080 -0.03226655 + atom 54 type 1 force = -0.00792440 -0.00000049 -0.03132715 + atom 55 type 1 force = -0.00403589 -0.00000047 -0.02865960 + atom 56 type 1 force = 0.02859286 0.00000020 -0.02712493 + + Total force = 0.154667 Total SCF correction = 0.000345 + + number of scf cycles = 35 + number of bfgs steps = 33 + + energy old = -474.2339082496 Ry + energy new = -474.2418965259 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.0628212010 bohr + new conv_thr = 0.0000000925 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.623388070 0.374648594 0.171426037 +Si 0.124825239 0.125402005 0.173293501 +Si 0.375673201 0.124194795 0.175299002 +Si 0.375673483 0.375805428 0.175298098 +Si 0.875581690 0.124876569 0.176452750 +Si 0.875582127 0.375123289 0.176452364 +Si 0.124825747 0.374597721 0.173292309 +Si 0.623386984 0.125352109 0.171425999 +Si 0.749170080 0.383199628 0.265612538 +Si 0.251565190 0.126291308 0.265510175 +Si 0.500322661 0.131721974 0.265462729 +Si 0.500322690 0.368278722 0.265462846 +Si 0.000044648 0.116366204 0.267593590 +Si 0.000045548 0.383633066 0.267593556 +Si 0.251566099 0.373707896 0.265509968 +Si 0.749169712 0.116800803 0.265613068 +Si 0.033988631 -0.000000672 0.371552347 +Si 0.192488405 -0.000000632 0.330473199 +Si 0.058379522 0.249999377 0.319871698 +Si 0.206195351 0.249999968 0.350899391 +Si 0.559746747 0.000000118 0.325139440 +Si 0.713767926 -0.000000064 0.372007611 +Si 0.535053066 0.250000176 0.368969274 +Si 0.680307807 0.250000057 0.316872841 + + + + Writing output data file si.save + Check: negative starting charge= -0.004288 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004291 + + negative rho (up, down): 3.879E-03 0.000E+00 + + total cpu time spent up to now is 9916.6 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 9948.0 secs + + total energy = -474.24476055 Ry + Harris-Foulkes estimate = -474.24580848 Ry + estimated scf accuracy < 0.00169947 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.66E-07, avg # of iterations = 6.3 + + negative rho (up, down): 3.869E-03 0.000E+00 + + total cpu time spent up to now is 9971.5 secs + + total energy = -474.24395351 Ry + Harris-Foulkes estimate = -474.24674209 Ry + estimated scf accuracy < 0.00898787 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.66E-07, avg # of iterations = 5.5 + + negative rho (up, down): 3.867E-03 0.000E+00 + + total cpu time spent up to now is 9992.7 secs + + total energy = -474.24530031 Ry + Harris-Foulkes estimate = -474.24564845 Ry + estimated scf accuracy < 0.00113985 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.48E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.867E-03 0.000E+00 + + total cpu time spent up to now is 10009.1 secs + + total energy = -474.24542535 Ry + Harris-Foulkes estimate = -474.24554525 Ry + estimated scf accuracy < 0.00038497 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.19E-07, avg # of iterations = 2.8 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 10025.3 secs + + total energy = -474.24547777 Ry + Harris-Foulkes estimate = -474.24551235 Ry + estimated scf accuracy < 0.00010476 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.95E-08, avg # of iterations = 2.5 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 10041.1 secs + + total energy = -474.24549430 Ry + Harris-Foulkes estimate = -474.24549821 Ry + estimated scf accuracy < 0.00000861 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.89E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 10060.2 secs + + total energy = -474.24549600 Ry + Harris-Foulkes estimate = -474.24549848 Ry + estimated scf accuracy < 0.00000833 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.73E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 10075.6 secs + + total energy = -474.24549716 Ry + Harris-Foulkes estimate = -474.24549745 Ry + estimated scf accuracy < 0.00000083 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.70E-10, avg # of iterations = 3.3 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 10093.6 secs + + total energy = -474.24549730 Ry + Harris-Foulkes estimate = -474.24549739 Ry + estimated scf accuracy < 0.00000021 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.18E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 10110.9 secs + + total energy = -474.24549733 Ry + Harris-Foulkes estimate = -474.24549737 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.02E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 10127.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0145 -12.6525 -12.3544 -11.7791 -11.3595 -11.2735 -11.2276 -11.1926 + -10.8469 -10.7486 -10.7103 -10.6921 -10.6106 -10.5291 -10.2236 -9.9453 + -9.8783 -9.8351 -9.7739 -9.6081 -9.3694 -9.3560 -9.1933 -8.9403 + -8.2283 -8.0290 -8.0174 -7.9236 -7.8254 -7.7752 -7.7665 -7.7330 + -7.7094 -7.4582 -7.2289 -7.0365 -6.6889 -6.4857 -6.2771 -6.2636 + -6.2055 -6.0796 -5.7956 -5.3639 -5.3054 -5.1132 -5.1019 -5.0554 + -5.0139 -4.8672 -4.7563 -4.6830 -4.5483 -4.4781 -4.4321 -4.3616 + -4.2927 -4.2696 -4.1250 -4.0458 -4.0106 -3.8739 -3.8726 -3.8377 + -3.7210 -3.7083 -3.6525 -3.5693 -3.5204 -3.3194 -3.3193 -3.2191 + -3.1626 -3.0843 -3.0481 -2.9675 -2.8781 -2.6946 -2.5785 -2.4072 + -2.3283 -2.2313 -2.2183 -2.1743 -2.1318 -1.9991 -1.8832 -1.7270 + -1.4338 -1.3752 -0.8790 -0.8167 -0.4413 -0.4225 -0.2876 -0.1313 + 0.0610 0.1378 0.2415 0.2962 0.3278 0.4181 0.6435 0.6885 + 0.7924 0.8205 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8837 -12.5182 -12.2287 -11.8970 -11.6606 -11.4749 -11.2945 -11.2467 + -11.1331 -10.9933 -10.7423 -10.5472 -10.4099 -10.3425 -10.2115 -10.1071 + -9.8002 -9.6707 -9.6048 -9.5908 -9.4971 -9.4641 -9.3170 -8.5017 + -8.4288 -8.3625 -8.2036 -8.0949 -7.9646 -7.7252 -7.3478 -7.2875 + -7.2306 -7.1848 -7.0797 -6.6226 -6.6057 -6.4317 -5.8106 -5.7892 + -5.7663 -5.7561 -5.7022 -5.5330 -5.3933 -5.3682 -5.3132 -5.1761 + -5.0755 -5.0105 -4.9692 -4.8397 -4.7072 -4.6841 -4.5067 -4.4906 + -4.4357 -4.3486 -4.3186 -4.2660 -4.2373 -4.0228 -3.9997 -3.9287 + -3.8018 -3.7866 -3.6922 -3.5836 -3.5388 -3.4860 -3.4255 -3.4217 + -3.3522 -3.2870 -3.2510 -3.1881 -3.0999 -3.0353 -2.8626 -2.7679 + -2.7114 -2.4471 -2.3756 -2.3005 -2.2422 -2.1446 -1.9971 -1.7429 + -1.0532 -0.9735 -0.8096 -0.6909 -0.1417 -0.0774 -0.0245 0.0435 + 0.2709 0.4028 0.5120 0.5776 0.8054 0.8529 0.8885 0.9466 + 1.0317 1.0525 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5231 -12.4745 -12.1710 -12.0595 -11.8693 -11.8482 -11.3766 -11.3028 + -10.9706 -10.8920 -10.7837 -10.7557 -10.4992 -10.4941 -10.0618 -10.0554 + -9.7998 -9.7930 -9.6160 -9.5490 -9.4131 -9.3849 -9.1196 -9.0804 + -8.1736 -8.1294 -8.1074 -8.0479 -7.7535 -7.7228 -7.5075 -7.4922 + -6.6331 -6.6005 -6.5670 -6.4456 -6.3312 -6.2992 -5.8447 -5.7354 + -5.6480 -5.6369 -5.3348 -5.3303 -5.2936 -5.2756 -5.1275 -5.0882 + -5.0881 -5.0581 -4.9809 -4.9644 -4.8906 -4.8845 -4.7966 -4.7882 + -4.6572 -4.6074 -4.5628 -4.5410 -4.5201 -4.5093 -4.2892 -4.2233 + -4.1440 -4.1037 -3.7937 -3.7928 -3.6850 -3.6729 -3.4792 -3.4617 + -3.3817 -3.3754 -3.2726 -3.2190 -3.1766 -3.1530 -3.1376 -3.0519 + -3.0326 -2.9755 -2.3024 -2.2876 -2.0237 -1.9198 -1.9156 -1.5724 + -1.0018 -0.9304 -0.7659 -0.6161 -0.0250 0.0722 0.2808 0.3403 + 0.4166 0.4304 0.4602 0.5408 0.9971 1.0184 1.0449 1.0703 + 1.1339 1.1569 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9178 -12.8705 -11.9772 -11.9592 -11.4702 -11.4232 -11.1283 -11.0887 + -11.0613 -11.0499 -10.6117 -10.5152 -10.1383 -10.1327 -10.0628 -10.0459 + -10.0146 -10.0017 -9.8474 -9.8240 -9.7820 -9.7023 -8.5499 -8.5195 + -8.2801 -8.1937 -8.0143 -7.9628 -7.8277 -7.8056 -7.7826 -7.7286 + -7.7218 -7.6805 -7.1677 -7.0656 -6.6244 -6.5425 -6.2762 -6.2676 + -6.1699 -6.1578 -5.7035 -5.6500 -5.1286 -5.1238 -5.0662 -5.0030 + -4.9598 -4.8802 -4.7316 -4.6903 -4.5951 -4.5683 -4.3354 -4.3259 + -4.2635 -4.2044 -4.0159 -4.0062 -3.9284 -3.8960 -3.6828 -3.6698 + -3.6460 -3.6304 -3.5310 -3.4839 -3.4829 -3.4178 -3.3781 -3.3475 + -3.2686 -3.1948 -3.1938 -3.1429 -2.8945 -2.8500 -2.8042 -2.7836 + -2.3302 -2.2423 -2.2333 -2.1850 -2.0943 -1.9912 -1.8674 -1.7362 + -1.4193 -1.3791 -0.8702 -0.8309 -0.3948 -0.3713 -0.0600 0.0328 + 0.2697 0.2971 0.4062 0.4731 0.5013 0.5169 0.6221 0.7012 + 0.8085 0.8540 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7865 -12.7391 -11.8665 -11.8360 -11.7728 -11.7370 -11.3604 -11.3145 + -10.9412 -10.9343 -10.6996 -10.6317 -10.4866 -10.4049 -9.9539 -9.9203 + -9.9084 -9.8935 -9.6834 -9.6105 -9.4928 -9.4598 -9.0065 -8.9364 + -8.2898 -8.2420 -8.1275 -8.0897 -7.8499 -7.8183 -7.4333 -7.3770 + -7.2286 -7.2190 -6.9199 -6.7841 -6.5854 -6.4604 -5.8669 -5.8538 + -5.7268 -5.7043 -5.6936 -5.6722 -5.4368 -5.4083 -5.2096 -5.1113 + -5.0566 -5.0333 -4.8501 -4.8143 -4.6997 -4.6374 -4.4405 -4.4296 + -4.3740 -4.3526 -4.2134 -4.2039 -4.0213 -3.9898 -3.9782 -3.9611 + -3.8056 -3.7737 -3.7417 -3.7299 -3.5973 -3.5329 -3.4795 -3.4589 + -3.2778 -3.2628 -3.1949 -3.1361 -3.1117 -3.0998 -2.9606 -2.8854 + -2.7938 -2.6896 -2.6229 -2.4302 -2.2383 -2.1362 -1.9709 -1.7313 + -1.0110 -0.9968 -0.7850 -0.7137 -0.0661 -0.0463 0.3557 0.3896 + 0.5519 0.5868 0.7226 0.7455 0.8138 0.8329 0.8802 0.9001 + 1.1430 1.1617 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4203 -12.3886 -12.3808 -12.3126 -11.5005 -11.4747 -11.4554 -11.4194 + -11.0818 -11.0436 -11.0240 -10.9857 -10.2043 -10.2035 -10.1568 -10.1150 + -9.6118 -9.5969 -9.5462 -9.5440 -9.4435 -9.4082 -9.3431 -9.3414 + -8.1303 -8.0993 -8.0740 -8.0160 -7.7057 -7.6693 -7.5216 -7.5172 + -6.7129 -6.6602 -6.6572 -6.5995 -6.1632 -6.1144 -5.9986 -5.9469 + -5.5693 -5.5544 -5.4445 -5.4320 -5.3151 -5.2948 -5.1532 -5.1251 + -5.0708 -5.0336 -4.8128 -4.7890 -4.7553 -4.7178 -4.6984 -4.6779 + -4.6715 -4.6326 -4.6235 -4.6110 -4.3797 -4.3653 -4.2971 -4.2580 + -4.0817 -4.0580 -4.0181 -3.9863 -3.6176 -3.6115 -3.4925 -3.4669 + -3.4629 -3.4590 -3.2820 -3.2668 -3.1515 -3.1399 -3.1066 -3.0127 + -2.9915 -2.8683 -2.7464 -2.7412 -2.0120 -1.9112 -1.8908 -1.5600 + -1.0111 -0.9373 -0.7577 -0.6236 0.3810 0.4821 0.4935 0.5205 + 0.6166 0.6340 0.6969 0.7487 0.9671 1.0348 1.0411 1.0954 + 1.1216 1.1452 + + the Fermi energy is -1.4975 ev + +! total energy = -474.24549733 Ry + Harris-Foulkes estimate = -474.24549736 Ry + estimated scf accuracy < 0.00000003 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2966.60194701 Ry + hartree contribution = 1515.16231301 Ry + xc contribution = -255.46145849 Ry + ewald contribution = 1232.65612355 Ry + smearing contrib. (-TS) = -0.00052839 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 3.866E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00265559 -0.02328788 0.00757026 + atom 2 type 2 force = -0.00265547 0.02328784 0.00757023 + atom 3 type 2 force = 0.00251451 -0.02363796 0.00816172 + atom 4 type 2 force = 0.00251462 0.02363791 0.00816170 + atom 5 type 2 force = 0.00210182 -0.02346056 0.00811373 + atom 6 type 2 force = 0.00210169 0.02346057 0.00811377 + atom 7 type 2 force = -0.00257519 -0.02343338 0.00804791 + atom 8 type 2 force = -0.00257532 0.02343338 0.00804785 + atom 9 type 2 force = 0.00115573 -0.02365086 0.00852484 + atom 10 type 2 force = 0.00115562 0.02365087 0.00852492 + atom 11 type 2 force = -0.00118172 -0.02383192 0.00849502 + atom 12 type 2 force = -0.00118181 0.02383193 0.00849502 + atom 13 type 2 force = -0.00242281 -0.02354992 0.00800437 + atom 14 type 2 force = -0.00242273 0.02354992 0.00800437 + atom 15 type 2 force = 0.00209516 -0.02327612 0.00804227 + atom 16 type 2 force = 0.00209525 0.02327607 0.00804217 + atom 17 type 1 force = 0.00805504 0.00000014 -0.00429147 + atom 18 type 1 force = -0.00849191 0.00000038 -0.00302757 + atom 19 type 1 force = 0.00496938 -0.00000012 -0.00233788 + atom 20 type 1 force = -0.00589890 -0.00000031 -0.00463799 + atom 21 type 1 force = 0.00767426 -0.00000005 -0.00413408 + atom 22 type 1 force = -0.00588678 0.00000022 -0.00384550 + atom 23 type 1 force = 0.00660230 -0.00000000 -0.00572228 + atom 24 type 1 force = -0.00424233 -0.00000019 -0.00265803 + atom 25 type 1 force = -0.00711663 0.00000127 -0.03329989 + atom 26 type 1 force = 0.00141156 0.00000275 -0.01967403 + atom 27 type 1 force = 0.00754097 -0.00000347 -0.02939768 + atom 28 type 1 force = -0.00165211 -0.00000103 -0.01483399 + atom 29 type 1 force = 0.00082266 0.00000257 -0.03922701 + atom 30 type 1 force = 0.00096906 0.00000007 -0.01425824 + atom 31 type 1 force = -0.00878650 0.00000274 -0.04059383 + atom 32 type 1 force = 0.00063328 -0.00000091 -0.00868637 + atom 33 type 1 force = 0.01011903 0.00845131 0.02289054 + atom 34 type 1 force = -0.00125163 -0.00956728 0.01741229 + atom 35 type 1 force = 0.00200513 0.00603797 0.02434716 + atom 36 type 1 force = 0.00200672 -0.00603998 0.02435152 + atom 37 type 1 force = -0.00268321 -0.00024536 0.02226302 + atom 38 type 1 force = -0.00268173 0.00024645 0.02226633 + atom 39 type 1 force = -0.00125106 0.00956965 0.01741953 + atom 40 type 1 force = 0.01012426 -0.00845597 0.02289004 + atom 41 type 1 force = -0.04262500 -0.01040029 0.02036985 + atom 42 type 1 force = -0.03456530 0.00657573 0.01300628 + atom 43 type 1 force = 0.02765142 -0.00266139 0.02272387 + atom 44 type 1 force = 0.02765288 0.00266016 0.02272084 + atom 45 type 1 force = 0.02979421 0.00210209 0.01305703 + atom 46 type 1 force = 0.02979182 -0.00210398 0.01305304 + atom 47 type 1 force = -0.03456938 -0.00657452 0.01300389 + atom 48 type 1 force = -0.04262623 0.01039855 0.02036837 + atom 49 type 1 force = 0.00388133 0.00000124 -0.01937919 + atom 50 type 1 force = -0.00707894 0.00000020 -0.03066323 + atom 51 type 1 force = -0.01274917 0.00000129 -0.03371708 + atom 52 type 1 force = 0.01716004 -0.00000170 -0.00794373 + atom 53 type 1 force = 0.00508118 0.00000067 -0.03447186 + atom 54 type 1 force = -0.00140633 0.00000020 -0.03035448 + atom 55 type 1 force = -0.01007179 0.00000033 -0.02801047 + atom 56 type 1 force = 0.03362466 0.00000067 -0.02689784 + + Total force = 0.156756 Total SCF correction = 0.000277 + + number of scf cycles = 36 + number of bfgs steps = 34 + + energy old = -474.2418965259 Ry + energy new = -474.2454973302 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.0914797444 bohr + new conv_thr = 0.0000000720 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624521848 0.374392514 0.171959962 +Si 0.124764947 0.125280064 0.172462748 +Si 0.375873890 0.123872968 0.175513171 +Si 0.375874301 0.376127220 0.175512303 +Si 0.875301076 0.124223827 0.176484141 +Si 0.875301231 0.375776027 0.176483884 +Si 0.124765540 0.374719721 0.172462344 +Si 0.624521458 0.125608055 0.171959606 +Si 0.748309601 0.382907901 0.265495717 +Si 0.250684656 0.126786556 0.264664463 +Si 0.500587905 0.131490733 0.266021925 +Si 0.500588330 0.368510044 0.266021702 +Si 0.000360467 0.115941432 0.267011965 +Si 0.000361387 0.384057760 0.267011855 +Si 0.250685056 0.373212628 0.264664285 +Si 0.748308999 0.117092519 0.265495833 +Si 0.032954495 -0.000000620 0.372376290 +Si 0.192388415 -0.000000500 0.329485203 +Si 0.059167936 0.249999298 0.319614107 +Si 0.206469838 0.249999740 0.354016580 +Si 0.560854158 0.000000301 0.324135026 +Si 0.712979416 -0.000000054 0.371708441 +Si 0.535998880 0.249999978 0.369102256 +Si 0.679340872 0.249999979 0.317276332 + + + + Writing output data file si.save + Check: negative starting charge= -0.004291 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004309 + + negative rho (up, down): 3.891E-03 0.000E+00 + + total cpu time spent up to now is 10133.1 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + negative rho (up, down): 3.877E-03 0.000E+00 + + total cpu time spent up to now is 10164.9 secs + + total energy = -474.24836129 Ry + Harris-Foulkes estimate = -474.24926678 Ry + estimated scf accuracy < 0.00153580 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.73E-07, avg # of iterations = 6.7 + + negative rho (up, down): 3.875E-03 0.000E+00 + + total cpu time spent up to now is 10189.1 secs + + total energy = -474.24806505 Ry + Harris-Foulkes estimate = -474.24973189 Ry + estimated scf accuracy < 0.00434148 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.73E-07, avg # of iterations = 6.8 + + negative rho (up, down): 3.873E-03 0.000E+00 + + total cpu time spent up to now is 10211.3 secs + + total energy = -474.24883706 Ry + Harris-Foulkes estimate = -474.24904826 Ry + estimated scf accuracy < 0.00058045 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.30E-07, avg # of iterations = 2.8 + + negative rho (up, down): 3.871E-03 0.000E+00 + + total cpu time spent up to now is 10228.3 secs + + total energy = -474.24891894 Ry + Harris-Foulkes estimate = -474.24899781 Ry + estimated scf accuracy < 0.00022793 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.30E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.871E-03 0.000E+00 + + total cpu time spent up to now is 10244.8 secs + + total energy = -474.24894948 Ry + Harris-Foulkes estimate = -474.24897323 Ry + estimated scf accuracy < 0.00006504 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.70E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.871E-03 0.000E+00 + + total cpu time spent up to now is 10261.8 secs + + total energy = -474.24896041 Ry + Harris-Foulkes estimate = -474.24896722 Ry + estimated scf accuracy < 0.00002059 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.17E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.871E-03 0.000E+00 + + total cpu time spent up to now is 10278.2 secs + + total energy = -474.24896359 Ry + Harris-Foulkes estimate = -474.24896475 Ry + estimated scf accuracy < 0.00000312 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.77E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.871E-03 0.000E+00 + + total cpu time spent up to now is 10295.4 secs + + total energy = -474.24896422 Ry + Harris-Foulkes estimate = -474.24896433 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.36E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.871E-03 0.000E+00 + + total cpu time spent up to now is 10314.2 secs + + total energy = -474.24896428 Ry + Harris-Foulkes estimate = -474.24896432 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.84E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.871E-03 0.000E+00 + + total cpu time spent up to now is 10331.6 secs + + total energy = -474.24896429 Ry + Harris-Foulkes estimate = -474.24896431 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.20E-11, avg # of iterations = 2.8 + + negative rho (up, down): 3.871E-03 0.000E+00 + + total cpu time spent up to now is 10347.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0218 -12.6700 -12.3464 -11.7855 -11.3659 -11.2786 -11.2328 -11.1871 + -10.8316 -10.7714 -10.7083 -10.6992 -10.5976 -10.5272 -10.2197 -9.9781 + -9.8889 -9.8416 -9.7782 -9.5990 -9.3731 -9.3568 -9.1948 -8.9366 + -8.2203 -8.0322 -8.0070 -7.9339 -7.8211 -7.7892 -7.7685 -7.7253 + -7.7000 -7.4461 -7.2177 -7.0325 -6.6916 -6.4842 -6.2795 -6.2598 + -6.2059 -6.0807 -5.8096 -5.3542 -5.3107 -5.1079 -5.1004 -5.0581 + -5.0141 -4.8627 -4.7730 -4.6908 -4.5373 -4.4773 -4.4344 -4.3643 + -4.2987 -4.2625 -4.1271 -4.0541 -3.9973 -3.8832 -3.8781 -3.8589 + -3.7107 -3.7036 -3.6657 -3.5845 -3.4891 -3.3207 -3.3176 -3.2248 + -3.1526 -3.0849 -3.0433 -2.9624 -2.8707 -2.7070 -2.5799 -2.4201 + -2.3253 -2.2505 -2.2123 -2.1804 -2.1462 -1.9588 -1.9296 -1.7301 + -1.4345 -1.3819 -0.8779 -0.8189 -0.4488 -0.4267 -0.2843 -0.1281 + 0.0618 0.1398 0.2268 0.3062 0.3408 0.4255 0.6403 0.7067 + 0.7989 0.8091 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8908 -12.5355 -12.2209 -11.9039 -11.6662 -11.4931 -11.2868 -11.2533 + -11.1308 -10.9986 -10.7278 -10.5543 -10.4075 -10.3334 -10.2101 -10.1027 + -9.8132 -9.6801 -9.6286 -9.5899 -9.5079 -9.4599 -9.3070 -8.4943 + -8.4370 -8.3677 -8.1990 -8.0841 -7.9601 -7.7424 -7.3639 -7.2834 + -7.2247 -7.1859 -7.0627 -6.6242 -6.5892 -6.4308 -5.8090 -5.7885 + -5.7718 -5.7634 -5.7067 -5.5258 -5.3995 -5.3546 -5.3188 -5.1768 + -5.0729 -5.0293 -4.9658 -4.8510 -4.7117 -4.6819 -4.5174 -4.4886 + -4.4303 -4.3498 -4.3138 -4.2679 -4.2523 -4.0119 -3.9894 -3.9297 + -3.8036 -3.7930 -3.6882 -3.5573 -3.5344 -3.4854 -3.4336 -3.4267 + -3.3490 -3.2858 -3.2540 -3.1853 -3.1098 -3.0360 -2.8421 -2.7685 + -2.6871 -2.4443 -2.3866 -2.3055 -2.2482 -2.1666 -2.0029 -1.7925 + -1.0474 -0.9574 -0.8187 -0.7103 -0.1380 -0.0911 -0.0215 0.0488 + 0.2801 0.4011 0.5132 0.5946 0.7959 0.8690 0.8806 0.9433 + 1.0350 1.0550 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5248 -12.4868 -12.1851 -12.0810 -11.8752 -11.8265 -11.3771 -11.3159 + -10.9775 -10.8984 -10.7734 -10.7610 -10.4917 -10.4769 -10.0657 -10.0481 + -9.7921 -9.7919 -9.6302 -9.5557 -9.4282 -9.3912 -9.1250 -9.0617 + -8.1687 -8.1522 -8.1101 -8.0484 -7.7650 -7.7343 -7.4976 -7.4825 + -6.6300 -6.5937 -6.5667 -6.4474 -6.3401 -6.2876 -5.8400 -5.7450 + -5.6456 -5.6395 -5.3430 -5.3177 -5.3111 -5.2731 -5.1231 -5.0915 + -5.0863 -5.0650 -4.9780 -4.9635 -4.8969 -4.8944 -4.7891 -4.7861 + -4.6546 -4.6119 -4.5624 -4.5395 -4.5181 -4.5087 -4.2963 -4.2107 + -4.1498 -4.1056 -3.7957 -3.7874 -3.6708 -3.6573 -3.4851 -3.4718 + -3.3668 -3.3599 -3.2688 -3.2139 -3.1612 -3.1373 -3.1333 -3.0682 + -3.0331 -2.9826 -2.3111 -2.2885 -2.0101 -1.9561 -1.9430 -1.6353 + -1.0000 -0.8874 -0.7631 -0.6375 -0.0202 0.0695 0.2822 0.3495 + 0.3833 0.4460 0.4581 0.5568 1.0070 1.0237 1.0589 1.0610 + 1.1476 1.1637 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9264 -12.8789 -11.9908 -11.9514 -11.4701 -11.4253 -11.1295 -11.0842 + -11.0685 -11.0630 -10.5965 -10.5151 -10.1523 -10.1308 -10.0605 -10.0465 + -10.0183 -10.0070 -9.8822 -9.8225 -9.7861 -9.6960 -8.5466 -8.5235 + -8.2588 -8.2092 -8.0059 -7.9734 -7.8398 -7.7951 -7.7803 -7.7192 + -7.7174 -7.6719 -7.1637 -7.0603 -6.6192 -6.5520 -6.2764 -6.2667 + -6.1672 -6.1610 -5.6834 -5.6647 -5.1350 -5.1093 -5.0770 -5.0105 + -4.9617 -4.8918 -4.7312 -4.6963 -4.5971 -4.5720 -4.3272 -4.3191 + -4.2438 -4.2099 -4.0121 -4.0078 -3.9461 -3.9033 -3.6798 -3.6562 + -3.6517 -3.6373 -3.5457 -3.4878 -3.4693 -3.4152 -3.3801 -3.3632 + -3.2518 -3.1975 -3.1870 -3.1533 -2.8900 -2.8461 -2.8011 -2.7929 + -2.3370 -2.2506 -2.2422 -2.1879 -2.1087 -1.9462 -1.9124 -1.7414 + -1.4168 -1.3857 -0.8729 -0.8289 -0.3969 -0.3642 -0.0523 0.0113 + 0.2695 0.3011 0.4096 0.4744 0.5037 0.5175 0.6216 0.6924 + 0.8288 0.8421 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7949 -12.7475 -11.8811 -11.8324 -11.7757 -11.7435 -11.3595 -11.3164 + -10.9574 -10.9345 -10.6887 -10.6332 -10.4722 -10.4034 -9.9539 -9.9284 + -9.9063 -9.8910 -9.6902 -9.6125 -9.5310 -9.4545 -8.9913 -8.9433 + -8.2875 -8.2501 -8.1189 -8.0854 -7.8591 -7.8094 -7.4435 -7.3833 + -7.2288 -7.2173 -6.9093 -6.7735 -6.5774 -6.4651 -5.8638 -5.8568 + -5.7169 -5.7050 -5.6863 -5.6839 -5.4316 -5.4089 -5.2204 -5.1211 + -5.0530 -5.0375 -4.8538 -4.8271 -4.7037 -4.6439 -4.4479 -4.4225 + -4.3654 -4.3566 -4.2190 -4.2063 -4.0138 -3.9899 -3.9734 -3.9536 + -3.8012 -3.7701 -3.7444 -3.7252 -3.5735 -3.5397 -3.4858 -3.4624 + -3.2895 -3.2572 -3.1836 -3.1403 -3.1139 -3.1066 -2.9596 -2.8845 + -2.7753 -2.6963 -2.6037 -2.4343 -2.2470 -2.1570 -1.9764 -1.7797 + -1.0145 -0.9687 -0.7986 -0.7282 -0.0681 -0.0376 0.3541 0.3924 + 0.5562 0.5781 0.7304 0.7458 0.8090 0.8351 0.8751 0.9076 + 1.1451 1.1542 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4284 -12.3901 -12.3864 -12.3310 -11.5037 -11.4760 -11.4587 -11.4297 + -11.0781 -11.0411 -11.0214 -10.9896 -10.2008 -10.1918 -10.1527 -10.1126 + -9.6136 -9.5932 -9.5618 -9.5467 -9.4422 -9.4193 -9.3436 -9.3406 + -8.1387 -8.1079 -8.0834 -8.0124 -7.7094 -7.6696 -7.5183 -7.5177 + -6.7154 -6.6503 -6.6501 -6.6007 -6.1606 -6.1246 -5.9891 -5.9528 + -5.5678 -5.5571 -5.4398 -5.4310 -5.3189 -5.2920 -5.1537 -5.1304 + -5.0812 -5.0409 -4.8125 -4.7934 -4.7590 -4.7148 -4.6849 -4.6775 + -4.6758 -4.6278 -4.6240 -4.6068 -4.3824 -4.3721 -4.3102 -4.2564 + -4.0720 -4.0626 -4.0170 -3.9883 -3.6024 -3.5918 -3.4783 -3.4607 + -3.4588 -3.4535 -3.2752 -3.2456 -3.1532 -3.1505 -3.1086 -3.0170 + -2.9862 -2.8836 -2.7546 -2.7345 -2.0011 -1.9439 -1.9197 -1.6223 + -1.0096 -0.8925 -0.7565 -0.6405 0.3856 0.4617 0.4959 0.5249 + 0.6171 0.6425 0.7175 0.7624 0.9637 1.0336 1.0427 1.1056 + 1.1126 1.1511 + + the Fermi energy is -1.5283 ev + +! total energy = -474.24896429 Ry + Harris-Foulkes estimate = -474.24896431 Ry + estimated scf accuracy < 0.00000002 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2966.50498706 Ry + hartree contribution = 1515.11204175 Ry + xc contribution = -255.47172817 Ry + ewald contribution = 1232.61587578 Ry + smearing contrib. (-TS) = -0.00016659 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 3.871E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00274996 -0.02326552 0.00767965 + atom 2 type 2 force = -0.00274986 0.02326551 0.00767967 + atom 3 type 2 force = 0.00257405 -0.02363677 0.00822830 + atom 4 type 2 force = 0.00257410 0.02363671 0.00822827 + atom 5 type 2 force = 0.00203706 -0.02345440 0.00814867 + atom 6 type 2 force = 0.00203697 0.02345442 0.00814871 + atom 7 type 2 force = -0.00234057 -0.02339905 0.00809648 + atom 8 type 2 force = -0.00234072 0.02339907 0.00809654 + atom 9 type 2 force = 0.00117729 -0.02364743 0.00844706 + atom 10 type 2 force = 0.00117731 0.02364743 0.00844711 + atom 11 type 2 force = -0.00109122 -0.02379177 0.00850579 + atom 12 type 2 force = -0.00109121 0.02379176 0.00850574 + atom 13 type 2 force = -0.00234214 -0.02353653 0.00806512 + atom 14 type 2 force = -0.00234208 0.02353652 0.00806513 + atom 15 type 2 force = 0.00218524 -0.02327423 0.00797985 + atom 16 type 2 force = 0.00218524 0.02327420 0.00797984 + atom 17 type 1 force = 0.00816326 -0.00000016 -0.00454060 + atom 18 type 1 force = -0.00856721 0.00000036 -0.00310859 + atom 19 type 1 force = 0.00456370 0.00000001 -0.00241540 + atom 20 type 1 force = -0.00557561 -0.00000026 -0.00461359 + atom 21 type 1 force = 0.00767399 0.00000008 -0.00391088 + atom 22 type 1 force = -0.00620137 0.00000007 -0.00425511 + atom 23 type 1 force = 0.00609404 -0.00000015 -0.00548880 + atom 24 type 1 force = -0.00423266 -0.00000018 -0.00292752 + atom 25 type 1 force = -0.00722085 -0.00000007 -0.03764393 + atom 26 type 1 force = 0.00229732 0.00000240 -0.02005511 + atom 27 type 1 force = 0.00715619 -0.00000149 -0.03287432 + atom 28 type 1 force = -0.00053443 -0.00000090 -0.01280737 + atom 29 type 1 force = 0.00179121 0.00000133 -0.03623854 + atom 30 type 1 force = -0.00038518 -0.00000014 -0.01679358 + atom 31 type 1 force = -0.00786530 0.00000298 -0.03991743 + atom 32 type 1 force = 0.00013073 -0.00000075 -0.00616433 + atom 33 type 1 force = 0.00154231 0.01064012 0.01710801 + atom 34 type 1 force = -0.00223462 -0.00942668 0.01964099 + atom 35 type 1 force = 0.00090775 0.00913129 0.02423641 + atom 36 type 1 force = 0.00090745 -0.00913315 0.02424187 + atom 37 type 1 force = -0.00250985 0.00497279 0.02299011 + atom 38 type 1 force = -0.00250664 -0.00497181 0.02299221 + atom 39 type 1 force = -0.00223533 0.00942816 0.01964252 + atom 40 type 1 force = 0.00154137 -0.01064427 0.01711035 + atom 41 type 1 force = -0.03539405 -0.00836030 0.02355531 + atom 42 type 1 force = -0.03177412 0.00861443 0.01722228 + atom 43 type 1 force = 0.02884035 -0.00163785 0.01983955 + atom 44 type 1 force = 0.02883783 0.00163590 0.01984008 + atom 45 type 1 force = 0.02878726 0.00402043 0.01539263 + atom 46 type 1 force = 0.02878384 -0.00402198 0.01538998 + atom 47 type 1 force = -0.03177324 -0.00861361 0.01722093 + atom 48 type 1 force = -0.03539199 0.00835795 0.02355474 + atom 49 type 1 force = 0.00768069 0.00000088 -0.02292665 + atom 50 type 1 force = -0.01101751 0.00000010 -0.03006193 + atom 51 type 1 force = -0.01454284 0.00000126 -0.03538869 + atom 52 type 1 force = 0.01956893 -0.00000062 -0.01186378 + atom 53 type 1 force = 0.00213300 0.00000032 -0.03177905 + atom 54 type 1 force = 0.00115627 0.00000078 -0.03052048 + atom 55 type 1 force = -0.01734361 0.00000161 -0.02505350 + atom 56 type 1 force = 0.03984940 0.00000121 -0.02893071 + + Total force = 0.155793 Total SCF correction = 0.000199 + + number of scf cycles = 37 + number of bfgs steps = 35 + + energy old = -474.2454973302 Ry + energy new = -474.2489642913 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.0800270273 bohr + new conv_thr = 0.0000000693 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.625301630 0.374308659 0.172360567 +Si 0.124629303 0.125155583 0.172040334 +Si 0.376007588 0.123765721 0.175704155 +Si 0.376008059 0.376234457 0.175703395 +Si 0.874978939 0.123874773 0.176450452 +Si 0.874978979 0.376125077 0.176450259 +Si 0.124629942 0.374844213 0.172040383 +Si 0.625301648 0.125691760 0.172360098 +Si 0.748135336 0.382498573 0.265653069 +Si 0.250327687 0.127465634 0.264388024 +Si 0.500434987 0.131282291 0.266783580 +Si 0.500435608 0.368718513 0.266783160 +Si 0.000194856 0.115742654 0.266860567 +Si 0.000195836 0.384256469 0.266860426 +Si 0.250327787 0.372533623 0.264387849 +Si 0.748134689 0.117501775 0.265652860 +Si 0.031659003 -0.000000564 0.372211519 +Si 0.192853097 -0.000000326 0.328182234 +Si 0.059587062 0.249999267 0.319279555 +Si 0.207214136 0.249999591 0.356650942 +Si 0.561031192 0.000000456 0.322967719 +Si 0.713140035 -0.000000032 0.371016201 +Si 0.536418953 0.249999853 0.368890286 +Si 0.679216483 0.249999947 0.318095414 + + + + Writing output data file si.save + Check: negative starting charge= -0.004309 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004322 + + negative rho (up, down): 3.884E-03 0.000E+00 + + total cpu time spent up to now is 10353.5 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + negative rho (up, down): 3.873E-03 0.000E+00 + + total cpu time spent up to now is 10383.4 secs + + total energy = -474.25093194 Ry + Harris-Foulkes estimate = -474.25133376 Ry + estimated scf accuracy < 0.00070178 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.99E-07, avg # of iterations = 6.8 + + negative rho (up, down): 3.872E-03 0.000E+00 + + total cpu time spent up to now is 10406.2 secs + + total energy = -474.25078986 Ry + Harris-Foulkes estimate = -474.25155504 Ry + estimated scf accuracy < 0.00193747 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.99E-07, avg # of iterations = 4.8 + + negative rho (up, down): 3.871E-03 0.000E+00 + + total cpu time spent up to now is 10426.2 secs + + total energy = -474.25112454 Ry + Harris-Foulkes estimate = -474.25125315 Ry + estimated scf accuracy < 0.00036422 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.07E-07, avg # of iterations = 2.7 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 10442.8 secs + + total energy = -474.25117039 Ry + Harris-Foulkes estimate = -474.25123000 Ry + estimated scf accuracy < 0.00019984 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.14E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 10459.0 secs + + total energy = -474.25119610 Ry + Harris-Foulkes estimate = -474.25120980 Ry + estimated scf accuracy < 0.00003744 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.13E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.869E-03 0.000E+00 + + total cpu time spent up to now is 10476.2 secs + + total energy = -474.25120268 Ry + Harris-Foulkes estimate = -474.25120634 Ry + estimated scf accuracy < 0.00001039 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.90E-09, avg # of iterations = 2.7 + + negative rho (up, down): 3.869E-03 0.000E+00 + + total cpu time spent up to now is 10492.6 secs + + total energy = -474.25120450 Ry + Harris-Foulkes estimate = -474.25120475 Ry + estimated scf accuracy < 0.00000055 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.10E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.869E-03 0.000E+00 + + total cpu time spent up to now is 10511.8 secs + + total energy = -474.25120466 Ry + Harris-Foulkes estimate = -474.25120471 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.46E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.869E-03 0.000E+00 + + total cpu time spent up to now is 10529.9 secs + + total energy = -474.25120467 Ry + Harris-Foulkes estimate = -474.25120471 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.46E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.869E-03 0.000E+00 + + total cpu time spent up to now is 10546.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0236 -12.6752 -12.3431 -11.7864 -11.3688 -11.2806 -11.2326 -11.1864 + -10.8322 -10.7762 -10.7076 -10.7050 -10.5935 -10.5356 -10.2230 -10.0032 + -9.8846 -9.8274 -9.7701 -9.5993 -9.3718 -9.3585 -9.1947 -8.9403 + -8.2219 -8.0334 -8.0017 -7.9363 -7.8252 -7.7945 -7.7780 -7.7342 + -7.6992 -7.4384 -7.2175 -7.0297 -6.6931 -6.4863 -6.2848 -6.2589 + -6.2068 -6.0822 -5.8130 -5.3482 -5.3117 -5.1137 -5.0974 -5.0451 + -5.0151 -4.8572 -4.7778 -4.6867 -4.5377 -4.4772 -4.4351 -4.3657 + -4.3023 -4.2652 -4.1274 -4.0588 -3.9962 -3.8914 -3.8783 -3.8669 + -3.7067 -3.7018 -3.6743 -3.5978 -3.4703 -3.3248 -3.3185 -3.2313 + -3.1454 -3.0867 -3.0307 -2.9582 -2.8701 -2.7065 -2.5809 -2.4202 + -2.3244 -2.2522 -2.2115 -2.1919 -2.1376 -1.9710 -1.9535 -1.7547 + -1.4329 -1.3806 -0.8806 -0.8150 -0.4488 -0.4268 -0.2704 -0.1318 + 0.0601 0.1354 0.2194 0.3043 0.3387 0.4183 0.6287 0.7048 + 0.7913 0.8112 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8924 -12.5406 -12.2177 -11.9055 -11.6667 -11.4991 -11.2834 -11.2560 + -11.1303 -11.0001 -10.7290 -10.5586 -10.4157 -10.3329 -10.2076 -10.1066 + -9.8166 -9.6842 -9.6325 -9.5903 -9.5022 -9.4547 -9.3103 -8.4981 + -8.4386 -8.3732 -8.1985 -8.0848 -7.9590 -7.7336 -7.3665 -7.2847 + -7.2243 -7.1874 -7.0667 -6.6303 -6.5845 -6.4341 -5.8115 -5.7880 + -5.7774 -5.7641 -5.7082 -5.5194 -5.4024 -5.3527 -5.3123 -5.1798 + -5.0711 -5.0376 -4.9672 -4.8528 -4.7129 -4.6830 -4.5234 -4.4898 + -4.4298 -4.3497 -4.3094 -4.2725 -4.2628 -4.0108 -3.9930 -3.9302 + -3.8020 -3.7930 -3.6853 -3.5505 -3.5194 -3.4883 -3.4384 -3.4353 + -3.3483 -3.2886 -3.2576 -3.1785 -3.1152 -3.0348 -2.8346 -2.7721 + -2.6829 -2.4608 -2.3868 -2.3079 -2.2465 -2.1700 -1.9936 -1.8346 + -1.0327 -0.9349 -0.8247 -0.7243 -0.1449 -0.1006 -0.0049 0.0470 + 0.2742 0.3981 0.5098 0.5974 0.7889 0.8650 0.8853 0.9434 + 1.0357 1.0613 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5217 -12.4933 -12.1856 -12.0912 -11.8800 -11.8151 -11.3741 -11.3216 + -10.9791 -10.9030 -10.7669 -10.7655 -10.4972 -10.4735 -10.0785 -10.0482 + -9.8007 -9.7953 -9.6331 -9.5436 -9.4318 -9.3844 -9.1378 -9.0576 + -8.1747 -8.1515 -8.1101 -8.0327 -7.7683 -7.7393 -7.4982 -7.4804 + -6.6305 -6.5939 -6.5612 -6.4554 -6.3489 -6.2719 -5.8372 -5.7548 + -5.6488 -5.6445 -5.3538 -5.3235 -5.3107 -5.2704 -5.1198 -5.0934 + -5.0858 -5.0705 -4.9814 -4.9685 -4.9001 -4.8925 -4.7895 -4.7886 + -4.6488 -4.6165 -4.5577 -4.5403 -4.5189 -4.5126 -4.3025 -4.2053 + -4.1538 -4.1071 -3.8026 -3.7878 -3.6746 -3.6649 -3.4855 -3.4730 + -3.3583 -3.3519 -3.2717 -3.2061 -3.1654 -3.1301 -3.1204 -3.0839 + -3.0306 -2.9864 -2.3133 -2.2886 -1.9868 -1.9620 -1.9471 -1.6898 + -0.9852 -0.8481 -0.7626 -0.6613 -0.0263 0.0584 0.2754 0.3554 + 0.3665 0.4607 0.4656 0.5753 1.0052 1.0196 1.0598 1.0705 + 1.1538 1.1634 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9282 -12.8818 -11.9948 -11.9461 -11.4724 -11.4281 -11.1264 -11.0842 + -11.0711 -11.0674 -10.5965 -10.5245 -10.1604 -10.1283 -10.0573 -10.0524 + -10.0222 -10.0094 -9.9064 -9.8010 -9.7861 -9.6828 -8.5446 -8.5268 + -8.2582 -8.2169 -8.0033 -7.9821 -7.8422 -7.7853 -7.7767 -7.7309 + -7.7202 -7.6810 -7.1579 -7.0599 -6.6150 -6.5604 -6.2822 -6.2648 + -6.1663 -6.1643 -5.6854 -5.6570 -5.1428 -5.0966 -5.0749 -5.0144 + -4.9588 -4.8998 -4.7306 -4.6886 -4.5981 -4.5747 -4.3314 -4.3107 + -4.2369 -4.2185 -4.0171 -4.0090 -3.9513 -3.9025 -3.6807 -3.6619 + -3.6466 -3.6447 -3.5543 -3.4938 -3.4610 -3.4180 -3.3782 -3.3652 + -3.2397 -3.2017 -3.1828 -3.1583 -2.8877 -2.8460 -2.8097 -2.7768 + -2.3342 -2.2503 -2.2492 -2.1937 -2.1017 -1.9527 -1.9378 -1.7687 + -1.4100 -1.3881 -0.8776 -0.8231 -0.4064 -0.3450 -0.0422 -0.0026 + 0.2660 0.2956 0.4065 0.4689 0.5028 0.5206 0.6176 0.6835 + 0.8218 0.8373 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7964 -12.7503 -11.8854 -11.8293 -11.7748 -11.7455 -11.3615 -11.3193 + -10.9663 -10.9279 -10.6860 -10.6368 -10.4726 -10.4100 -9.9573 -9.9369 + -9.9105 -9.8871 -9.6923 -9.6117 -9.5393 -9.4385 -8.9899 -8.9512 + -8.2876 -8.2575 -8.1188 -8.0875 -7.8613 -7.7919 -7.4472 -7.3905 + -7.2315 -7.2151 -6.9094 -6.7794 -6.5709 -6.4732 -5.8698 -5.8533 + -5.7185 -5.7119 -5.6858 -5.6724 -5.4355 -5.4036 -5.2196 -5.1305 + -5.0539 -5.0399 -4.8487 -4.8325 -4.7067 -4.6504 -4.4525 -4.4171 + -4.3672 -4.3544 -4.2259 -4.2112 -4.0089 -3.9926 -3.9683 -3.9494 + -3.8025 -3.7729 -3.7459 -3.7239 -3.5616 -3.5423 -3.4872 -3.4650 + -3.2967 -3.2568 -3.1776 -3.1449 -3.1148 -3.1132 -2.9629 -2.8810 + -2.7617 -2.7035 -2.6000 -2.4525 -2.2434 -2.1594 -1.9672 -1.8218 + -1.0029 -0.9418 -0.8072 -0.7410 -0.0785 -0.0172 0.3456 0.3865 + 0.5436 0.5665 0.7319 0.7405 0.8036 0.8420 0.8738 0.9112 + 1.1443 1.1517 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4280 -12.3938 -12.3811 -12.3419 -11.5040 -11.4871 -11.4440 -11.4321 + -11.0774 -11.0445 -11.0203 -10.9952 -10.2078 -10.1892 -10.1547 -10.1170 + -9.6194 -9.5968 -9.5757 -9.5456 -9.4419 -9.4138 -9.3399 -9.3384 + -8.1451 -8.1067 -8.0811 -7.9997 -7.7134 -7.6725 -7.5196 -7.5170 + -6.7191 -6.6524 -6.6376 -6.6070 -6.1519 -6.1352 -5.9827 -5.9589 + -5.5686 -5.5633 -5.4414 -5.4354 -5.3263 -5.2941 -5.1533 -5.1346 + -5.0867 -5.0494 -4.8079 -4.7980 -4.7569 -4.7164 -4.6804 -4.6770 + -4.6723 -4.6315 -4.6201 -4.6070 -4.3847 -4.3761 -4.3170 -4.2504 + -4.0696 -4.0677 -4.0181 -3.9909 -3.6089 -3.5965 -3.4799 -3.4669 + -3.4659 -3.4454 -3.2753 -3.2246 -3.1597 -3.1466 -3.1090 -3.0200 + -2.9806 -2.8961 -2.7631 -2.7173 -1.9793 -1.9496 -1.9238 -1.6765 + -0.9954 -0.8532 -0.7566 -0.6633 0.3809 0.4489 0.4958 0.5309 + 0.6083 0.6741 0.7113 0.7549 0.9629 1.0364 1.0380 1.1100 + 1.1135 1.1565 + + the Fermi energy is -1.5539 ev + +! total energy = -474.25120467 Ry + Harris-Foulkes estimate = -474.25120470 Ry + estimated scf accuracy < 0.00000002 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2966.19054848 Ry + hartree contribution = 1514.94303646 Ry + xc contribution = -255.47036055 Ry + ewald contribution = 1232.46670861 Ry + smearing contrib. (-TS) = -0.00004071 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 3.869E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00278752 -0.02326454 0.00777210 + atom 2 type 2 force = -0.00278743 0.02326453 0.00777212 + atom 3 type 2 force = 0.00254276 -0.02364324 0.00828723 + atom 4 type 2 force = 0.00254282 0.02364317 0.00828718 + atom 5 type 2 force = 0.00199396 -0.02344509 0.00815358 + atom 6 type 2 force = 0.00199388 0.02344514 0.00815363 + atom 7 type 2 force = -0.00218265 -0.02336720 0.00809666 + atom 8 type 2 force = -0.00218277 0.02336724 0.00809672 + atom 9 type 2 force = 0.00114121 -0.02364597 0.00837740 + atom 10 type 2 force = 0.00114125 0.02364600 0.00837742 + atom 11 type 2 force = -0.00099901 -0.02375566 0.00848267 + atom 12 type 2 force = -0.00099904 0.02375564 0.00848267 + atom 13 type 2 force = -0.00223154 -0.02354113 0.00812862 + atom 14 type 2 force = -0.00223145 0.02354110 0.00812863 + atom 15 type 2 force = 0.00223239 -0.02327878 0.00792906 + atom 16 type 2 force = 0.00223233 0.02327877 0.00792908 + atom 17 type 1 force = 0.00809734 -0.00000020 -0.00465120 + atom 18 type 1 force = -0.00839020 0.00000033 -0.00303619 + atom 19 type 1 force = 0.00413671 0.00000014 -0.00245537 + atom 20 type 1 force = -0.00533523 -0.00000025 -0.00447367 + atom 21 type 1 force = 0.00750199 0.00000014 -0.00368319 + atom 22 type 1 force = -0.00634587 0.00000007 -0.00458737 + atom 23 type 1 force = 0.00575451 -0.00000030 -0.00528923 + atom 24 type 1 force = -0.00408637 -0.00000017 -0.00308185 + atom 25 type 1 force = -0.00723027 -0.00000103 -0.03980025 + atom 26 type 1 force = 0.00286438 0.00000200 -0.01939752 + atom 27 type 1 force = 0.00690887 -0.00000059 -0.03450780 + atom 28 type 1 force = 0.00041756 -0.00000066 -0.01169667 + atom 29 type 1 force = 0.00286350 0.00000059 -0.03415584 + atom 30 type 1 force = -0.00152611 -0.00000021 -0.01821972 + atom 31 type 1 force = -0.00754137 0.00000269 -0.03864684 + atom 32 type 1 force = -0.00023085 -0.00000066 -0.00512543 + atom 33 type 1 force = -0.00447230 0.01101118 0.01479417 + atom 34 type 1 force = -0.00257612 -0.00856894 0.02194214 + atom 35 type 1 force = -0.00005136 0.01057281 0.02358065 + atom 36 type 1 force = -0.00005292 -0.01057444 0.02358587 + atom 37 type 1 force = -0.00147586 0.00856080 0.02322053 + atom 38 type 1 force = -0.00147227 -0.00855979 0.02322249 + atom 39 type 1 force = -0.00257745 0.00857028 0.02194014 + atom 40 type 1 force = -0.00447642 -0.01101480 0.01479688 + atom 41 type 1 force = -0.03185601 -0.00651322 0.02446791 + atom 42 type 1 force = -0.03011392 0.00905938 0.01803013 + atom 43 type 1 force = 0.03037292 -0.00058986 0.01507778 + atom 44 type 1 force = 0.03036895 0.00058789 0.01508026 + atom 45 type 1 force = 0.02856361 0.00603071 0.01430079 + atom 46 type 1 force = 0.02855913 -0.00603183 0.01429892 + atom 47 type 1 force = -0.03011042 -0.00905858 0.01802981 + atom 48 type 1 force = -0.03185258 0.00651070 0.02446869 + atom 49 type 1 force = 0.01297628 0.00000063 -0.02285955 + atom 50 type 1 force = -0.01613466 -0.00000033 -0.02705561 + atom 51 type 1 force = -0.01321799 0.00000087 -0.03449130 + atom 52 type 1 force = 0.01731583 0.00000023 -0.01504130 + atom 53 type 1 force = 0.00381437 -0.00000021 -0.02696563 + atom 54 type 1 force = -0.00061879 0.00000107 -0.02965033 + atom 55 type 1 force = -0.02056754 0.00000246 -0.02130315 + atom 56 type 1 force = 0.04237769 0.00000110 -0.03111693 + + Total force = 0.153615 Total SCF correction = 0.000273 + + number of scf cycles = 38 + number of bfgs steps = 36 + + energy old = -474.2489642913 Ry + energy new = -474.2512046741 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.0799248317 bohr + new conv_thr = 0.0000000448 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.625615730 0.374340027 0.172541033 +Si 0.124421277 0.125064943 0.171909002 +Si 0.376073080 0.123848931 0.175873176 +Si 0.376073500 0.376151267 0.175872563 +Si 0.874647474 0.123865581 0.176402792 +Si 0.874647513 0.376134265 0.176402616 +Si 0.124421914 0.374934835 0.171909146 +Si 0.625615839 0.125660247 0.172540583 +Si 0.748474292 0.382096266 0.266015985 +Si 0.250237546 0.128336162 0.264460837 +Si 0.500173111 0.131134388 0.267471825 +Si 0.500173746 0.368866422 0.267471391 +Si -0.000202275 0.115721854 0.266894066 +Si -0.000201269 0.384277217 0.266893973 +Si 0.250237595 0.371663222 0.264460711 +Si 0.748473791 0.117903960 0.266015542 +Si 0.030312032 -0.000000516 0.371584709 +Si 0.193423531 -0.000000141 0.326725058 +Si 0.059841848 0.249999250 0.318897754 +Si 0.208289545 0.249999514 0.359164547 +Si 0.560822273 0.000000573 0.321833678 +Si 0.713769723 0.000000018 0.370258543 +Si 0.536305686 0.249999808 0.368790426 +Si 0.679753268 0.249999930 0.319083627 + + + + Writing output data file si.save + Check: negative starting charge= -0.004322 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004322 + + negative rho (up, down): 3.872E-03 0.000E+00 + + total cpu time spent up to now is 10552.1 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + negative rho (up, down): 3.862E-03 0.000E+00 + + total cpu time spent up to now is 10581.6 secs + + total energy = -474.25255469 Ry + Harris-Foulkes estimate = -474.25294706 Ry + estimated scf accuracy < 0.00067054 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.81E-07, avg # of iterations = 6.8 + + negative rho (up, down): 3.861E-03 0.000E+00 + + total cpu time spent up to now is 10604.3 secs + + total energy = -474.25247305 Ry + Harris-Foulkes estimate = -474.25315932 Ry + estimated scf accuracy < 0.00169721 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.81E-07, avg # of iterations = 3.3 + + negative rho (up, down): 3.860E-03 0.000E+00 + + total cpu time spent up to now is 10622.9 secs + + total energy = -474.25278097 Ry + Harris-Foulkes estimate = -474.25284629 Ry + estimated scf accuracy < 0.00015401 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.75E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.859E-03 0.000E+00 + + total cpu time spent up to now is 10641.1 secs + + total energy = -474.25279522 Ry + Harris-Foulkes estimate = -474.25285220 Ry + estimated scf accuracy < 0.00019703 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.75E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.859E-03 0.000E+00 + + total cpu time spent up to now is 10656.8 secs + + total energy = -474.25281949 Ry + Harris-Foulkes estimate = -474.25283089 Ry + estimated scf accuracy < 0.00003386 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.92E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.858E-03 0.000E+00 + + total cpu time spent up to now is 10673.9 secs + + total energy = -474.25282496 Ry + Harris-Foulkes estimate = -474.25282809 Ry + estimated scf accuracy < 0.00000941 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.35E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.858E-03 0.000E+00 + + total cpu time spent up to now is 10689.9 secs + + total energy = -474.25282643 Ry + Harris-Foulkes estimate = -474.25282680 Ry + estimated scf accuracy < 0.00000091 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.16E-10, avg # of iterations = 3.3 + + negative rho (up, down): 3.858E-03 0.000E+00 + + total cpu time spent up to now is 10708.3 secs + + total energy = -474.25282660 Ry + Harris-Foulkes estimate = -474.25282674 Ry + estimated scf accuracy < 0.00000041 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.34E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.858E-03 0.000E+00 + + total cpu time spent up to now is 10724.5 secs + + total energy = -474.25282666 Ry + Harris-Foulkes estimate = -474.25282670 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.15E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.858E-03 0.000E+00 + + total cpu time spent up to now is 10741.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0204 -12.6712 -12.3413 -11.7812 -11.3678 -11.2801 -11.2274 -11.1899 + -10.8398 -10.7686 -10.7106 -10.7063 -10.5944 -10.5465 -10.2287 -10.0043 + -9.8727 -9.8126 -9.7536 -9.6037 -9.3669 -9.3604 -9.1942 -8.9453 + -8.2285 -8.0346 -7.9998 -7.9339 -7.8300 -7.7963 -7.7882 -7.7505 + -7.7052 -7.4291 -7.2227 -7.0258 -6.6944 -6.4889 -6.2888 -6.2605 + -6.2080 -6.0839 -5.8116 -5.3426 -5.3115 -5.1172 -5.0927 -5.0295 + -5.0168 -4.8490 -4.7770 -4.6752 -4.5430 -4.4785 -4.4350 -4.3666 + -4.3051 -4.2708 -4.1258 -4.0597 -4.0008 -3.8971 -3.8768 -3.8658 + -3.7071 -3.7034 -3.6771 -3.6079 -3.4579 -3.3261 -3.3180 -3.2373 + -3.1366 -3.0888 -3.0131 -2.9541 -2.8731 -2.7002 -2.5819 -2.4138 + -2.3242 -2.2482 -2.2087 -2.2028 -2.1204 -2.0092 -1.9651 -1.7866 + -1.4321 -1.3741 -0.8821 -0.8134 -0.4405 -0.4236 -0.2526 -0.1392 + 0.0573 0.1286 0.2158 0.2970 0.3313 0.4009 0.6145 0.6928 + 0.7834 0.8119 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8892 -12.5364 -12.2159 -11.9021 -11.6621 -11.4958 -11.2821 -11.2549 + -11.1315 -10.9987 -10.7369 -10.5596 -10.4265 -10.3358 -10.2052 -10.1131 + -9.8112 -9.6837 -9.6217 -9.5900 -9.4969 -9.4414 -9.3185 -8.5062 + -8.4361 -8.3782 -8.2009 -8.0913 -7.9575 -7.7123 -7.3624 -7.2878 + -7.2248 -7.1902 -7.0791 -6.6362 -6.5873 -6.4382 -5.8149 -5.7882 + -5.7809 -5.7628 -5.7083 -5.5124 -5.4044 -5.3527 -5.3011 -5.1835 + -5.0690 -5.0390 -4.9707 -4.8488 -4.7123 -4.6851 -4.5248 -4.4932 + -4.4305 -4.3486 -4.3057 -4.2753 -4.2699 -4.0122 -4.0027 -3.9300 + -3.7987 -3.7892 -3.6821 -3.5521 -3.5020 -3.4895 -3.4439 -3.4405 + -3.3489 -3.2936 -3.2617 -3.1673 -3.1181 -3.0310 -2.8301 -2.7723 + -2.6888 -2.4850 -2.3806 -2.3082 -2.2419 -2.1660 -1.9821 -1.8714 + -1.0127 -0.9151 -0.8270 -0.7347 -0.1575 -0.0994 0.0089 0.0474 + 0.2605 0.3937 0.5044 0.5928 0.7835 0.8562 0.8905 0.9460 + 1.0338 1.0682 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5143 -12.4940 -12.1758 -12.0934 -11.8796 -11.8123 -11.3669 -11.3210 + -10.9752 -10.9052 -10.7685 -10.7653 -10.5071 -10.4774 -10.0923 -10.0510 + -9.8115 -9.7998 -9.6277 -9.5242 -9.4272 -9.3731 -9.1492 -9.0629 + -8.1766 -8.1431 -8.1074 -8.0114 -7.7660 -7.7416 -7.5037 -7.4812 + -6.6309 -6.5973 -6.5542 -6.4681 -6.3524 -6.2576 -5.8348 -5.7654 + -5.6552 -5.6498 -5.3591 -5.3275 -5.3063 -5.2698 -5.1156 -5.0943 + -5.0853 -5.0749 -4.9872 -4.9751 -4.9002 -4.8847 -4.7942 -4.7916 + -4.6428 -4.6219 -4.5511 -4.5413 -4.5205 -4.5183 -4.3025 -4.2055 + -4.1556 -4.1082 -3.8104 -3.7907 -3.6841 -3.6815 -3.4835 -3.4688 + -3.3529 -3.3481 -3.2738 -3.2005 -3.1773 -3.1188 -3.1108 -3.0921 + -3.0275 -2.9850 -2.3101 -2.2885 -1.9700 -1.9541 -1.9365 -1.7395 + -0.9614 -0.8188 -0.7613 -0.6834 -0.0394 0.0433 0.2694 0.3560 + 0.3662 0.4694 0.4835 0.5909 0.9975 1.0077 1.0632 1.0766 + 1.1501 1.1596 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9228 -12.8810 -11.9898 -11.9416 -11.4739 -11.4316 -11.1178 -11.0865 + -11.0715 -11.0665 -10.6016 -10.5369 -10.1601 -10.1263 -10.0562 -10.0491 + -10.0271 -10.0128 -9.9100 -9.7839 -9.7762 -9.6693 -8.5435 -8.5295 + -8.2631 -8.2208 -8.0055 -7.9893 -7.8356 -7.7906 -7.7628 -7.7453 + -7.7286 -7.6985 -7.1504 -7.0604 -6.6129 -6.5661 -6.2863 -6.2653 + -6.1688 -6.1652 -5.6917 -5.6439 -5.1456 -5.0882 -5.0663 -5.0163 + -4.9542 -4.9062 -4.7248 -4.6756 -4.5986 -4.5780 -4.3355 -4.3071 + -4.2352 -4.2266 -4.0213 -4.0119 -3.9480 -3.8974 -3.6832 -3.6659 + -3.6569 -3.6394 -3.5564 -3.4997 -3.4554 -3.4212 -3.3771 -3.3592 + -3.2335 -3.2029 -3.1792 -3.1576 -2.8857 -2.8486 -2.8127 -2.7567 + -2.3277 -2.2559 -2.2447 -2.1986 -2.0859 -1.9897 -1.9458 -1.8039 + -1.4039 -1.3863 -0.8808 -0.8203 -0.4088 -0.3283 -0.0336 -0.0101 + 0.2620 0.2860 0.4038 0.4598 0.5002 0.5253 0.6108 0.6729 + 0.8003 0.8356 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7909 -12.7494 -11.8782 -11.8251 -11.7710 -11.7457 -11.3631 -11.3231 + -10.9645 -10.9213 -10.6858 -10.6430 -10.4779 -10.4195 -9.9592 -9.9407 + -9.9171 -9.8838 -9.6888 -9.6106 -9.5277 -9.4175 -8.9942 -8.9589 + -8.2891 -8.2629 -8.1220 -8.0931 -7.8556 -7.7735 -7.4470 -7.3989 + -7.2324 -7.2141 -6.9118 -6.7928 -6.5665 -6.4817 -5.8748 -5.8515 + -5.7217 -5.7172 -5.6862 -5.6596 -5.4376 -5.3988 -5.2123 -5.1408 + -5.0565 -5.0411 -4.8397 -4.8318 -4.7069 -4.6553 -4.4526 -4.4135 + -4.3708 -4.3512 -4.2317 -4.2166 -4.0055 -3.9922 -3.9656 -3.9473 + -3.8058 -3.7773 -3.7435 -3.7250 -3.5626 -3.5360 -3.4828 -3.4672 + -3.2995 -3.2611 -3.1735 -3.1470 -3.1220 -3.1149 -2.9628 -2.8765 + -2.7524 -2.7028 -2.6046 -2.4746 -2.2350 -2.1551 -1.9546 -1.8598 + -0.9827 -0.9214 -0.8114 -0.7515 -0.0815 -0.0004 0.3334 0.3773 + 0.5238 0.5517 0.7291 0.7368 0.8005 0.8472 0.8766 0.9095 + 1.1395 1.1558 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4179 -12.3922 -12.3762 -12.3458 -11.4975 -11.4883 -11.4348 -11.4279 + -11.0763 -11.0488 -11.0222 -11.0023 -10.2171 -10.1894 -10.1583 -10.1243 + -9.6210 -9.6035 -9.5844 -9.5432 -9.4415 -9.3999 -9.3399 -9.3303 + -8.1459 -8.0994 -8.0718 -7.9844 -7.7157 -7.6778 -7.5230 -7.5149 + -6.7208 -6.6583 -6.6266 -6.6150 -6.1450 -6.1433 -5.9770 -5.9637 + -5.5725 -5.5695 -5.4452 -5.4419 -5.3312 -5.2962 -5.1499 -5.1362 + -5.0891 -5.0574 -4.8035 -4.8012 -4.7492 -4.7195 -4.6823 -4.6755 + -4.6618 -4.6324 -4.6217 -4.6095 -4.3870 -4.3790 -4.3172 -4.2447 + -4.0718 -4.0716 -4.0184 -3.9937 -3.6243 -3.6101 -3.4890 -3.4756 + -3.4730 -3.4381 -3.2733 -3.2107 -3.1605 -3.1378 -3.1096 -3.0231 + -2.9753 -2.9053 -2.7623 -2.6997 -1.9622 -1.9415 -1.9144 -1.7264 + -0.9721 -0.8247 -0.7554 -0.6864 0.3740 0.4461 0.4831 0.5455 + 0.6056 0.6935 0.7023 0.7389 0.9635 1.0258 1.0441 1.1122 + 1.1162 1.1607 + + the Fermi energy is -1.5779 ev + +! total energy = -474.25282667 Ry + Harris-Foulkes estimate = -474.25282669 Ry + estimated scf accuracy < 0.00000002 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2965.37981556 Ry + hartree contribution = 1514.52822524 Ry + xc contribution = -255.45692820 Ry + ewald contribution = 1232.05570040 Ry + smearing contrib. (-TS) = -0.00000855 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 3.858E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00278936 -0.02327154 0.00783930 + atom 2 type 2 force = -0.00278927 0.02327154 0.00783935 + atom 3 type 2 force = 0.00242793 -0.02365013 0.00833017 + atom 4 type 2 force = 0.00242796 0.02365008 0.00833013 + atom 5 type 2 force = 0.00195838 -0.02343578 0.00815047 + atom 6 type 2 force = 0.00195833 0.02343581 0.00815051 + atom 7 type 2 force = -0.00209487 -0.02334010 0.00806262 + atom 8 type 2 force = -0.00209498 0.02334012 0.00806271 + atom 9 type 2 force = 0.00107861 -0.02364482 0.00833794 + atom 10 type 2 force = 0.00107862 0.02364485 0.00833796 + atom 11 type 2 force = -0.00095733 -0.02372871 0.00845927 + atom 12 type 2 force = -0.00095736 0.02372868 0.00845927 + atom 13 type 2 force = -0.00210133 -0.02355696 0.00818348 + atom 14 type 2 force = -0.00210129 0.02355697 0.00818345 + atom 15 type 2 force = 0.00220164 -0.02328281 0.00790013 + atom 16 type 2 force = 0.00220162 0.02328280 0.00790014 + atom 17 type 1 force = 0.00790586 -0.00000020 -0.00465653 + atom 18 type 1 force = -0.00800362 0.00000030 -0.00288082 + atom 19 type 1 force = 0.00384611 0.00000007 -0.00245768 + atom 20 type 1 force = -0.00515344 -0.00000029 -0.00430362 + atom 21 type 1 force = 0.00716675 0.00000007 -0.00350970 + atom 22 type 1 force = -0.00623599 -0.00000000 -0.00480786 + atom 23 type 1 force = 0.00554449 -0.00000026 -0.00520112 + atom 24 type 1 force = -0.00390620 -0.00000018 -0.00314860 + atom 25 type 1 force = -0.00724419 -0.00000126 -0.04035367 + atom 26 type 1 force = 0.00305730 0.00000173 -0.01793662 + atom 27 type 1 force = 0.00671080 -0.00000045 -0.03505265 + atom 28 type 1 force = 0.00119585 -0.00000028 -0.01136402 + atom 29 type 1 force = 0.00372136 0.00000003 -0.03325399 + atom 30 type 1 force = -0.00242668 -0.00000024 -0.01822740 + atom 31 type 1 force = -0.00766865 0.00000207 -0.03768760 + atom 32 type 1 force = -0.00058634 -0.00000057 -0.00537273 + atom 33 type 1 force = -0.00623041 0.01014856 0.01577867 + atom 34 type 1 force = -0.00215258 -0.00759034 0.02358189 + atom 35 type 1 force = -0.00078916 0.01035555 0.02273634 + atom 36 type 1 force = -0.00079068 -0.01035718 0.02274084 + atom 37 type 1 force = 0.00017131 0.00961073 0.02275384 + atom 38 type 1 force = 0.00017441 -0.00960973 0.02275629 + atom 39 type 1 force = -0.00215373 0.00759167 0.02357957 + atom 40 type 1 force = -0.00623448 -0.01015109 0.01578099 + atom 41 type 1 force = -0.03237434 -0.00537833 0.02312735 + atom 42 type 1 force = -0.02939955 0.00818831 0.01718326 + atom 43 type 1 force = 0.03097501 0.00065492 0.01068874 + atom 44 type 1 force = 0.03097163 -0.00065676 0.01069143 + atom 45 type 1 force = 0.02862994 0.00787766 0.01188306 + atom 46 type 1 force = 0.02862506 -0.00787844 0.01188119 + atom 47 type 1 force = -0.02939656 -0.00818722 0.01718341 + atom 48 type 1 force = -0.03237172 0.00537641 0.02312928 + atom 49 type 1 force = 0.01830817 0.00000060 -0.02106801 + atom 50 type 1 force = -0.02051864 -0.00000113 -0.02359072 + atom 51 type 1 force = -0.01022343 0.00000066 -0.03183573 + atom 52 type 1 force = 0.01261739 0.00000080 -0.01779515 + atom 53 type 1 force = 0.00748253 -0.00000092 -0.02192844 + atom 54 type 1 force = -0.00414970 0.00000113 -0.02830555 + atom 55 type 1 force = -0.01905308 0.00000279 -0.01891392 + atom 56 type 1 force = 0.04051192 0.00000078 -0.03235088 + + Total force = 0.149911 Total SCF correction = 0.000165 + + number of scf cycles = 39 + number of bfgs steps = 37 + + energy old = -474.2512046741 Ry + energy new = -474.2528266729 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.0499117660 bohr + new conv_thr = 0.0000000324 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.625510188 0.374411004 0.172482689 +Si 0.124241266 0.125063021 0.171972728 +Si 0.376047364 0.124022974 0.175944368 +Si 0.376047662 0.375977263 0.175943873 +Si 0.874478675 0.124117382 0.176319862 +Si 0.874478743 0.375882460 0.176319684 +Si 0.124241858 0.374936708 0.171972734 +Si 0.625510157 0.125589210 0.172482329 +Si 0.748948776 0.381927436 0.266252793 +Si 0.250203354 0.128991948 0.264662898 +Si 0.500102276 0.131059087 0.267644031 +Si 0.500102807 0.368941716 0.267643746 +Si -0.000477334 0.115844514 0.266869401 +Si -0.000476393 0.384154523 0.266869439 +Si 0.250203525 0.371007516 0.264662896 +Si 0.748948494 0.118072693 0.266252229 +Si 0.029663931 -0.000000495 0.370841732 +Si 0.193630478 -0.000000042 0.325786738 +Si 0.060116621 0.249999242 0.318748550 +Si 0.208970673 0.249999490 0.360730130 +Si 0.560561182 0.000000609 0.321329786 +Si 0.714116478 0.000000094 0.369660329 +Si 0.536033537 0.249999836 0.368788585 +Si 0.680399571 0.249999909 0.319707874 + + + + Writing output data file si.save + Check: negative starting charge= -0.004322 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004314 + + negative rho (up, down): 3.851E-03 0.000E+00 + + total cpu time spent up to now is 10746.8 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 4.3 + + negative rho (up, down): 3.847E-03 0.000E+00 + + total cpu time spent up to now is 10773.6 secs + + total energy = -474.25353174 Ry + Harris-Foulkes estimate = -474.25369116 Ry + estimated scf accuracy < 0.00027853 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.58E-07, avg # of iterations = 3.8 + + negative rho (up, down): 3.847E-03 0.000E+00 + + total cpu time spent up to now is 10793.9 secs + + total energy = -474.25351619 Ry + Harris-Foulkes estimate = -474.25376230 Ry + estimated scf accuracy < 0.00058270 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.58E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.847E-03 0.000E+00 + + total cpu time spent up to now is 10812.2 secs + + total energy = -474.25362598 Ry + Harris-Foulkes estimate = -474.25364773 Ry + estimated scf accuracy < 0.00004863 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.76E-08, avg # of iterations = 3.3 + + negative rho (up, down): 3.846E-03 0.000E+00 + + total cpu time spent up to now is 10830.9 secs + + total energy = -474.25362705 Ry + Harris-Foulkes estimate = -474.25365465 Ry + estimated scf accuracy < 0.00010316 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.76E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.846E-03 0.000E+00 + + total cpu time spent up to now is 10847.4 secs + + total energy = -474.25364023 Ry + Harris-Foulkes estimate = -474.25364308 Ry + estimated scf accuracy < 0.00000811 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.61E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.846E-03 0.000E+00 + + total cpu time spent up to now is 10865.2 secs + + total energy = -474.25364163 Ry + Harris-Foulkes estimate = -474.25364240 Ry + estimated scf accuracy < 0.00000204 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.16E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.846E-03 0.000E+00 + + total cpu time spent up to now is 10881.8 secs + + total energy = -474.25364195 Ry + Harris-Foulkes estimate = -474.25364213 Ry + estimated scf accuracy < 0.00000054 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.07E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.846E-03 0.000E+00 + + total cpu time spent up to now is 10899.2 secs + + total energy = -474.25364203 Ry + Harris-Foulkes estimate = -474.25364208 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.22E-11, avg # of iterations = 2.5 + + negative rho (up, down): 3.846E-03 0.000E+00 + + total cpu time spent up to now is 10915.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0176 -12.6665 -12.3419 -11.7769 -11.3658 -11.2789 -11.2237 -11.1946 + -10.8452 -10.7611 -10.7128 -10.7067 -10.5977 -10.5522 -10.2318 -9.9933 + -9.8660 -9.8070 -9.7454 -9.6086 -9.3645 -9.3614 -9.1949 -8.9481 + -8.2341 -8.0352 -7.9998 -7.9321 -7.8321 -7.7970 -7.7919 -7.7607 + -7.7130 -7.4238 -7.2271 -7.0229 -6.6958 -6.4903 -6.2893 -6.2624 + -6.2092 -6.0849 -5.8103 -5.3393 -5.3108 -5.1175 -5.0908 -5.0228 + -5.0180 -4.8459 -4.7738 -4.6683 -4.5474 -4.4799 -4.4350 -4.3671 + -4.3062 -4.2745 -4.1250 -4.0585 -4.0046 -3.8992 -3.8762 -3.8628 + -3.7096 -3.7058 -3.6773 -3.6121 -3.4539 -3.3251 -3.3166 -3.2404 + -3.1328 -3.0899 -3.0042 -2.9526 -2.8777 -2.6970 -2.5827 -2.4072 + -2.3239 -2.2431 -2.2104 -2.2029 -2.1072 -2.0309 -1.9749 -1.8053 + -1.4323 -1.3699 -0.8817 -0.8161 -0.4327 -0.4220 -0.2451 -0.1443 + 0.0557 0.1259 0.2156 0.2922 0.3267 0.3859 0.6078 0.6842 + 0.7813 0.8092 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8863 -12.5315 -12.2164 -11.8990 -11.6585 -11.4914 -11.2830 -11.2530 + -11.1340 -10.9974 -10.7425 -10.5588 -10.4324 -10.3383 -10.2056 -10.1166 + -9.8046 -9.6816 -9.6137 -9.5893 -9.4974 -9.4327 -9.3241 -8.5117 + -8.4341 -8.3808 -8.2037 -8.0971 -7.9566 -7.6989 -7.3591 -7.2894 + -7.2253 -7.1926 -7.0876 -6.6382 -6.5921 -6.4405 -5.8161 -5.7885 + -5.7819 -5.7625 -5.7085 -5.5082 -5.4051 -5.3535 -5.2960 -5.1857 + -5.0682 -5.0377 -4.9736 -4.8454 -4.7120 -4.6865 -4.5243 -4.4961 + -4.4313 -4.3483 -4.3051 -4.2748 -4.2722 -4.0132 -4.0095 -3.9303 + -3.7979 -3.7874 -3.6805 -3.5534 -3.4985 -3.4874 -3.4476 -3.4408 + -3.3500 -3.2964 -3.2643 -3.1620 -3.1194 -3.0287 -2.8281 -2.7710 + -2.6939 -2.4999 -2.3745 -2.3079 -2.2391 -2.1602 -1.9752 -1.8902 + -1.0014 -0.9098 -0.8262 -0.7398 -0.1654 -0.0940 0.0111 0.0500 + 0.2523 0.3915 0.5011 0.5881 0.7811 0.8521 0.8922 0.9479 + 1.0339 1.0703 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5100 -12.4924 -12.1669 -12.0931 -11.8761 -11.8174 -11.3622 -11.3189 + -10.9710 -10.9058 -10.7694 -10.7689 -10.5129 -10.4818 -10.0992 -10.0529 + -9.8172 -9.8009 -9.6232 -9.5145 -9.4233 -9.3668 -9.1534 -9.0702 + -8.1760 -8.1389 -8.1053 -7.9992 -7.7620 -7.7438 -7.5095 -7.4812 + -6.6293 -6.6011 -6.5511 -6.4771 -6.3517 -6.2527 -5.8328 -5.7723 + -5.6604 -5.6517 -5.3585 -5.3264 -5.3053 -5.2728 -5.1126 -5.0949 + -5.0848 -5.0783 -4.9911 -4.9784 -4.9002 -4.8793 -4.7963 -4.7952 + -4.6406 -4.6269 -4.5481 -4.5421 -4.5224 -4.5209 -4.2978 -4.2098 + -4.1558 -4.1091 -3.8144 -3.7927 -3.6932 -3.6879 -3.4833 -3.4653 + -3.3526 -3.3475 -3.2725 -3.2009 -3.1862 -3.1126 -3.1064 -3.0924 + -3.0277 -2.9824 -2.3060 -2.2889 -1.9675 -1.9414 -1.9199 -1.7700 + -0.9447 -0.8137 -0.7607 -0.6943 -0.0474 0.0344 0.2693 0.3523 + 0.3751 0.4744 0.4898 0.5950 0.9927 1.0002 1.0684 1.0770 + 1.1456 1.1567 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9173 -12.8808 -11.9834 -11.9417 -11.4738 -11.4346 -11.1107 -11.0870 + -11.0731 -11.0667 -10.6047 -10.5438 -10.1569 -10.1266 -10.0558 -10.0407 + -10.0306 -10.0192 -9.9024 -9.7799 -9.7691 -9.6657 -8.5436 -8.5315 + -8.2636 -8.2251 -8.0088 -7.9926 -7.8302 -7.7923 -7.7675 -7.7444 + -7.7364 -7.7084 -7.1472 -7.0600 -6.6146 -6.5669 -6.2867 -6.2670 + -6.1698 -6.1667 -5.6927 -5.6397 -5.1450 -5.0868 -5.0595 -5.0169 + -4.9507 -4.9100 -4.7197 -4.6696 -4.5988 -4.5807 -4.3374 -4.3077 + -4.2363 -4.2299 -4.0238 -4.0142 -3.9423 -3.8949 -3.6843 -3.6669 + -3.6633 -3.6381 -3.5542 -3.5044 -3.4530 -3.4229 -3.3767 -3.3565 + -3.2334 -3.2031 -3.1773 -3.1560 -2.8846 -2.8531 -2.8113 -2.7468 + -2.3220 -2.2586 -2.2396 -2.2004 -2.0729 -2.0105 -1.9527 -1.8250 + -1.4024 -1.3835 -0.8814 -0.8223 -0.4067 -0.3228 -0.0313 -0.0118 + 0.2613 0.2792 0.4065 0.4508 0.4990 0.5281 0.6065 0.6631 + 0.7913 0.8310 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7854 -12.7492 -11.8682 -11.8244 -11.7693 -11.7475 -11.3631 -11.3262 + -10.9594 -10.9198 -10.6846 -10.6499 -10.4814 -10.4250 -9.9592 -9.9399 + -9.9215 -9.8832 -9.6850 -9.6110 -9.5162 -9.4083 -8.9976 -8.9639 + -8.2900 -8.2656 -8.1240 -8.0989 -7.8502 -7.7661 -7.4440 -7.4048 + -7.2325 -7.2144 -6.9122 -6.8021 -6.5665 -6.4857 -5.8762 -5.8518 + -5.7223 -5.7180 -5.6876 -5.6556 -5.4375 -5.3980 -5.2047 -5.1475 + -5.0581 -5.0433 -4.8355 -4.8290 -4.7052 -4.6585 -4.4502 -4.4133 + -4.3724 -4.3517 -4.2337 -4.2189 -4.0040 -3.9917 -3.9678 -3.9480 + -3.8067 -3.7803 -3.7410 -3.7277 -3.5652 -3.5332 -3.4785 -3.4688 + -3.2985 -3.2662 -3.1716 -3.1466 -3.1275 -3.1163 -2.9607 -2.8747 + -2.7503 -2.6983 -2.6082 -2.4879 -2.2281 -2.1502 -1.9453 -1.8803 + -0.9699 -0.9171 -0.8118 -0.7569 -0.0794 0.0050 0.3276 0.3731 + 0.5139 0.5420 0.7253 0.7362 0.8004 0.8480 0.8800 0.9054 + 1.1383 1.1602 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4085 -12.3894 -12.3766 -12.3459 -11.4909 -11.4853 -11.4368 -11.4230 + -11.0749 -11.0500 -11.0259 -11.0081 -10.2220 -10.1893 -10.1604 -10.1294 + -9.6194 -9.6080 -9.5850 -9.5437 -9.4413 -9.3924 -9.3422 -9.3260 + -8.1450 -8.0959 -8.0645 -7.9767 -7.7149 -7.6829 -7.5268 -7.5124 + -6.7195 -6.6637 -6.6224 -6.6194 -6.1500 -6.1398 -5.9743 -5.9666 + -5.5770 -5.5716 -5.4470 -5.4463 -5.3318 -5.2981 -5.1460 -5.1373 + -5.0892 -5.0616 -4.8032 -4.8021 -4.7422 -4.7228 -4.6817 -4.6755 + -4.6564 -4.6315 -4.6285 -4.6124 -4.3884 -4.3809 -4.3141 -4.2446 + -4.0752 -4.0726 -4.0176 -3.9956 -3.6349 -3.6162 -3.4988 -3.4788 + -3.4747 -3.4355 -3.2707 -3.2100 -3.1582 -3.1314 -3.1110 -3.0255 + -2.9736 -2.9073 -2.7577 -2.6933 -1.9585 -1.9281 -1.8995 -1.7569 + -0.9553 -0.8205 -0.7545 -0.6986 0.3736 0.4505 0.4727 0.5530 + 0.6045 0.6820 0.7129 0.7303 0.9661 1.0165 1.0516 1.1137 + 1.1153 1.1626 + + the Fermi energy is -1.5932 ev + +! total energy = -474.25364205 Ry + Harris-Foulkes estimate = -474.25364206 Ry + estimated scf accuracy < 0.00000001 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2965.06984217 Ry + hartree contribution = 1514.36691185 Ry + xc contribution = -255.44805011 Ry + ewald contribution = 1231.89734137 Ry + smearing contrib. (-TS) = -0.00000299 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 3.846E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00276771 -0.02327388 0.00785378 + atom 2 type 2 force = -0.00276768 0.02327389 0.00785384 + atom 3 type 2 force = 0.00231787 -0.02365046 0.00833955 + atom 4 type 2 force = 0.00231791 0.02365042 0.00833948 + atom 5 type 2 force = 0.00195165 -0.02342907 0.00814587 + atom 6 type 2 force = 0.00195153 0.02342907 0.00814594 + atom 7 type 2 force = -0.00209209 -0.02332841 0.00802203 + atom 8 type 2 force = -0.00209217 0.02332844 0.00802208 + atom 9 type 2 force = 0.00105299 -0.02364340 0.00833842 + atom 10 type 2 force = 0.00105302 0.02364346 0.00833845 + atom 11 type 2 force = -0.00098836 -0.02372020 0.00845481 + atom 12 type 2 force = -0.00098834 0.02372020 0.00845476 + atom 13 type 2 force = -0.00203315 -0.02357364 0.00820534 + atom 14 type 2 force = -0.00203305 0.02357361 0.00820534 + atom 15 type 2 force = 0.00214576 -0.02328181 0.00789478 + atom 16 type 2 force = 0.00214575 0.02328176 0.00789477 + atom 17 type 1 force = 0.00773828 -0.00000020 -0.00464232 + atom 18 type 1 force = -0.00767890 0.00000031 -0.00277900 + atom 19 type 1 force = 0.00385967 0.00000008 -0.00247450 + atom 20 type 1 force = -0.00511151 -0.00000023 -0.00423807 + atom 21 type 1 force = 0.00693873 0.00000004 -0.00345574 + atom 22 type 1 force = -0.00605473 0.00000004 -0.00488181 + atom 23 type 1 force = 0.00552644 -0.00000026 -0.00524848 + atom 24 type 1 force = -0.00386568 -0.00000022 -0.00317467 + atom 25 type 1 force = -0.00721817 -0.00000109 -0.03977989 + atom 26 type 1 force = 0.00283049 0.00000162 -0.01668259 + atom 27 type 1 force = 0.00667305 -0.00000082 -0.03507859 + atom 28 type 1 force = 0.00151763 -0.00000008 -0.01175790 + atom 29 type 1 force = 0.00402239 0.00000004 -0.03357236 + atom 30 type 1 force = -0.00272717 -0.00000012 -0.01742917 + atom 31 type 1 force = -0.00798866 0.00000161 -0.03760029 + atom 32 type 1 force = -0.00084418 -0.00000058 -0.00668949 + atom 33 type 1 force = -0.00438609 0.00907139 0.01791604 + atom 34 type 1 force = -0.00137931 -0.00724716 0.02364655 + atom 35 type 1 force = -0.00115947 0.00916168 0.02244075 + atom 36 type 1 force = -0.00115988 -0.00916358 0.02244455 + atom 37 type 1 force = 0.00140492 0.00810581 0.02230220 + atom 38 type 1 force = 0.00140691 -0.00810470 0.02230560 + atom 39 type 1 force = -0.00138025 0.00724893 0.02364579 + atom 40 type 1 force = -0.00438859 -0.00907346 0.01791747 + atom 41 type 1 force = -0.03521190 -0.00554905 0.02134752 + atom 42 type 1 force = -0.02914261 0.00691499 0.01623101 + atom 43 type 1 force = 0.03028815 0.00173250 0.00927445 + atom 44 type 1 force = 0.03028534 -0.00173399 0.00927628 + atom 45 type 1 force = 0.02877258 0.00896251 0.01054431 + atom 46 type 1 force = 0.02876820 -0.00896329 0.01054193 + atom 47 type 1 force = -0.02914145 -0.00691369 0.01623116 + atom 48 type 1 force = -0.03521133 0.00554772 0.02134993 + atom 49 type 1 force = 0.02087991 0.00000069 -0.01920577 + atom 50 type 1 force = -0.02222438 -0.00000174 -0.02199310 + atom 51 type 1 force = -0.00917848 0.00000075 -0.03008066 + atom 52 type 1 force = 0.01001670 0.00000098 -0.01891417 + atom 53 type 1 force = 0.00975433 -0.00000125 -0.01992956 + atom 54 type 1 force = -0.00578404 0.00000082 -0.02690595 + atom 55 type 1 force = -0.01618347 0.00000248 -0.01866808 + atom 56 type 1 force = 0.03756265 0.00000052 -0.03274260 + + Total force = 0.147574 Total SCF correction = 0.000158 + + number of scf cycles = 40 + number of bfgs steps = 38 + + energy old = -474.2528266729 Ry + energy new = -474.2536420496 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.0506661290 bohr + new conv_thr = 0.0000000163 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.625294712 0.374474613 0.172344748 +Si 0.124056727 0.125114185 0.172083722 +Si 0.375956515 0.124219766 0.176003041 +Si 0.375956678 0.375780524 0.176002653 +Si 0.874408501 0.124468062 0.176197332 +Si 0.874408552 0.375531782 0.176197180 +Si 0.124057236 0.374885479 0.172083533 +Si 0.625294473 0.125525576 0.172344491 +Si 0.749328811 0.381927208 0.266315376 +Si 0.250030214 0.129639132 0.264902034 +Si 0.500251037 0.131060974 0.267491588 +Si 0.500251398 0.368939838 0.267491536 +Si -0.000592406 0.116011072 0.266710475 +Si -0.000591587 0.383987920 0.266710710 +Si 0.250030550 0.370360379 0.264902237 +Si 0.749328736 0.118072838 0.266314699 +Si 0.029375575 -0.000000493 0.370154141 +Si 0.193406931 0.000000011 0.324897163 +Si 0.060692452 0.249999242 0.318710507 +Si 0.209443359 0.249999472 0.362397564 +Si 0.560440128 0.000000607 0.321076510 +Si 0.714219076 0.000000193 0.369243866 +Si 0.535755037 0.249999889 0.369071115 +Si 0.680916140 0.249999869 0.320193845 + + + + Writing output data file si.save + Check: negative starting charge= -0.004314 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004305 + + negative rho (up, down): 3.838E-03 0.000E+00 + + total cpu time spent up to now is 10920.9 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 6.0 + + negative rho (up, down): 3.835E-03 0.000E+00 + + total cpu time spent up to now is 10948.5 secs + + total energy = -474.25418307 Ry + Harris-Foulkes estimate = -474.25428593 Ry + estimated scf accuracy < 0.00020166 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.15E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.834E-03 0.000E+00 + + total cpu time spent up to now is 10967.8 secs + + total energy = -474.25417418 Ry + Harris-Foulkes estimate = -474.25431279 Ry + estimated scf accuracy < 0.00030396 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.15E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.834E-03 0.000E+00 + + total cpu time spent up to now is 10985.8 secs + + total energy = -474.25422760 Ry + Harris-Foulkes estimate = -474.25426485 Ry + estimated scf accuracy < 0.00009871 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.61E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.834E-03 0.000E+00 + + total cpu time spent up to now is 11002.7 secs + + total energy = -474.25423946 Ry + Harris-Foulkes estimate = -474.25426115 Ry + estimated scf accuracy < 0.00007666 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.36E-08, avg # of iterations = 2.3 + + negative rho (up, down): 3.834E-03 0.000E+00 + + total cpu time spent up to now is 11018.2 secs + + total energy = -474.25424953 Ry + Harris-Foulkes estimate = -474.25425203 Ry + estimated scf accuracy < 0.00000596 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.39E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.834E-03 0.000E+00 + + total cpu time spent up to now is 11037.4 secs + + total energy = -474.25425068 Ry + Harris-Foulkes estimate = -474.25425214 Ry + estimated scf accuracy < 0.00000467 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.66E-09, avg # of iterations = 2.3 + + negative rho (up, down): 3.834E-03 0.000E+00 + + total cpu time spent up to now is 11053.1 secs + + total energy = -474.25425129 Ry + Harris-Foulkes estimate = -474.25425149 Ry + estimated scf accuracy < 0.00000058 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.32E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.834E-03 0.000E+00 + + total cpu time spent up to now is 11070.7 secs + + total energy = -474.25425139 Ry + Harris-Foulkes estimate = -474.25425146 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.37E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.834E-03 0.000E+00 + + total cpu time spent up to now is 11086.2 secs + + total energy = -474.25425142 Ry + Harris-Foulkes estimate = -474.25425143 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.15E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.834E-03 0.000E+00 + + total cpu time spent up to now is 11104.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0161 -12.6649 -12.3415 -11.7740 -11.3635 -11.2764 -11.2219 -11.1987 + -10.8450 -10.7595 -10.7133 -10.7067 -10.5977 -10.5520 -10.2317 -9.9802 + -9.8633 -9.8060 -9.7439 -9.6117 -9.3643 -9.3615 -9.1955 -8.9466 + -8.2363 -8.0359 -7.9980 -7.9313 -7.8296 -7.7964 -7.7896 -7.7654 + -7.7178 -7.4202 -7.2280 -7.0199 -6.6975 -6.4893 -6.2876 -6.2635 + -6.2097 -6.0851 -5.8115 -5.3355 -5.3112 -5.1147 -5.0893 -5.0215 + -5.0187 -4.8446 -4.7724 -4.6661 -4.5479 -4.4813 -4.4351 -4.3669 + -4.3082 -4.2737 -4.1244 -4.0571 -4.0036 -3.9001 -3.8770 -3.8631 + -3.7116 -3.7064 -3.6778 -3.6130 -3.4486 -3.3231 -3.3115 -3.2412 + -3.1297 -3.0899 -2.9993 -2.9510 -2.8806 -2.6974 -2.5830 -2.4034 + -2.3250 -2.2436 -2.2098 -2.1958 -2.1015 -2.0530 -1.9740 -1.8099 + -1.4322 -1.3680 -0.8793 -0.8210 -0.4268 -0.4222 -0.2434 -0.1465 + 0.0552 0.1286 0.2139 0.2927 0.3258 0.3741 0.6041 0.6827 + 0.7821 0.8057 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8849 -12.5298 -12.2159 -11.8971 -11.6565 -11.4899 -11.2828 -11.2508 + -11.1354 -10.9964 -10.7427 -10.5575 -10.4323 -10.3376 -10.2063 -10.1166 + -9.7995 -9.6802 -9.6080 -9.5886 -9.4970 -9.4318 -9.3244 -8.5123 + -8.4336 -8.3817 -8.2048 -8.0992 -7.9541 -7.6945 -7.3598 -7.2879 + -7.2240 -7.1926 -7.0895 -6.6365 -6.5951 -6.4400 -5.8157 -5.7879 + -5.7822 -5.7637 -5.7085 -5.5041 -5.4067 -5.3530 -5.2937 -5.1863 + -5.0669 -5.0382 -4.9749 -4.8440 -4.7123 -4.6862 -4.5249 -4.4977 + -4.4306 -4.3481 -4.3049 -4.2751 -4.2701 -4.0120 -4.0101 -3.9301 + -3.7987 -3.7873 -3.6785 -3.5531 -3.4968 -3.4842 -3.4471 -3.4413 + -3.3504 -3.2961 -3.2644 -3.1586 -3.1210 -3.0266 -2.8231 -2.7670 + -2.6918 -2.5032 -2.3707 -2.3076 -2.2404 -2.1590 -1.9752 -1.9079 + -0.9943 -0.9104 -0.8234 -0.7443 -0.1680 -0.0884 0.0110 0.0509 + 0.2505 0.3893 0.5006 0.5872 0.7772 0.8525 0.8940 0.9493 + 1.0351 1.0703 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5084 -12.4909 -12.1616 -12.0955 -11.8696 -11.8234 -11.3588 -11.3177 + -10.9666 -10.9059 -10.7733 -10.7678 -10.5130 -10.4821 -10.1002 -10.0514 + -9.8184 -9.7975 -9.6208 -9.5108 -9.4220 -9.3635 -9.1518 -9.0739 + -8.1747 -8.1394 -8.1023 -7.9943 -7.7592 -7.7483 -7.5124 -7.4774 + -6.6247 -6.6031 -6.5493 -6.4840 -6.3488 -6.2515 -5.8302 -5.7788 + -5.6646 -5.6509 -5.3549 -5.3238 -5.3041 -5.2773 -5.1088 -5.0951 + -5.0847 -5.0803 -4.9923 -4.9784 -4.9013 -4.8764 -4.7966 -4.7948 + -4.6397 -4.6312 -4.5463 -4.5419 -4.5244 -4.5194 -4.2897 -4.2139 + -4.1547 -4.1092 -3.8156 -3.7927 -3.6971 -3.6825 -3.4849 -3.4638 + -3.3519 -3.3455 -3.2676 -3.2016 -3.1892 -3.1094 -3.1005 -3.0874 + -3.0283 -2.9803 -2.3028 -2.2897 -1.9765 -1.9320 -1.9060 -1.8041 + -0.9277 -0.8173 -0.7584 -0.7009 -0.0495 0.0291 0.2738 0.3497 + 0.3864 0.4752 0.4899 0.5933 0.9926 0.9981 1.0731 1.0751 + 1.1450 1.1515 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9127 -12.8830 -11.9776 -11.9439 -11.4712 -11.4357 -11.1051 -11.0861 + -11.0751 -11.0697 -10.6028 -10.5441 -10.1536 -10.1276 -10.0532 -10.0333 + -10.0317 -10.0252 -9.8911 -9.7779 -9.7698 -9.6679 -8.5433 -8.5329 + -8.2602 -8.2263 -8.0106 -7.9935 -7.8260 -7.7896 -7.7725 -7.7406 + -7.7401 -7.7111 -7.1460 -7.0575 -6.6177 -6.5647 -6.2848 -6.2682 + -6.1699 -6.1672 -5.6900 -5.6388 -5.1417 -5.0875 -5.0571 -5.0196 + -4.9482 -4.9146 -4.7154 -4.6681 -4.5982 -4.5834 -4.3357 -4.3073 + -4.2357 -4.2284 -4.0240 -4.0140 -3.9386 -3.8967 -3.6847 -3.6677 + -3.6645 -3.6378 -3.5500 -3.5092 -3.4493 -3.4217 -3.3773 -3.3564 + -3.2324 -3.2022 -3.1751 -3.1548 -2.8824 -2.8572 -2.8081 -2.7434 + -2.3204 -2.2560 -2.2405 -2.1978 -2.0674 -2.0312 -1.9488 -1.8312 + -1.4009 -1.3820 -0.8806 -0.8256 -0.4021 -0.3220 -0.0331 -0.0131 + 0.2640 0.2748 0.4137 0.4418 0.4986 0.5302 0.6047 0.6531 + 0.7894 0.8279 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7807 -12.7513 -11.8581 -11.8261 -11.7691 -11.7510 -11.3605 -11.3272 + -10.9546 -10.9219 -10.6802 -10.6553 -10.4802 -10.4253 -9.9571 -9.9368 + -9.9227 -9.8826 -9.6818 -9.6117 -9.5085 -9.4080 -8.9979 -8.9649 + -8.2895 -8.2669 -8.1228 -8.1024 -7.8452 -7.7643 -7.4411 -7.4104 + -7.2315 -7.2134 -6.9085 -6.8059 -6.5673 -6.4862 -5.8754 -5.8522 + -5.7203 -5.7163 -5.6883 -5.6549 -5.4356 -5.3978 -5.2000 -5.1557 + -5.0581 -5.0454 -4.8340 -4.8269 -4.7018 -4.6618 -4.4462 -4.4138 + -4.3718 -4.3523 -4.2337 -4.2192 -4.0014 -3.9912 -3.9711 -3.9478 + -3.8035 -3.7811 -3.7374 -3.7299 -3.5643 -3.5316 -3.4763 -3.4694 + -3.2964 -3.2709 -3.1682 -3.1461 -3.1285 -3.1178 -2.9565 -2.8738 + -2.7463 -2.6936 -2.6045 -2.4925 -2.2255 -2.1509 -1.9421 -1.8999 + -0.9602 -0.9190 -0.8106 -0.7606 -0.0743 0.0056 0.3272 0.3727 + 0.5108 0.5346 0.7234 0.7359 0.8010 0.8465 0.8830 0.9014 + 1.1402 1.1656 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4008 -12.3868 -12.3807 -12.3466 -11.4843 -11.4819 -11.4442 -11.4196 + -11.0716 -11.0476 -11.0281 -11.0116 -10.2219 -10.1862 -10.1590 -10.1311 + -9.6167 -9.6092 -9.5813 -9.5451 -9.4392 -9.3892 -9.3447 -9.3234 + -8.1450 -8.0960 -8.0590 -7.9740 -7.7127 -7.6877 -7.5296 -7.5081 + -6.7153 -6.6672 -6.6206 -6.6206 -6.1545 -6.1381 -5.9717 -5.9684 + -5.5811 -5.5708 -5.4485 -5.4457 -5.3302 -5.2995 -5.1398 -5.1385 + -5.0896 -5.0642 -4.8039 -4.8014 -4.7353 -4.7261 -4.6789 -4.6763 + -4.6520 -4.6362 -4.6284 -4.6139 -4.3888 -4.3821 -4.3096 -4.2469 + -4.0772 -4.0711 -4.0154 -3.9963 -3.6389 -3.6137 -3.5033 -3.4772 + -3.4682 -3.4337 -3.2651 -3.2111 -3.1547 -3.1279 -3.1126 -3.0274 + -2.9736 -2.9059 -2.7517 -2.6918 -1.9662 -1.9177 -1.8872 -1.7910 + -0.9376 -0.8247 -0.7524 -0.7050 0.3797 0.4559 0.4664 0.5546 + 0.6063 0.6755 0.7166 0.7307 0.9698 1.0085 1.0582 1.1076 + 1.1180 1.1627 + + the Fermi energy is -1.6094 ev + +! total energy = -474.25425143 Ry + Harris-Foulkes estimate = -474.25425143 Ry + estimated scf accuracy < 5.2E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2964.85431709 Ry + hartree contribution = 1514.25718211 Ry + xc contribution = -255.44147738 Ry + ewald contribution = 1231.78436182 Ry + smearing contrib. (-TS) = -0.00000089 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 3.834E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00271897 -0.02327017 0.00785275 + atom 2 type 2 force = -0.00271892 0.02327018 0.00785276 + atom 3 type 2 force = 0.00221344 -0.02364378 0.00833995 + atom 4 type 2 force = 0.00221347 0.02364374 0.00833990 + atom 5 type 2 force = 0.00194177 -0.02341915 0.00814651 + atom 6 type 2 force = 0.00194170 0.02341922 0.00814655 + atom 7 type 2 force = -0.00210799 -0.02332289 0.00799237 + atom 8 type 2 force = -0.00210809 0.02332290 0.00799239 + atom 9 type 2 force = 0.00106446 -0.02363869 0.00835827 + atom 10 type 2 force = 0.00106448 0.02363873 0.00835831 + atom 11 type 2 force = -0.00105493 -0.02371608 0.00846275 + atom 12 type 2 force = -0.00105495 0.02371607 0.00846273 + atom 13 type 2 force = -0.00200504 -0.02358890 0.00821867 + atom 14 type 2 force = -0.00200498 0.02358890 0.00821868 + atom 15 type 2 force = 0.00208421 -0.02327637 0.00790554 + atom 16 type 2 force = 0.00208424 0.02327636 0.00790551 + atom 17 type 1 force = 0.00753782 -0.00000008 -0.00466776 + atom 18 type 1 force = -0.00738134 0.00000025 -0.00272107 + atom 19 type 1 force = 0.00401204 0.00000002 -0.00253746 + atom 20 type 1 force = -0.00509026 -0.00000023 -0.00423678 + atom 21 type 1 force = 0.00680962 -0.00000009 -0.00343491 + atom 22 type 1 force = -0.00585673 0.00000011 -0.00491487 + atom 23 type 1 force = 0.00555866 -0.00000007 -0.00532469 + atom 24 type 1 force = -0.00393683 -0.00000022 -0.00321381 + atom 25 type 1 force = -0.00706494 -0.00000090 -0.03883186 + atom 26 type 1 force = 0.00236348 0.00000165 -0.01547490 + atom 27 type 1 force = 0.00663846 -0.00000152 -0.03521633 + atom 28 type 1 force = 0.00158997 0.00000031 -0.01230686 + atom 29 type 1 force = 0.00400809 0.00000009 -0.03427372 + atom 30 type 1 force = -0.00271031 -0.00000031 -0.01650712 + atom 31 type 1 force = -0.00819873 0.00000136 -0.03795898 + atom 32 type 1 force = -0.00104302 -0.00000059 -0.00856882 + atom 33 type 1 force = -0.00163661 0.00809424 0.01950090 + atom 34 type 1 force = -0.00037110 -0.00730211 0.02266272 + atom 35 type 1 force = -0.00142485 0.00776712 0.02250839 + atom 36 type 1 force = -0.00142440 -0.00776933 0.02251177 + atom 37 type 1 force = 0.00218192 0.00552621 0.02219697 + atom 38 type 1 force = 0.00218328 -0.00552517 0.02220093 + atom 39 type 1 force = -0.00037134 0.00730427 0.02266438 + atom 40 type 1 force = -0.00163703 -0.00809588 0.01950149 + atom 41 type 1 force = -0.03800971 -0.00646733 0.02030202 + atom 42 type 1 force = -0.02860274 0.00552787 0.01579746 + atom 43 type 1 force = 0.02870811 0.00268185 0.00991579 + atom 44 type 1 force = 0.02870663 -0.00268285 0.00991617 + atom 45 type 1 force = 0.02876143 0.00985860 0.01047402 + atom 46 type 1 force = 0.02875764 -0.00985941 0.01047049 + atom 47 type 1 force = -0.02860352 -0.00552652 0.01579694 + atom 48 type 1 force = -0.03801099 0.00646660 0.02030483 + atom 49 type 1 force = 0.02213457 0.00000087 -0.01810844 + atom 50 type 1 force = -0.02256469 -0.00000200 -0.02123219 + atom 51 type 1 force = -0.01015171 0.00000072 -0.02906414 + atom 52 type 1 force = 0.00920777 0.00000090 -0.02008343 + atom 53 type 1 force = 0.01076028 -0.00000127 -0.01956612 + atom 54 type 1 force = -0.00608036 0.00000048 -0.02597955 + atom 55 type 1 force = -0.01367363 0.00000190 -0.01995359 + atom 56 type 1 force = 0.03509113 0.00000040 -0.03310152 + + Total force = 0.146572 Total SCF correction = 0.000094 + + number of scf cycles = 41 + number of bfgs steps = 39 + + energy old = -474.2536420496 Ry + energy new = -474.2542514252 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.0409017835 bohr + new conv_thr = 0.0000000122 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.625146963 0.374487673 0.172202872 +Si 0.123925634 0.125204463 0.172152171 +Si 0.375803066 0.124367546 0.176017219 +Si 0.375803108 0.375632798 0.176016915 +Si 0.874453089 0.124763695 0.175995749 +Si 0.874453048 0.375236150 0.175995670 +Si 0.123926057 0.374795134 0.172151892 +Si 0.625146577 0.125512533 0.172202680 +Si 0.749568084 0.382003740 0.266174677 +Si 0.249786604 0.130134849 0.265129411 +Si 0.500488651 0.131084977 0.267094150 +Si 0.500488859 0.368915875 0.267094336 +Si -0.000585089 0.116273973 0.266420322 +Si -0.000584430 0.383724958 0.266420768 +Si 0.249787055 0.369864663 0.265129863 +Si 0.749568139 0.117996259 0.266173889 +Si 0.029530329 -0.000000496 0.369291036 +Si 0.192924391 0.000000023 0.324188980 +Si 0.061424617 0.249999243 0.318882640 +Si 0.209581499 0.249999433 0.363789857 +Si 0.560337469 0.000000580 0.321124013 +Si 0.713960200 0.000000300 0.368715089 +Si 0.535719112 0.249999925 0.369177108 +Si 0.681225486 0.249999804 0.320492817 + + + + Writing output data file si.save + Check: negative starting charge= -0.004305 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004298 + + negative rho (up, down): 3.823E-03 0.000E+00 + + total cpu time spent up to now is 11110.5 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 4.2 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 9.53E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.821E-03 0.000E+00 + + total cpu time spent up to now is 11149.9 secs + + total energy = -474.25460091 Ry + Harris-Foulkes estimate = -474.25468254 Ry + estimated scf accuracy < 0.00016884 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.59E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.821E-03 0.000E+00 + + total cpu time spent up to now is 11169.7 secs + + total energy = -474.25457910 Ry + Harris-Foulkes estimate = -474.25470083 Ry + estimated scf accuracy < 0.00026870 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.59E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.821E-03 0.000E+00 + + total cpu time spent up to now is 11187.8 secs + + total energy = -474.25461664 Ry + Harris-Foulkes estimate = -474.25467582 Ry + estimated scf accuracy < 0.00019855 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.59E-08, avg # of iterations = 2.5 + + negative rho (up, down): 3.821E-03 0.000E+00 + + total cpu time spent up to now is 11203.7 secs + + total energy = -474.25464287 Ry + Harris-Foulkes estimate = -474.25465797 Ry + estimated scf accuracy < 0.00004834 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.75E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.821E-03 0.000E+00 + + total cpu time spent up to now is 11220.3 secs + + total energy = -474.25465012 Ry + Harris-Foulkes estimate = -474.25465238 Ry + estimated scf accuracy < 0.00000519 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.95E-09, avg # of iterations = 3.2 + + negative rho (up, down): 3.821E-03 0.000E+00 + + total cpu time spent up to now is 11238.4 secs + + total energy = -474.25465106 Ry + Harris-Foulkes estimate = -474.25465207 Ry + estimated scf accuracy < 0.00000294 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.67E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.821E-03 0.000E+00 + + total cpu time spent up to now is 11254.7 secs + + total energy = -474.25465150 Ry + Harris-Foulkes estimate = -474.25465171 Ry + estimated scf accuracy < 0.00000064 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.66E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.821E-03 0.000E+00 + + total cpu time spent up to now is 11271.2 secs + + total energy = -474.25465160 Ry + Harris-Foulkes estimate = -474.25465164 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.77E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.821E-03 0.000E+00 + + total cpu time spent up to now is 11288.4 secs + + total energy = -474.25465162 Ry + Harris-Foulkes estimate = -474.25465163 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.28E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.821E-03 0.000E+00 + + total cpu time spent up to now is 11305.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0182 -12.6677 -12.3440 -11.7758 -11.3636 -11.2756 -11.2241 -11.2021 + -10.8422 -10.7639 -10.7130 -10.7086 -10.5986 -10.5494 -10.2302 -9.9747 + -9.8667 -9.8122 -9.7500 -9.6146 -9.3682 -9.3616 -9.1977 -8.9450 + -8.2368 -8.0372 -7.9979 -7.9328 -7.8259 -7.7936 -7.7859 -7.7643 + -7.7219 -7.4229 -7.2271 -7.0195 -6.6997 -6.4883 -6.2856 -6.2643 + -6.2100 -6.0852 -5.8143 -5.3363 -5.3103 -5.1130 -5.0913 -5.0274 + -5.0197 -4.8469 -4.7727 -4.6700 -4.5476 -4.4822 -4.4363 -4.3670 + -4.3100 -4.2723 -4.1264 -4.0567 -4.0006 -3.9013 -3.8805 -3.8654 + -3.7112 -3.7088 -3.6796 -3.6130 -3.4475 -3.3229 -3.3106 -3.2412 + -3.1305 -3.0898 -3.0023 -2.9532 -2.8839 -2.7013 -2.5837 -2.4003 + -2.3258 -2.2458 -2.2074 -2.1915 -2.0949 -2.0667 -1.9677 -1.8065 + -1.4326 -1.3702 -0.8777 -0.8252 -0.4270 -0.4252 -0.2500 -0.1462 + 0.0552 0.1350 0.2124 0.2957 0.3254 0.3679 0.6045 0.6862 + 0.7836 0.8032 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8869 -12.5325 -12.2183 -11.8986 -11.6587 -11.4926 -11.2848 -11.2510 + -11.1374 -10.9974 -10.7404 -10.5575 -10.4301 -10.3368 -10.2099 -10.1151 + -9.8000 -9.6814 -9.6067 -9.5911 -9.4968 -9.4416 -9.3223 -8.5112 + -8.4358 -8.3818 -8.2060 -8.0996 -7.9536 -7.6999 -7.3639 -7.2854 + -7.2236 -7.1920 -7.0875 -6.6338 -6.5972 -6.4395 -5.8150 -5.7879 + -5.7825 -5.7657 -5.7094 -5.5049 -5.4071 -5.3541 -5.2969 -5.1871 + -5.0677 -5.0403 -4.9760 -4.8459 -4.7136 -4.6869 -4.5272 -4.4990 + -4.4312 -4.3494 -4.3057 -4.2771 -4.2660 -4.0126 -4.0075 -3.9308 + -3.8032 -3.7910 -3.6792 -3.5526 -3.4977 -3.4842 -3.4471 -3.4411 + -3.3510 -3.2949 -3.2646 -3.1596 -3.1238 -3.0276 -2.8196 -2.7657 + -2.6868 -2.5004 -2.3685 -2.3092 -2.2421 -2.1587 -1.9732 -1.9171 + -0.9940 -0.9170 -0.8218 -0.7468 -0.1648 -0.0873 0.0069 0.0482 + 0.2542 0.3888 0.5012 0.5880 0.7735 0.8553 0.8952 0.9494 + 1.0397 1.0684 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5112 -12.4921 -12.1623 -12.1004 -11.8668 -11.8311 -11.3597 -11.3198 + -10.9652 -10.9075 -10.7789 -10.7669 -10.5110 -10.4805 -10.0990 -10.0492 + -9.8177 -9.7929 -9.6249 -9.5143 -9.4255 -9.3642 -9.1491 -9.0756 + -8.1754 -8.1467 -8.1013 -7.9977 -7.7582 -7.7537 -7.5148 -7.4733 + -6.6180 -6.6050 -6.5503 -6.4884 -6.3488 -6.2549 -5.8266 -5.7842 + -5.6675 -5.6489 -5.3526 -5.3240 -5.3043 -5.2833 -5.1067 -5.0961 + -5.0871 -5.0818 -4.9930 -4.9771 -4.9049 -4.8771 -4.7985 -4.7928 + -4.6405 -4.6359 -4.5475 -4.5434 -4.5259 -4.5176 -4.2843 -4.2178 + -4.1542 -4.1096 -3.8154 -3.7916 -3.6966 -3.6736 -3.4905 -3.4655 + -3.3528 -3.3452 -3.2637 -3.2046 -3.1895 -3.1122 -3.0967 -3.0835 + -3.0303 -2.9806 -2.3018 -2.2913 -1.9849 -1.9198 -1.8905 -1.8347 + -0.9161 -0.8280 -0.7590 -0.7053 -0.0434 0.0268 0.2788 0.3484 + 0.3914 0.4694 0.4846 0.5871 0.9970 1.0015 1.0732 1.0783 + 1.1467 1.1490 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9115 -12.8890 -11.9778 -11.9495 -11.4690 -11.4367 -11.1033 -11.0859 + -11.0777 -11.0767 -10.5994 -10.5416 -10.1531 -10.1304 -10.0514 -10.0373 + -10.0321 -10.0257 -9.8848 -9.7842 -9.7761 -9.6757 -8.5437 -8.5352 + -8.2587 -8.2263 -8.0113 -7.9937 -7.8248 -7.7861 -7.7742 -7.7422 + -7.7386 -7.7096 -7.1481 -7.0568 -6.6219 -6.5619 -6.2825 -6.2695 + -6.1710 -6.1667 -5.6879 -5.6424 -5.1398 -5.0920 -5.0570 -5.0229 + -4.9463 -4.9196 -4.7157 -4.6727 -4.5974 -4.5865 -4.3340 -4.3083 + -4.2355 -4.2268 -4.0253 -4.0147 -3.9377 -3.9018 -3.6842 -3.6695 + -3.6626 -3.6402 -3.5476 -3.5144 -3.4482 -3.4205 -3.3804 -3.3588 + -3.2325 -3.2040 -3.1746 -3.1562 -2.8818 -2.8625 -2.8057 -2.7469 + -2.3188 -2.2525 -2.2427 -2.1957 -2.0640 -2.0418 -1.9406 -1.8284 + -1.4006 -1.3841 -0.8804 -0.8283 -0.3999 -0.3275 -0.0373 -0.0147 + 0.2681 0.2733 0.4223 0.4328 0.4980 0.5312 0.6052 0.6455 + 0.7921 0.8288 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7795 -12.7573 -11.8545 -11.8321 -11.7714 -11.7569 -11.3583 -11.3281 + -10.9535 -10.9279 -10.6763 -10.6603 -10.4776 -10.4236 -9.9556 -9.9357 + -9.9227 -9.8842 -9.6819 -9.6149 -9.5083 -9.4180 -8.9976 -8.9644 + -8.2889 -8.2684 -8.1216 -8.1051 -7.8441 -7.7700 -7.4397 -7.4131 + -7.2314 -7.2139 -6.9029 -6.8071 -6.5690 -6.4856 -5.8742 -5.8536 + -5.7192 -5.7146 -5.6893 -5.6584 -5.4352 -5.4004 -5.1964 -5.1624 + -5.0589 -5.0482 -4.8355 -4.8283 -4.6994 -4.6668 -4.4440 -4.4165 + -4.3719 -4.3547 -4.2333 -4.2175 -4.0012 -3.9937 -3.9770 -3.9492 + -3.8009 -3.7816 -3.7375 -3.7318 -3.5639 -3.5335 -3.4780 -3.4689 + -3.2947 -3.2740 -3.1659 -3.1477 -3.1276 -3.1200 -2.9529 -2.8759 + -2.7439 -2.6930 -2.5981 -2.4931 -2.2232 -2.1535 -1.9367 -1.9111 + -0.9570 -0.9275 -0.8102 -0.7620 -0.0714 -0.0002 0.3320 0.3762 + 0.5145 0.5323 0.7209 0.7350 0.8015 0.8436 0.8847 0.8989 + 1.1452 1.1706 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.3985 -12.3884 -12.3863 -12.3507 -11.4825 -11.4821 -11.4561 -11.4213 + -11.0693 -11.0447 -11.0301 -11.0141 -10.2200 -10.1832 -10.1574 -10.1320 + -9.6155 -9.6088 -9.5780 -9.5484 -9.4390 -9.3913 -9.3497 -9.3249 + -8.1484 -8.1012 -8.0577 -7.9776 -7.7101 -7.6920 -7.5335 -7.5045 + -6.7103 -6.6702 -6.6214 -6.6212 -6.1587 -6.1377 -5.9714 -5.9712 + -5.5843 -5.5686 -5.4493 -5.4434 -5.3297 -5.3019 -5.1420 -5.1357 + -5.0900 -5.0664 -4.8065 -4.8017 -4.7322 -4.7311 -4.6790 -4.6768 + -4.6504 -4.6455 -4.6268 -4.6157 -4.3894 -4.3835 -4.3072 -4.2518 + -4.0787 -4.0697 -4.0142 -3.9969 -3.6382 -3.6071 -3.5048 -3.4762 + -3.4594 -3.4350 -3.2645 -3.2161 -3.1525 -3.1285 -3.1140 -3.0283 + -2.9757 -2.9022 -2.7499 -2.6963 -1.9729 -1.9046 -1.8727 -1.8218 + -0.9246 -0.8365 -0.7535 -0.7082 0.3904 0.4582 0.4637 0.5513 + 0.6089 0.6723 0.7131 0.7368 0.9752 1.0031 1.0640 1.1013 + 1.1193 1.1614 + + the Fermi energy is -1.6177 ev + +! total energy = -474.25465163 Ry + Harris-Foulkes estimate = -474.25465163 Ry + estimated scf accuracy < 2.1E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2965.49840991 Ry + hartree contribution = 1514.57788180 Ry + xc contribution = -255.44597768 Ry + ewald contribution = 1232.11185464 Ry + smearing contrib. (-TS) = -0.00000047 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 3.821E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00267086 -0.02326665 0.00785170 + atom 2 type 2 force = -0.00267082 0.02326668 0.00785168 + atom 3 type 2 force = 0.00213951 -0.02363805 0.00834310 + atom 4 type 2 force = 0.00213953 0.02363800 0.00834305 + atom 5 type 2 force = 0.00194916 -0.02340627 0.00814359 + atom 6 type 2 force = 0.00194908 0.02340631 0.00814363 + atom 7 type 2 force = -0.00214994 -0.02332121 0.00797772 + atom 8 type 2 force = -0.00215007 0.02332123 0.00797773 + atom 9 type 2 force = 0.00111050 -0.02363277 0.00838384 + atom 10 type 2 force = 0.00111053 0.02363280 0.00838388 + atom 11 type 2 force = -0.00113493 -0.02371476 0.00847633 + atom 12 type 2 force = -0.00113495 0.02371474 0.00847630 + atom 13 type 2 force = -0.00203494 -0.02360308 0.00823423 + atom 14 type 2 force = -0.00203488 0.02360312 0.00823430 + atom 15 type 2 force = 0.00208074 -0.02327104 0.00792401 + atom 16 type 2 force = 0.00208080 0.02327103 0.00792398 + atom 17 type 1 force = 0.00739093 -0.00000007 -0.00473781 + atom 18 type 1 force = -0.00719687 0.00000023 -0.00272100 + atom 19 type 1 force = 0.00423891 0.00000006 -0.00264649 + atom 20 type 1 force = -0.00513799 -0.00000022 -0.00431057 + atom 21 type 1 force = 0.00686820 -0.00000018 -0.00341789 + atom 22 type 1 force = -0.00584911 0.00000013 -0.00494049 + atom 23 type 1 force = 0.00567060 -0.00000000 -0.00538042 + atom 24 type 1 force = -0.00411531 -0.00000022 -0.00327730 + atom 25 type 1 force = -0.00685516 -0.00000093 -0.03792234 + atom 26 type 1 force = 0.00176968 0.00000170 -0.01474054 + atom 27 type 1 force = 0.00674648 -0.00000194 -0.03573022 + atom 28 type 1 force = 0.00142556 0.00000057 -0.01288641 + atom 29 type 1 force = 0.00394007 0.00000025 -0.03485912 + atom 30 type 1 force = -0.00240727 -0.00000044 -0.01621970 + atom 31 type 1 force = -0.00832567 0.00000129 -0.03860505 + atom 32 type 1 force = -0.00116668 -0.00000047 -0.01063464 + atom 33 type 1 force = 0.00058067 0.00772301 0.01997833 + atom 34 type 1 force = 0.00055226 -0.00760709 0.02142020 + atom 35 type 1 force = -0.00151203 0.00681950 0.02295272 + atom 36 type 1 force = -0.00151090 -0.00682208 0.02295588 + atom 37 type 1 force = 0.00223163 0.00323989 0.02278054 + atom 38 type 1 force = 0.00223295 -0.00323880 0.02278461 + atom 39 type 1 force = 0.00055228 0.00760978 0.02142353 + atom 40 type 1 force = 0.00058167 -0.00772449 0.01997794 + atom 41 type 1 force = -0.03989312 -0.00762251 0.02010593 + atom 42 type 1 force = -0.02805270 0.00449056 0.01574520 + atom 43 type 1 force = 0.02710972 0.00328878 0.01176301 + atom 44 type 1 force = 0.02710909 -0.00328986 0.01176203 + atom 45 type 1 force = 0.02895022 0.01030807 0.01131531 + atom 46 type 1 force = 0.02894703 -0.01030890 0.01131088 + atom 47 type 1 force = -0.02805472 -0.00448910 0.01574387 + atom 48 type 1 force = -0.03989518 0.00762212 0.02010871 + atom 49 type 1 force = 0.02192580 0.00000106 -0.01714497 + atom 50 type 1 force = -0.02194578 -0.00000217 -0.02132191 + atom 51 type 1 force = -0.01300473 0.00000070 -0.02936895 + atom 52 type 1 force = 0.01054112 0.00000073 -0.02099041 + atom 53 type 1 force = 0.01050990 -0.00000103 -0.02090424 + atom 54 type 1 force = -0.00489822 0.00000005 -0.02486312 + atom 55 type 1 force = -0.01304482 0.00000142 -0.02127587 + atom 56 type 1 force = 0.03441300 0.00000051 -0.03389827 + + Total force = 0.147458 Total SCF correction = 0.000057 + + number of scf cycles = 42 + number of bfgs steps = 40 + + energy old = -474.2542514252 Ry + energy new = -474.2546516251 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.0254357290 bohr + new conv_thr = 0.0000000080 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.625157622 0.374451817 0.172145421 +Si 0.123908931 0.125276552 0.172166374 +Si 0.375656415 0.124392862 0.176031586 +Si 0.375656428 0.375607507 0.176031301 +Si 0.874559002 0.124831717 0.175859978 +Si 0.874558871 0.375168134 0.175859973 +Si 0.123909312 0.374723021 0.172166139 +Si 0.625157227 0.125548437 0.172145212 +Si 0.749518367 0.382094340 0.265938962 +Si 0.249609255 0.130346284 0.265298162 +Si 0.500644462 0.131199620 0.266769715 +Si 0.500644621 0.368801272 0.266769990 +Si -0.000489855 0.116485061 0.266216566 +Si -0.000489280 0.383513824 0.266217106 +Si 0.249609700 0.369653222 0.265298748 +Si 0.749518414 0.117905671 0.265938123 +Si 0.029852257 -0.000000498 0.368861331 +Si 0.192382655 -0.000000005 0.323764396 +Si 0.061948567 0.249999249 0.319064281 +Si 0.209562294 0.249999403 0.364659726 +Si 0.560347064 0.000000554 0.321234648 +Si 0.713749909 0.000000348 0.368576962 +Si 0.535779667 0.249999928 0.369355429 +Si 0.681198027 0.249999758 0.320584656 + + + + Writing output data file si.save + Check: negative starting charge= -0.004298 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004295 + + negative rho (up, down): 3.817E-03 0.000E+00 + + total cpu time spent up to now is 11311.6 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 4.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 4.74E-08, avg # of iterations = 2.5 + + negative rho (up, down): 3.815E-03 0.000E+00 + + total cpu time spent up to now is 11349.6 secs + + total energy = -474.25477548 Ry + Harris-Foulkes estimate = -474.25481965 Ry + estimated scf accuracy < 0.00008527 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.85E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.815E-03 0.000E+00 + + total cpu time spent up to now is 11368.5 secs + + total energy = -474.25476247 Ry + Harris-Foulkes estimate = -474.25483347 Ry + estimated scf accuracy < 0.00016319 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.85E-08, avg # of iterations = 3.3 + + negative rho (up, down): 3.815E-03 0.000E+00 + + total cpu time spent up to now is 11387.1 secs + + total energy = -474.25478654 Ry + Harris-Foulkes estimate = -474.25481487 Ry + estimated scf accuracy < 0.00009482 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.85E-08, avg # of iterations = 2.3 + + negative rho (up, down): 3.815E-03 0.000E+00 + + total cpu time spent up to now is 11402.8 secs + + total energy = -474.25479972 Ry + Harris-Foulkes estimate = -474.25480640 Ry + estimated scf accuracy < 0.00002174 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.24E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.815E-03 0.000E+00 + + total cpu time spent up to now is 11419.3 secs + + total energy = -474.25480281 Ry + Harris-Foulkes estimate = -474.25480377 Ry + estimated scf accuracy < 0.00000208 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.18E-09, avg # of iterations = 3.3 + + negative rho (up, down): 3.815E-03 0.000E+00 + + total cpu time spent up to now is 11437.8 secs + + total energy = -474.25480314 Ry + Harris-Foulkes estimate = -474.25480382 Ry + estimated scf accuracy < 0.00000238 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.18E-09, avg # of iterations = 2.3 + + negative rho (up, down): 3.815E-03 0.000E+00 + + total cpu time spent up to now is 11453.9 secs + + total energy = -474.25480346 Ry + Harris-Foulkes estimate = -474.25480355 Ry + estimated scf accuracy < 0.00000027 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.51E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.815E-03 0.000E+00 + + total cpu time spent up to now is 11470.8 secs + + total energy = -474.25480351 Ry + Harris-Foulkes estimate = -474.25480351 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.10E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.815E-03 0.000E+00 + + total cpu time spent up to now is 11489.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0204 -12.6714 -12.3451 -11.7783 -11.3639 -11.2752 -11.2266 -11.2028 + -10.8376 -10.7696 -10.7122 -10.7096 -10.5975 -10.5449 -10.2277 -9.9747 + -9.8699 -9.8200 -9.7556 -9.6140 -9.3716 -9.3612 -9.1988 -8.9425 + -8.2352 -8.0380 -7.9974 -7.9344 -7.8213 -7.7915 -7.7822 -7.7609 + -7.7214 -7.4248 -7.2246 -7.0191 -6.7010 -6.4868 -6.2840 -6.2640 + -6.2098 -6.0849 -5.8170 -5.3375 -5.3104 -5.1108 -5.0929 -5.0340 + -5.0199 -4.8484 -4.7749 -4.6749 -4.5458 -4.4825 -4.4371 -4.3667 + -4.3115 -4.2690 -4.1277 -4.0568 -3.9968 -3.9016 -3.8836 -3.8686 + -3.7102 -3.7082 -3.6807 -3.6119 -3.4459 -3.3228 -3.3091 -3.2403 + -3.1305 -3.0893 -3.0069 -2.9547 -2.8843 -2.7052 -2.5837 -2.4007 + -2.3269 -2.2510 -2.2027 -2.1886 -2.0962 -2.0736 -1.9591 -1.7962 + -1.4326 -1.3726 -0.8759 -0.8276 -0.4295 -0.4274 -0.2568 -0.1445 + 0.0555 0.1403 0.2104 0.2999 0.3268 0.3679 0.6052 0.6919 + 0.7848 0.8028 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8891 -12.5362 -12.2192 -11.9006 -11.6611 -11.4962 -11.2855 -11.2513 + -11.1376 -10.9985 -10.7363 -10.5578 -10.4258 -10.3349 -10.2121 -10.1125 + -9.8028 -9.6833 -9.6075 -9.5924 -9.4951 -9.4519 -9.3180 -8.5079 + -8.4382 -8.3811 -8.2055 -8.0978 -7.9529 -7.7087 -7.3684 -7.2828 + -7.2220 -7.1905 -7.0826 -6.6317 -6.5958 -6.4381 -5.8141 -5.7874 + -5.7827 -5.7673 -5.7099 -5.5067 -5.4077 -5.3532 -5.3005 -5.1867 + -5.0682 -5.0433 -4.9755 -4.8482 -4.7144 -4.6865 -4.5290 -4.4991 + -4.4311 -4.3503 -4.3054 -4.2791 -4.2632 -4.0115 -4.0032 -3.9310 + -3.8067 -3.7943 -3.6799 -3.5516 -3.4966 -3.4848 -3.4466 -3.4405 + -3.3507 -3.2936 -3.2627 -3.1603 -3.1259 -3.0290 -2.8159 -2.7646 + -2.6802 -2.4922 -2.3691 -2.3107 -2.2446 -2.1618 -1.9751 -1.9226 + -0.9950 -0.9204 -0.8213 -0.7487 -0.1602 -0.0882 0.0025 0.0464 + 0.2587 0.3882 0.5030 0.5911 0.7700 0.8585 0.8958 0.9492 + 1.0427 1.0674 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5139 -12.4936 -12.1659 -12.1041 -11.8667 -11.8331 -11.3612 -11.3222 + -10.9652 -10.9084 -10.7807 -10.7662 -10.5075 -10.4772 -10.0952 -10.0466 + -9.8152 -9.7887 -9.6300 -9.5182 -9.4294 -9.3663 -9.1456 -9.0733 + -8.1747 -8.1535 -8.1008 -8.0045 -7.7597 -7.7571 -7.5136 -7.4701 + -6.6123 -6.6042 -6.5513 -6.4907 -6.3493 -6.2579 -5.8238 -5.7875 + -5.6678 -5.6473 -5.3516 -5.3242 -5.3047 -5.2859 -5.1050 -5.0965 + -5.0884 -5.0827 -4.9919 -4.9752 -4.9076 -4.8790 -4.7980 -4.7903 + -4.6409 -4.6380 -4.5485 -4.5445 -4.5254 -4.5156 -4.2828 -4.2178 + -4.1535 -4.1093 -3.8142 -3.7900 -3.6911 -3.6655 -3.4951 -3.4675 + -3.3523 -3.3442 -3.2613 -3.2044 -3.1852 -3.1156 -3.0945 -3.0813 + -3.0303 -2.9811 -2.3027 -2.2921 -1.9912 -1.9158 -1.8876 -1.8541 + -0.9077 -0.8325 -0.7600 -0.7081 -0.0356 0.0257 0.2826 0.3500 + 0.3892 0.4635 0.4810 0.5821 1.0024 1.0055 1.0721 1.0801 + 1.1432 1.1516 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9116 -12.8939 -11.9796 -11.9533 -11.4668 -11.4361 -11.1036 -11.0859 + -11.0821 -11.0787 -10.5953 -10.5369 -10.1528 -10.1325 -10.0503 -10.0404 + -10.0311 -10.0259 -9.8832 -9.7941 -9.7777 -9.6812 -8.5435 -8.5364 + -8.2579 -8.2233 -8.0109 -7.9930 -7.8242 -7.7824 -7.7749 -7.7404 + -7.7381 -7.7046 -7.1483 -7.0566 -6.6234 -6.5604 -6.2806 -6.2697 + -6.1710 -6.1659 -5.6855 -5.6461 -5.1376 -5.0962 -5.0593 -5.0263 + -4.9453 -4.9234 -4.7169 -4.6775 -4.5965 -4.5883 -4.3313 -4.3086 + -4.2346 -4.2237 -4.0258 -4.0132 -3.9394 -3.9065 -3.6832 -3.6682 + -3.6605 -3.6419 -3.5473 -3.5168 -3.4466 -3.4191 -3.3829 -3.3612 + -3.2320 -3.2039 -3.1743 -3.1573 -2.8812 -2.8647 -2.8038 -2.7530 + -2.3200 -2.2480 -2.2477 -2.1931 -2.0688 -2.0453 -1.9320 -1.8172 + -1.4000 -1.3861 -0.8795 -0.8296 -0.3984 -0.3333 -0.0405 -0.0164 + 0.2703 0.2747 0.4265 0.4297 0.4975 0.5314 0.6069 0.6429 + 0.7961 0.8315 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7796 -12.7622 -11.8552 -11.8361 -11.7729 -11.7607 -11.3561 -11.3274 + -10.9539 -10.9328 -10.6736 -10.6611 -10.4741 -10.4198 -9.9537 -9.9355 + -9.9207 -9.8853 -9.6830 -9.6165 -9.5104 -9.4282 -8.9960 -8.9617 + -8.2878 -8.2686 -8.1200 -8.1045 -7.8440 -7.7768 -7.4405 -7.4135 + -7.2302 -7.2139 -6.8970 -6.8056 -6.5687 -6.4847 -5.8727 -5.8544 + -5.7184 -5.7127 -5.6888 -5.6620 -5.4340 -5.4026 -5.1970 -5.1666 + -5.0593 -5.0486 -4.8369 -4.8308 -4.6977 -4.6699 -4.4427 -4.4184 + -4.3712 -4.3561 -4.2327 -4.2156 -4.0018 -3.9941 -3.9806 -3.9493 + -3.7989 -3.7798 -3.7378 -3.7315 -3.5616 -3.5356 -3.4796 -3.4687 + -3.2946 -3.2739 -3.1645 -3.1482 -3.1254 -3.1213 -2.9497 -2.8783 + -2.7405 -2.6946 -2.5913 -2.4874 -2.2239 -2.1589 -1.9381 -1.9162 + -0.9559 -0.9319 -0.8103 -0.7631 -0.0692 -0.0063 0.3368 0.3796 + 0.5164 0.5349 0.7199 0.7348 0.8013 0.8415 0.8850 0.8987 + 1.1494 1.1740 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.3997 -12.3930 -12.3859 -12.3550 -11.4840 -11.4822 -11.4623 -11.4251 + -11.0676 -11.0418 -11.0296 -11.0140 -10.2166 -10.1808 -10.1549 -10.1304 + -9.6153 -9.6065 -9.5760 -9.5503 -9.4391 -9.3927 -9.3517 -9.3274 + -8.1505 -8.1056 -8.0585 -7.9833 -7.7087 -7.6937 -7.5346 -7.5022 + -6.7058 -6.6706 -6.6225 -6.6210 -6.1616 -6.1374 -5.9730 -5.9708 + -5.5846 -5.5669 -5.4482 -5.4411 -5.3296 -5.3026 -5.1443 -5.1331 + -5.0903 -5.0675 -4.8072 -4.8019 -4.7333 -4.7318 -4.6796 -4.6760 + -4.6504 -4.6494 -4.6260 -4.6155 -4.3892 -4.3836 -4.3067 -4.2543 + -4.0782 -4.0684 -4.0137 -3.9965 -3.6333 -3.6009 -3.4996 -3.4752 + -3.4520 -3.4353 -3.2655 -3.2172 -3.1517 -3.1294 -3.1143 -3.0286 + -2.9771 -2.8995 -2.7505 -2.6998 -1.9785 -1.8999 -1.8703 -1.8415 + -0.9149 -0.8416 -0.7552 -0.7094 0.3987 0.4570 0.4637 0.5484 + 0.6092 0.6753 0.7088 0.7427 0.9782 0.9997 1.0663 1.0975 + 1.1187 1.1602 + + the Fermi energy is -1.6138 ev + +! total energy = -474.25480351 Ry + Harris-Foulkes estimate = -474.25480351 Ry + estimated scf accuracy < 6.5E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2965.86074526 Ry + hartree contribution = 1514.76026810 Ry + xc contribution = -255.45006092 Ry + ewald contribution = 1232.29573521 Ry + smearing contrib. (-TS) = -0.00000063 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 3.815E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00263695 -0.02326570 0.00785860 + atom 2 type 2 force = -0.00263691 0.02326573 0.00785860 + atom 3 type 2 force = 0.00211049 -0.02363647 0.00835199 + atom 4 type 2 force = 0.00211050 0.02363646 0.00835196 + atom 5 type 2 force = 0.00194467 -0.02339376 0.00813533 + atom 6 type 2 force = 0.00194460 0.02339380 0.00813536 + atom 7 type 2 force = -0.00217465 -0.02332160 0.00798659 + atom 8 type 2 force = -0.00217476 0.02332160 0.00798660 + atom 9 type 2 force = 0.00115310 -0.02362757 0.00839232 + atom 10 type 2 force = 0.00115314 0.02362761 0.00839237 + atom 11 type 2 force = -0.00116872 -0.02371057 0.00848005 + atom 12 type 2 force = -0.00116873 0.02371056 0.00848002 + atom 13 type 2 force = -0.00208480 -0.02360824 0.00824744 + atom 14 type 2 force = -0.00208476 0.02360827 0.00824751 + atom 15 type 2 force = 0.00211127 -0.02327125 0.00794201 + atom 16 type 2 force = 0.00211133 0.02327122 0.00794196 + atom 17 type 1 force = 0.00730684 -0.00000008 -0.00481757 + atom 18 type 1 force = -0.00714489 0.00000018 -0.00275218 + atom 19 type 1 force = 0.00434002 0.00000014 -0.00273861 + atom 20 type 1 force = -0.00515598 -0.00000023 -0.00439528 + atom 21 type 1 force = 0.00700065 -0.00000021 -0.00339368 + atom 22 type 1 force = -0.00594823 0.00000015 -0.00495472 + atom 23 type 1 force = 0.00573272 0.00000003 -0.00535409 + atom 24 type 1 force = -0.00425208 -0.00000023 -0.00332731 + atom 25 type 1 force = -0.00669549 -0.00000113 -0.03741067 + atom 26 type 1 force = 0.00138848 0.00000175 -0.01455121 + atom 27 type 1 force = 0.00684641 -0.00000197 -0.03627583 + atom 28 type 1 force = 0.00110597 0.00000073 -0.01298663 + atom 29 type 1 force = 0.00382733 0.00000039 -0.03496044 + atom 30 type 1 force = -0.00205642 -0.00000058 -0.01656270 + atom 31 type 1 force = -0.00820835 0.00000145 -0.03912287 + atom 32 type 1 force = -0.00111849 -0.00000033 -0.01155285 + atom 33 type 1 force = 0.00082829 0.00796637 0.01935269 + atom 34 type 1 force = 0.00099980 -0.00786689 0.02063973 + atom 35 type 1 force = -0.00137733 0.00681805 0.02324078 + atom 36 type 1 force = -0.00137635 -0.00682080 0.02324413 + atom 37 type 1 force = 0.00162527 0.00271269 0.02348040 + atom 38 type 1 force = 0.00162698 -0.00271167 0.02348411 + atom 39 type 1 force = 0.00099996 0.00786982 0.02064326 + atom 40 type 1 force = 0.00082940 -0.00796819 0.01935208 + atom 41 type 1 force = -0.03964228 -0.00816326 0.02093710 + atom 42 type 1 force = -0.02782714 0.00418878 0.01593896 + atom 43 type 1 force = 0.02653114 0.00298003 0.01347569 + atom 44 type 1 force = 0.02653056 -0.00298137 0.01347430 + atom 45 type 1 force = 0.02910316 0.01010490 0.01235880 + atom 46 type 1 force = 0.02910010 -0.01010555 0.01235413 + atom 47 type 1 force = -0.02782898 -0.00418750 0.01593699 + atom 48 type 1 force = -0.03964392 0.00816276 0.02093979 + atom 49 type 1 force = 0.02104614 0.00000110 -0.01719766 + atom 50 type 1 force = -0.02091112 -0.00000194 -0.02153355 + atom 51 type 1 force = -0.01531970 0.00000062 -0.03000049 + atom 52 type 1 force = 0.01216781 0.00000069 -0.02165357 + atom 53 type 1 force = 0.00967345 -0.00000074 -0.02227882 + atom 54 type 1 force = -0.00391093 -0.00000009 -0.02491090 + atom 55 type 1 force = -0.01364907 0.00000130 -0.02234537 + atom 56 type 1 force = 0.03494746 0.00000076 -0.03456467 + + Total force = 0.148699 Total SCF correction = 0.000109 + + number of scf cycles = 43 + number of bfgs steps = 41 + + energy old = -474.2546516251 Ry + energy new = -474.2548035079 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + new trust radius = 0.0119404850 bohr + new conv_thr = 0.0000000030 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.625243258 0.374407738 0.172142791 +Si 0.123968411 0.125313496 0.172134465 +Si 0.375559941 0.124360530 0.176023458 +Si 0.375559962 0.375639833 0.176023169 +Si 0.874632387 0.124767440 0.175787478 +Si 0.874632202 0.375232413 0.175787519 +Si 0.123968786 0.374686093 0.172134334 +Si 0.625242924 0.125592549 0.172142521 +Si 0.749462870 0.382082802 0.265791598 +Si 0.249593503 0.130354859 0.265391945 +Si 0.500614476 0.131267455 0.266644790 +Si 0.500614643 0.368733455 0.266645053 +Si -0.000459051 0.116666267 0.266137648 +Si -0.000458497 0.383332602 0.266138200 +Si 0.249593891 0.369644640 0.265392559 +Si 0.749462873 0.117917235 0.265790749 +Si 0.030104480 -0.000000492 0.368540062 +Si 0.192164694 -0.000000026 0.323626704 +Si 0.062055300 0.249999251 0.319240006 +Si 0.209543578 0.249999387 0.364886237 +Si 0.560265413 0.000000546 0.321336334 +Si 0.713646147 0.000000352 0.368432598 +Si 0.535896286 0.249999907 0.369245510 +Si 0.681162275 0.249999740 0.320590390 + + + + Writing output data file si.save + Check: negative starting charge= -0.004295 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004294 + + negative rho (up, down): 3.810E-03 0.000E+00 + + total cpu time spent up to now is 11494.9 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.3 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.01E-08, avg # of iterations = 3.8 + + negative rho (up, down): 3.811E-03 0.000E+00 + + total cpu time spent up to now is 11533.4 secs + + total energy = -474.25481373 Ry + Harris-Foulkes estimate = -474.25482486 Ry + estimated scf accuracy < 0.00002009 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.14E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.811E-03 0.000E+00 + + total cpu time spent up to now is 11552.7 secs + + total energy = -474.25481247 Ry + Harris-Foulkes estimate = -474.25482786 Ry + estimated scf accuracy < 0.00003440 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.14E-08, avg # of iterations = 2.8 + + negative rho (up, down): 3.811E-03 0.000E+00 + + total cpu time spent up to now is 11570.5 secs + + total energy = -474.25481887 Ry + Harris-Foulkes estimate = -474.25482178 Ry + estimated scf accuracy < 0.00000716 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.07E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.811E-03 0.000E+00 + + total cpu time spent up to now is 11588.2 secs + + total energy = -474.25481972 Ry + Harris-Foulkes estimate = -474.25482169 Ry + estimated scf accuracy < 0.00000675 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.83E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.811E-03 0.000E+00 + + total cpu time spent up to now is 11603.7 secs + + total energy = -474.25482056 Ry + Harris-Foulkes estimate = -474.25482094 Ry + estimated scf accuracy < 0.00000107 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.07E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.812E-03 0.000E+00 + + total cpu time spent up to now is 11621.1 secs + + total energy = -474.25482075 Ry + Harris-Foulkes estimate = -474.25482087 Ry + estimated scf accuracy < 0.00000037 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.10E-10, avg # of iterations = 2.3 + + negative rho (up, down): 3.812E-03 0.000E+00 + + total cpu time spent up to now is 11637.1 secs + + total energy = -474.25482080 Ry + Harris-Foulkes estimate = -474.25482081 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.65E-11, avg # of iterations = 3.5 + + negative rho (up, down): 3.812E-03 0.000E+00 + + total cpu time spent up to now is 11655.7 secs + + total energy = -474.25482081 Ry + Harris-Foulkes estimate = -474.25482081 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.21E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.812E-03 0.000E+00 + + total cpu time spent up to now is 11671.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0219 -12.6728 -12.3473 -11.7801 -11.3649 -11.2768 -11.2283 -11.2030 + -10.8372 -10.7712 -10.7123 -10.7108 -10.5994 -10.5443 -10.2274 -9.9771 + -9.8711 -9.8249 -9.7581 -9.6141 -9.3738 -9.3616 -9.2000 -8.9431 + -8.2352 -8.0386 -7.9991 -7.9355 -7.8209 -7.7908 -7.7827 -7.7586 + -7.7218 -7.4271 -7.2246 -7.0201 -6.7017 -6.4874 -6.2841 -6.2643 + -6.2100 -6.0852 -5.8177 -5.3399 -5.3097 -5.1112 -5.0950 -5.0381 + -5.0204 -4.8499 -4.7752 -4.6777 -4.5465 -4.4825 -4.4379 -4.3670 + -4.3114 -4.2694 -4.1291 -4.0568 -3.9970 -3.9018 -3.8854 -3.8689 + -3.7124 -3.7055 -3.6815 -3.6120 -3.4479 -3.3234 -3.3112 -3.2404 + -3.1319 -3.0896 -3.0113 -2.9570 -2.8856 -2.7069 -2.5842 -2.4001 + -2.3254 -2.2512 -2.2023 -2.1894 -2.0941 -2.0715 -1.9593 -1.7935 + -1.4328 -1.3742 -0.8765 -0.8279 -0.4317 -0.4285 -0.2613 -0.1443 + 0.0556 0.1421 0.2103 0.3004 0.3267 0.3684 0.6065 0.6930 + 0.7846 0.8031 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8906 -12.5377 -12.2214 -11.9023 -11.6626 -11.4975 -11.2874 -11.2523 + -11.1386 -10.9995 -10.7360 -10.5584 -10.4253 -10.3356 -10.2142 -10.1121 + -9.8055 -9.6847 -9.6092 -9.5929 -9.4955 -9.4565 -9.3175 -8.5075 + -8.4397 -8.3812 -8.2060 -8.0980 -7.9542 -7.7128 -7.3696 -7.2828 + -7.2227 -7.1907 -7.0811 -6.6314 -6.5961 -6.4388 -5.8141 -5.7876 + -5.7828 -5.7683 -5.7108 -5.5093 -5.4071 -5.3538 -5.3033 -5.1873 + -5.0697 -5.0441 -4.9760 -4.8496 -4.7149 -4.6871 -4.5297 -4.4992 + -4.4325 -4.3513 -4.3056 -4.2804 -4.2626 -4.0125 -4.0029 -3.9318 + -3.8089 -3.7964 -3.6816 -3.5518 -3.4976 -3.4864 -3.4468 -3.4403 + -3.3509 -3.2944 -3.2623 -3.1621 -3.1270 -3.0312 -2.8161 -2.7663 + -2.6802 -2.4904 -2.3690 -2.3120 -2.2429 -2.1612 -1.9730 -1.9211 + -0.9962 -0.9218 -0.8231 -0.7492 -0.1583 -0.0894 -0.0005 0.0450 + 0.2598 0.3888 0.5028 0.5914 0.7694 0.8594 0.8948 0.9490 + 1.0450 1.0671 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5156 -12.4950 -12.1682 -12.1047 -11.8702 -11.8339 -11.3625 -11.3239 + -10.9663 -10.9092 -10.7817 -10.7678 -10.5075 -10.4771 -10.0943 -10.0469 + -9.8148 -9.7887 -9.6333 -9.5200 -9.4318 -9.3678 -9.1456 -9.0730 + -8.1748 -8.1564 -8.1021 -8.0086 -7.7605 -7.7574 -7.5138 -7.4709 + -6.6097 -6.6044 -6.5526 -6.4924 -6.3513 -6.2599 -5.8219 -5.7887 + -5.6677 -5.6474 -5.3525 -5.3246 -5.3064 -5.2864 -5.1046 -5.0973 + -5.0896 -5.0840 -4.9923 -4.9753 -4.9090 -4.8805 -4.7988 -4.7908 + -4.6414 -4.6391 -4.5497 -4.5463 -4.5257 -4.5155 -4.2852 -4.2175 + -4.1540 -4.1098 -3.8141 -3.7898 -3.6895 -3.6651 -3.4977 -3.4684 + -3.3536 -3.3450 -3.2621 -3.2050 -3.1835 -3.1187 -3.0960 -3.0832 + -3.0311 -2.9816 -2.3036 -2.2926 -1.9880 -1.9107 -1.8853 -1.8592 + -0.9055 -0.8335 -0.7638 -0.7109 -0.0306 0.0241 0.2828 0.3503 + 0.3853 0.4591 0.4804 0.5804 1.0045 1.0068 1.0727 1.0810 + 1.1424 1.1533 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9122 -12.8965 -11.9816 -11.9558 -11.4672 -11.4367 -11.1043 -11.0868 + -11.0848 -11.0793 -10.5952 -10.5362 -10.1532 -10.1340 -10.0509 -10.0418 + -10.0314 -10.0281 -9.8850 -9.7991 -9.7785 -9.6833 -8.5438 -8.5378 + -8.2597 -8.2230 -8.0111 -7.9934 -7.8243 -7.7827 -7.7759 -7.7402 + -7.7391 -7.7028 -7.1482 -7.0586 -6.6236 -6.5613 -6.2806 -6.2702 + -6.1713 -6.1662 -5.6857 -5.6489 -5.1375 -5.0998 -5.0593 -5.0267 + -4.9442 -4.9253 -4.7187 -4.6805 -4.5966 -4.5891 -4.3315 -4.3103 + -4.2367 -4.2232 -4.0277 -4.0134 -3.9399 -3.9081 -3.6826 -3.6661 + -3.6609 -3.6436 -3.5484 -3.5175 -3.4467 -3.4206 -3.3843 -3.3627 + -3.2336 -3.2047 -3.1750 -3.1585 -2.8823 -2.8665 -2.8033 -2.7568 + -2.3179 -2.2482 -2.2473 -2.1937 -2.0681 -2.0422 -1.9327 -1.8137 + -1.4005 -1.3875 -0.8797 -0.8303 -0.3992 -0.3372 -0.0412 -0.0169 + 0.2704 0.2759 0.4265 0.4290 0.4971 0.5310 0.6079 0.6426 + 0.7976 0.8331 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7802 -12.7648 -11.8578 -11.8386 -11.7734 -11.7626 -11.3565 -11.3281 + -10.9546 -10.9352 -10.6744 -10.6620 -10.4741 -10.4194 -9.9539 -9.9369 + -9.9205 -9.8871 -9.6846 -9.6178 -9.5117 -9.4331 -8.9964 -8.9615 + -8.2876 -8.2692 -8.1204 -8.1052 -7.8451 -7.7816 -7.4413 -7.4124 + -7.2311 -7.2146 -6.8948 -6.8066 -6.5684 -6.4859 -5.8726 -5.8554 + -5.7191 -5.7127 -5.6889 -5.6648 -5.4343 -5.4050 -5.1965 -5.1665 + -5.0607 -5.0488 -4.8376 -4.8329 -4.6976 -4.6716 -4.4432 -4.4201 + -4.3719 -4.3578 -4.2327 -4.2152 -4.0033 -3.9950 -3.9831 -3.9507 + -3.8004 -3.7794 -3.7387 -3.7323 -3.5620 -3.5382 -3.4804 -3.4688 + -3.2952 -3.2729 -3.1652 -3.1487 -3.1254 -3.1224 -2.9491 -2.8804 + -2.7406 -2.6973 -2.5914 -2.4858 -2.2216 -2.1594 -1.9360 -1.9145 + -0.9566 -0.9336 -0.8117 -0.7642 -0.0696 -0.0104 0.3391 0.3813 + 0.5168 0.5376 0.7193 0.7337 0.8010 0.8405 0.8849 0.8995 + 1.1513 1.1754 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4017 -12.3946 -12.3858 -12.3579 -11.4860 -11.4839 -11.4635 -11.4284 + -11.0682 -11.0418 -11.0303 -11.0146 -10.2162 -10.1814 -10.1552 -10.1304 + -9.6163 -9.6060 -9.5770 -9.5515 -9.4409 -9.3929 -9.3533 -9.3299 + -8.1511 -8.1076 -8.0599 -7.9876 -7.7084 -7.6943 -7.5356 -7.5025 + -6.7041 -6.6716 -6.6237 -6.6224 -6.1630 -6.1368 -5.9746 -5.9714 + -5.5842 -5.5670 -5.4478 -5.4412 -5.3303 -5.3030 -5.1463 -5.1335 + -5.0902 -5.0686 -4.8075 -4.8034 -4.7345 -4.7334 -4.6796 -4.6774 + -4.6517 -4.6512 -4.6276 -4.6161 -4.3896 -4.3840 -4.3080 -4.2555 + -4.0786 -4.0691 -4.0147 -3.9965 -3.6314 -3.6003 -3.4973 -3.4770 + -3.4523 -3.4364 -3.2698 -3.2185 -3.1528 -3.1297 -3.1140 -3.0289 + -2.9775 -2.8987 -2.7532 -2.7019 -1.9751 -1.8948 -1.8681 -1.8467 + -0.9120 -0.8432 -0.7593 -0.7118 0.4017 0.4553 0.4627 0.5484 + 0.6065 0.6781 0.7064 0.7425 0.9796 0.9983 1.0675 1.0973 + 1.1180 1.1598 + + the Fermi energy is -1.6126 ev + +! total energy = -474.25482081 Ry + Harris-Foulkes estimate = -474.25482081 Ry + estimated scf accuracy < 2.2E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2966.28225372 Ry + hartree contribution = 1514.96979179 Ry + xc contribution = -255.45477530 Ry + ewald contribution = 1232.51241713 Ry + smearing contrib. (-TS) = -0.00000071 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 3.812E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00263026 -0.02326777 0.00787039 + atom 2 type 2 force = -0.00263023 0.02326779 0.00787040 + atom 3 type 2 force = 0.00210414 -0.02363934 0.00836276 + atom 4 type 2 force = 0.00210414 0.02363931 0.00836273 + atom 5 type 2 force = 0.00195294 -0.02338454 0.00812047 + atom 6 type 2 force = 0.00195288 0.02338457 0.00812051 + atom 7 type 2 force = -0.00219126 -0.02332114 0.00799621 + atom 8 type 2 force = -0.00219135 0.02332113 0.00799624 + atom 9 type 2 force = 0.00116957 -0.02362500 0.00838720 + atom 10 type 2 force = 0.00116961 0.02362503 0.00838726 + atom 11 type 2 force = -0.00116394 -0.02370611 0.00847516 + atom 12 type 2 force = -0.00116396 0.02370609 0.00847513 + atom 13 type 2 force = -0.00211627 -0.02360982 0.00825828 + atom 14 type 2 force = -0.00211623 0.02360984 0.00825833 + atom 15 type 2 force = 0.00216115 -0.02327441 0.00795005 + atom 16 type 2 force = 0.00216119 0.02327440 0.00795001 + atom 17 type 1 force = 0.00730256 -0.00000013 -0.00486313 + atom 18 type 1 force = -0.00714866 0.00000016 -0.00278372 + atom 19 type 1 force = 0.00433357 0.00000018 -0.00278041 + atom 20 type 1 force = -0.00518887 -0.00000020 -0.00445944 + atom 21 type 1 force = 0.00710952 -0.00000018 -0.00336749 + atom 22 type 1 force = -0.00610102 0.00000011 -0.00497142 + atom 23 type 1 force = 0.00578236 0.00000001 -0.00530347 + atom 24 type 1 force = -0.00430208 -0.00000020 -0.00335106 + atom 25 type 1 force = -0.00668043 -0.00000127 -0.03727367 + atom 26 type 1 force = 0.00125421 0.00000173 -0.01470514 + atom 27 type 1 force = 0.00701544 -0.00000172 -0.03670445 + atom 28 type 1 force = 0.00087159 0.00000071 -0.01293564 + atom 29 type 1 force = 0.00387635 0.00000040 -0.03478451 + atom 30 type 1 force = -0.00185676 -0.00000068 -0.01712580 + atom 31 type 1 force = -0.00814545 0.00000169 -0.03938364 + atom 32 type 1 force = -0.00104637 -0.00000022 -0.01166839 + atom 33 type 1 force = 0.00007203 0.00837593 0.01892317 + atom 34 type 1 force = 0.00097154 -0.00793321 0.02075354 + atom 35 type 1 force = -0.00117710 0.00718358 0.02330994 + atom 36 type 1 force = -0.00117629 -0.00718625 0.02331336 + atom 37 type 1 force = 0.00113174 0.00334865 0.02385194 + atom 38 type 1 force = 0.00113396 -0.00334774 0.02385520 + atom 39 type 1 force = 0.00097156 0.00793597 0.02075645 + atom 40 type 1 force = 0.00007266 -0.00837799 0.01892285 + atom 41 type 1 force = -0.03902634 -0.00803605 0.02153484 + atom 42 type 1 force = -0.02804024 0.00431704 0.01590288 + atom 43 type 1 force = 0.02697605 0.00247324 0.01389786 + atom 44 type 1 force = 0.02697523 -0.00247475 0.01389680 + atom 45 type 1 force = 0.02940830 0.00957707 0.01263960 + atom 46 type 1 force = 0.02940509 -0.00957755 0.01263503 + atom 47 type 1 force = -0.02804146 -0.00431595 0.01590091 + atom 48 type 1 force = -0.03902732 0.00803533 0.02153723 + atom 49 type 1 force = 0.02039489 0.00000106 -0.01699329 + atom 50 type 1 force = -0.02041374 -0.00000175 -0.02172963 + atom 51 type 1 force = -0.01590334 0.00000050 -0.03046574 + atom 52 type 1 force = 0.01283661 0.00000072 -0.02167229 + atom 53 type 1 force = 0.00929058 -0.00000065 -0.02304120 + atom 54 type 1 force = -0.00356165 -0.00000006 -0.02485970 + atom 55 type 1 force = -0.01453410 0.00000147 -0.02220516 + atom 56 type 1 force = 0.03561329 0.00000100 -0.03504433 + + Total force = 0.149547 Total SCF correction = 0.000079 + + number of scf cycles = 44 + number of bfgs steps = 42 + + energy old = -474.2548035079 Ry + energy new = -474.2548208082 Ry + + CASE: energy _new < energy _old + + + WARNING: info=168 for Hessian + uphill step: resetting bfgs history + + new trust radius = 0.0262690670 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.625244554 0.374558376 0.172483118 +Si 0.123985884 0.125170820 0.172507710 +Si 0.375538771 0.124489724 0.176442679 +Si 0.375538807 0.375510591 0.176442452 +Si 0.874652741 0.124827664 0.176216447 +Si 0.874652596 0.375172205 0.176216546 +Si 0.123986259 0.374828819 0.172507631 +Si 0.625244231 0.125441874 0.172482842 +Si 0.748760995 0.381938276 0.266178895 +Si 0.249089209 0.130432499 0.265677953 +Si 0.501099631 0.131311935 0.266894738 +Si 0.501099783 0.368688948 0.266894982 +Si 0.000069847 0.116838508 0.266364967 +Si 0.000070344 0.383160353 0.266365437 +Si 0.249089575 0.369567019 0.265678532 +Si 0.748760981 0.118061748 0.266178089 +Si 0.030471275 -0.000000473 0.368234444 +Si 0.191797560 -0.000000058 0.323235905 +Si 0.061769284 0.249999260 0.318692090 +Si 0.209774440 0.249999399 0.364496469 +Si 0.560432501 0.000000534 0.320921946 +Si 0.713582092 0.000000351 0.367985505 +Si 0.535634896 0.249999933 0.368846158 +Si 0.681802768 0.249999758 0.319960129 + + + + Writing output data file si.save + Check: negative starting charge= -0.004294 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004303 + + negative rho (up, down): 3.812E-03 0.000E+00 + + total cpu time spent up to now is 11676.9 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.5 + + negative rho (up, down): 3.811E-03 0.000E+00 + + total cpu time spent up to now is 11706.2 secs + + total energy = -474.26565204 Ry + Harris-Foulkes estimate = -474.26576243 Ry + estimated scf accuracy < 0.00022818 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.30E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.811E-03 0.000E+00 + + total cpu time spent up to now is 11725.8 secs + + total energy = -474.26559169 Ry + Harris-Foulkes estimate = -474.26581958 Ry + estimated scf accuracy < 0.00056090 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.30E-07, avg # of iterations = 3.5 + + negative rho (up, down): 3.811E-03 0.000E+00 + + total cpu time spent up to now is 11744.7 secs + + total energy = -474.26567445 Ry + Harris-Foulkes estimate = -474.26576688 Ry + estimated scf accuracy < 0.00033377 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.30E-07, avg # of iterations = 2.3 + + negative rho (up, down): 3.811E-03 0.000E+00 + + total cpu time spent up to now is 11760.6 secs + + total energy = -474.26571732 Ry + Harris-Foulkes estimate = -474.26573440 Ry + estimated scf accuracy < 0.00005118 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.91E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.812E-03 0.000E+00 + + total cpu time spent up to now is 11777.9 secs + + total energy = -474.26572519 Ry + Harris-Foulkes estimate = -474.26572910 Ry + estimated scf accuracy < 0.00000927 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.27E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.812E-03 0.000E+00 + + total cpu time spent up to now is 11795.6 secs + + total energy = -474.26572673 Ry + Harris-Foulkes estimate = -474.26572826 Ry + estimated scf accuracy < 0.00000482 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.74E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.812E-03 0.000E+00 + + total cpu time spent up to now is 11811.7 secs + + total energy = -474.26572741 Ry + Harris-Foulkes estimate = -474.26572765 Ry + estimated scf accuracy < 0.00000067 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.78E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.812E-03 0.000E+00 + + total cpu time spent up to now is 11829.1 secs + + total energy = -474.26572753 Ry + Harris-Foulkes estimate = -474.26572760 Ry + estimated scf accuracy < 0.00000021 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.21E-10, avg # of iterations = 2.5 + + negative rho (up, down): 3.812E-03 0.000E+00 + + total cpu time spent up to now is 11845.1 secs + + total energy = -474.26572757 Ry + Harris-Foulkes estimate = -474.26572758 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.12E-12, avg # of iterations = 3.0 + + negative rho (up, down): 3.812E-03 0.000E+00 + + total cpu time spent up to now is 11864.2 secs + + total energy = -474.26572757 Ry + Harris-Foulkes estimate = -474.26572758 Ry + estimated scf accuracy < 6.0E-09 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.41E-12, avg # of iterations = 2.0 + + negative rho (up, down): 3.812E-03 0.000E+00 + + total cpu time spent up to now is 11880.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0308 -12.6976 -12.3298 -11.7935 -11.3738 -11.2588 -11.2411 -11.1994 + -10.8463 -10.8067 -10.7161 -10.7027 -10.5813 -10.5634 -10.2344 -9.9854 + -9.8754 -9.8339 -9.7679 -9.6236 -9.3668 -9.3599 -9.1885 -8.9660 + -8.2337 -8.0330 -7.9863 -7.9274 -7.8233 -7.8136 -7.7859 -7.7774 + -7.7385 -7.4265 -7.2186 -7.0359 -6.6962 -6.5004 -6.2861 -6.2648 + -6.2103 -6.0840 -5.8205 -5.3366 -5.3057 -5.1006 -5.0908 -5.0384 + -5.0167 -4.8435 -4.7796 -4.6797 -4.5420 -4.4776 -4.4348 -4.3632 + -4.3193 -4.2758 -4.1271 -4.0645 -3.9878 -3.9189 -3.8885 -3.8795 + -3.7224 -3.7073 -3.6822 -3.6313 -3.4522 -3.3410 -3.3136 -3.2581 + -3.1194 -3.0884 -3.0041 -2.9325 -2.8801 -2.7132 -2.5799 -2.4035 + -2.3310 -2.2556 -2.2076 -2.1959 -2.0968 -2.0699 -2.0047 -1.8406 + -1.4469 -1.3936 -0.8656 -0.8214 -0.4316 -0.4303 -0.2503 -0.1349 + 0.0606 0.1537 0.2197 0.3020 0.3453 0.3766 0.6001 0.7042 + 0.7872 0.8051 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.8992 -12.5623 -12.2041 -11.9077 -11.6767 -11.5211 -11.2715 -11.2612 + -11.1220 -11.0110 -10.7436 -10.5685 -10.4464 -10.3310 -10.1987 -10.1200 + -9.7987 -9.6833 -9.6179 -9.5978 -9.5054 -9.4701 -9.3409 -8.5193 + -8.4437 -8.3840 -8.1996 -8.0925 -7.9464 -7.7112 -7.3792 -7.2813 + -7.2198 -7.1889 -7.0973 -6.6335 -6.6051 -6.4492 -5.8123 -5.7902 + -5.7842 -5.7700 -5.7122 -5.5046 -5.4071 -5.3475 -5.3078 -5.1876 + -5.0694 -5.0503 -4.9725 -4.8541 -4.7150 -4.6900 -4.5427 -4.4992 + -4.4238 -4.3502 -4.3056 -4.2940 -4.2725 -4.0160 -4.0059 -3.9307 + -3.7974 -3.7950 -3.6727 -3.5522 -3.4963 -3.4885 -3.4550 -3.4486 + -3.3489 -3.3076 -3.2703 -3.1562 -3.1317 -3.0351 -2.8186 -2.7627 + -2.7112 -2.5291 -2.3735 -2.3182 -2.2494 -2.1686 -1.9728 -1.9175 + -0.9940 -0.9206 -0.8201 -0.7458 -0.1615 -0.0854 0.0094 0.0427 + 0.2733 0.3913 0.5086 0.6035 0.7692 0.8722 0.9031 0.9444 + 1.0415 1.0748 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5235 -12.5025 -12.1894 -12.1322 -11.8495 -11.8204 -11.3759 -11.3399 + -10.9718 -10.9222 -10.7628 -10.7515 -10.5098 -10.4823 -10.1088 -10.0632 + -9.8229 -9.8052 -9.6234 -9.5267 -9.4275 -9.3741 -9.1506 -9.0897 + -8.1647 -8.1503 -8.1002 -8.0243 -7.7738 -7.7662 -7.5065 -7.4711 + -6.6106 -6.6018 -6.5454 -6.5004 -6.3391 -6.2599 -5.8303 -5.7981 + -5.6691 -5.6511 -5.3597 -5.3337 -5.3256 -5.3060 -5.1075 -5.0966 + -5.0906 -5.0864 -4.9886 -4.9728 -4.9039 -4.8781 -4.7991 -4.7951 + -4.6356 -4.6343 -4.5413 -4.5358 -4.5277 -4.5194 -4.2824 -4.2265 + -4.1563 -4.1182 -3.8164 -3.7933 -3.7115 -3.6869 -3.4947 -3.4743 + -3.3550 -3.3501 -3.2669 -3.2098 -3.1937 -3.1106 -3.1098 -3.0787 + -3.0357 -2.9970 -2.3094 -2.2986 -1.9861 -1.9110 -1.8888 -1.8575 + -0.8979 -0.8243 -0.7623 -0.7113 -0.0250 0.0238 0.2947 0.3528 + 0.4061 0.4684 0.4850 0.5729 1.0103 1.0104 1.0780 1.0867 + 1.1448 1.1519 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9240 -12.9069 -11.9821 -11.9572 -11.4674 -11.4395 -11.1178 -11.1000 + -11.0809 -11.0753 -10.6068 -10.5546 -10.1552 -10.1340 -10.0505 -10.0433 + -10.0344 -10.0309 -9.8882 -9.8096 -9.7815 -9.6972 -8.5357 -8.5298 + -8.2695 -8.2360 -8.0123 -7.9919 -7.8192 -7.7862 -7.7851 -7.7508 + -7.7386 -7.7162 -7.1495 -7.0721 -6.6211 -6.5687 -6.2816 -6.2717 + -6.1696 -6.1661 -5.6832 -5.6490 -5.1302 -5.0959 -5.0581 -5.0275 + -4.9431 -4.9239 -4.7173 -4.6805 -4.5952 -4.5894 -4.3237 -4.3051 + -4.2368 -4.2255 -4.0274 -4.0168 -3.9433 -3.9129 -3.6970 -3.6812 + -3.6644 -3.6476 -3.5640 -3.5353 -3.4458 -3.4229 -3.3820 -3.3607 + -3.2323 -3.2065 -3.1836 -3.1691 -2.8718 -2.8562 -2.7955 -2.7539 + -2.3196 -2.2523 -2.2523 -2.2013 -2.0696 -2.0426 -1.9686 -1.8680 + -1.4171 -1.4049 -0.8679 -0.8224 -0.3880 -0.3320 -0.0303 -0.0063 + 0.2770 0.2809 0.4345 0.4395 0.5027 0.5337 0.6046 0.6376 + 0.8053 0.8345 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.7917 -12.7750 -11.8590 -11.8389 -11.7832 -11.7699 -11.3563 -11.3305 + -10.9673 -10.9478 -10.6633 -10.6512 -10.4834 -10.4353 -9.9544 -9.9366 + -9.9249 -9.8911 -9.6826 -9.6243 -9.5247 -9.4487 -9.0031 -8.9723 + -8.2953 -8.2783 -8.1139 -8.1021 -7.8300 -7.7733 -7.4491 -7.4243 + -7.2276 -7.2171 -6.9023 -6.8233 -6.5663 -6.4963 -5.8703 -5.8549 + -5.7174 -5.7112 -5.6911 -5.6662 -5.4315 -5.4056 -5.2017 -5.1714 + -5.0540 -5.0440 -4.8419 -4.8373 -4.7105 -4.6835 -4.4402 -4.4189 + -4.3673 -4.3543 -4.2443 -4.2280 -3.9911 -3.9886 -3.9713 -3.9515 + -3.8071 -3.7893 -3.7357 -3.7296 -3.5620 -3.5396 -3.4817 -3.4728 + -3.3033 -3.2817 -3.1682 -3.1517 -3.1341 -3.1288 -2.9523 -2.8885 + -2.7443 -2.6943 -2.6143 -2.5254 -2.2259 -2.1642 -1.9360 -1.9119 + -0.9562 -0.9323 -0.8056 -0.7614 -0.0575 -0.0041 0.3450 0.3805 + 0.5225 0.5417 0.7205 0.7320 0.8093 0.8425 0.8902 0.9003 + 1.1560 1.1839 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4128 -12.4030 -12.3959 -12.3669 -11.4906 -11.4894 -11.4665 -11.4338 + -11.0636 -11.0407 -11.0270 -11.0172 -10.2214 -10.1872 -10.1647 -10.1428 + -9.6172 -9.6079 -9.5801 -9.5510 -9.4464 -9.3996 -9.3644 -9.3411 + -8.1438 -8.1026 -8.0661 -7.9978 -7.7130 -7.6973 -7.5358 -7.5080 + -6.7021 -6.6709 -6.6198 -6.6177 -6.1624 -6.1396 -5.9783 -5.9771 + -5.5866 -5.5708 -5.4542 -5.4463 -5.3391 -5.3151 -5.1574 -5.1496 + -5.0923 -5.0724 -4.8024 -4.7955 -4.7346 -4.7322 -4.6769 -4.6759 + -4.6458 -4.6409 -4.6241 -4.6151 -4.3900 -4.3856 -4.3106 -4.2623 + -4.0805 -4.0682 -4.0158 -4.0010 -3.6485 -3.6223 -3.5160 -3.4731 + -3.4719 -3.4374 -3.2562 -3.2167 -3.1668 -3.1395 -3.1146 -3.0438 + -2.9797 -2.9114 -2.7493 -2.7043 -1.9733 -1.8950 -1.8726 -1.8450 + -0.9034 -0.8334 -0.7579 -0.7130 0.4130 0.4691 0.4754 0.5539 + 0.6245 0.6859 0.7094 0.7402 0.9864 1.0046 1.0736 1.0993 + 1.1187 1.1552 + + the Fermi energy is -1.6403 ev + +! total energy = -474.26572757 Ry + Harris-Foulkes estimate = -474.26572757 Ry + estimated scf accuracy < 4.9E-10 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2967.55709696 Ry + hartree contribution = 1515.60055954 Ry + xc contribution = -255.48103815 Ry + ewald contribution = 1233.17184824 Ry + smearing contrib. (-TS) = -0.00000024 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 3.812E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00257094 -0.02326909 0.00787025 + atom 2 type 2 force = -0.00257091 0.02326912 0.00787026 + atom 3 type 2 force = 0.00200687 -0.02364078 0.00836655 + atom 4 type 2 force = 0.00200687 0.02364075 0.00836651 + atom 5 type 2 force = 0.00195904 -0.02337958 0.00810496 + atom 6 type 2 force = 0.00195897 0.02337960 0.00810501 + atom 7 type 2 force = -0.00217098 -0.02331698 0.00799018 + atom 8 type 2 force = -0.00217106 0.02331697 0.00799019 + atom 9 type 2 force = 0.00118755 -0.02362938 0.00838238 + atom 10 type 2 force = 0.00118758 0.02362940 0.00838243 + atom 11 type 2 force = -0.00118759 -0.02370965 0.00847150 + atom 12 type 2 force = -0.00118760 0.02370962 0.00847146 + atom 13 type 2 force = -0.00198690 -0.02361552 0.00828116 + atom 14 type 2 force = -0.00198686 0.02361554 0.00828121 + atom 15 type 2 force = 0.00209646 -0.02327805 0.00795124 + atom 16 type 2 force = 0.00209651 0.02327804 0.00795121 + atom 17 type 1 force = 0.00712129 -0.00000014 -0.00467860 + atom 18 type 1 force = -0.00685855 0.00000013 -0.00260333 + atom 19 type 1 force = 0.00442707 0.00000017 -0.00259454 + atom 20 type 1 force = -0.00522872 -0.00000017 -0.00428942 + atom 21 type 1 force = 0.00674225 -0.00000019 -0.00311880 + atom 22 type 1 force = -0.00588341 0.00000010 -0.00478344 + atom 23 type 1 force = 0.00576265 0.00000004 -0.00507567 + atom 24 type 1 force = -0.00435717 -0.00000017 -0.00314858 + atom 25 type 1 force = -0.00688391 -0.00000116 -0.03652289 + atom 26 type 1 force = 0.00115196 0.00000144 -0.01225783 + atom 27 type 1 force = 0.00704450 -0.00000137 -0.03485910 + atom 28 type 1 force = 0.00080618 0.00000061 -0.01154805 + atom 29 type 1 force = 0.00426943 0.00000026 -0.03421229 + atom 30 type 1 force = -0.00180700 -0.00000068 -0.01493049 + atom 31 type 1 force = -0.00804881 0.00000157 -0.03757615 + atom 32 type 1 force = -0.00103345 -0.00000008 -0.01000856 + atom 33 type 1 force = -0.00070411 0.00661156 0.01487045 + atom 34 type 1 force = 0.00122453 -0.00631191 0.01651453 + atom 35 type 1 force = -0.00112326 0.00592584 0.02229777 + atom 36 type 1 force = -0.00112264 -0.00592813 0.02230059 + atom 37 type 1 force = 0.00026559 0.00239092 0.02325197 + atom 38 type 1 force = 0.00026736 -0.00239021 0.02325438 + atom 39 type 1 force = 0.00122440 0.00631430 0.01651693 + atom 40 type 1 force = -0.00070354 -0.00661333 0.01487031 + atom 41 type 1 force = -0.03163485 -0.00658623 0.01833119 + atom 42 type 1 force = -0.02367653 0.00426842 0.01402683 + atom 43 type 1 force = 0.02249666 0.00276142 0.01191946 + atom 44 type 1 force = 0.02249612 -0.00276287 0.01191859 + atom 45 type 1 force = 0.02443329 0.00797005 0.01105283 + atom 46 type 1 force = 0.02443075 -0.00797032 0.01104906 + atom 47 type 1 force = -0.02367765 -0.00426761 0.01402518 + atom 48 type 1 force = -0.03163557 0.00658564 0.01833325 + atom 49 type 1 force = 0.02085129 0.00000079 -0.01525814 + atom 50 type 1 force = -0.02084253 -0.00000146 -0.01957222 + atom 51 type 1 force = -0.01112115 0.00000048 -0.02615420 + atom 52 type 1 force = 0.00894517 0.00000076 -0.01957576 + atom 53 type 1 force = 0.01032730 -0.00000064 -0.02030110 + atom 54 type 1 force = -0.00542932 -0.00000016 -0.02213806 + atom 55 type 1 force = -0.00917084 0.00000139 -0.02074953 + atom 56 type 1 force = 0.02798823 0.00000096 -0.02941307 + + Total force = 0.128316 Total SCF correction = 0.000026 + + number of scf cycles = 45 + number of bfgs steps = 43 + + energy old = -474.2548208082 Ry + energy new = -474.2657275744 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0394036005 bohr + new conv_thr = 0.0000000633 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.625200108 0.374772298 0.172962366 +Si 0.124038533 0.124965175 0.173045827 +Si 0.375496901 0.124688732 0.177275113 +Si 0.375496957 0.375311504 0.177274981 +Si 0.874643463 0.124897840 0.177094741 +Si 0.874643375 0.375102052 0.177094913 +Si 0.124038900 0.375034547 0.173045829 +Si 0.625199805 0.125227890 0.172962089 +Si 0.747713817 0.381718258 0.266809952 +Si 0.248279213 0.130595112 0.266173760 +Si 0.501861776 0.131424319 0.267307422 +Si 0.501861914 0.368576510 0.267307637 +Si 0.000895129 0.117108067 0.266753215 +Si 0.000895544 0.382890788 0.266753558 +Si 0.248279538 0.369404431 0.266174283 +Si 0.747713781 0.118281747 0.266809218 +Si 0.031281236 -0.000000449 0.367688245 +Si 0.190988557 -0.000000107 0.322533739 +Si 0.061450225 0.249999278 0.317785896 +Si 0.210030062 0.249999429 0.363792799 +Si 0.560851878 0.000000510 0.320204920 +Si 0.713331891 0.000000342 0.367197612 +Si 0.535403694 0.249999984 0.368083068 +Si 0.682704839 0.249999793 0.318958606 + + + + Writing output data file si.save + Check: negative starting charge= -0.004303 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004327 + + negative rho (up, down): 3.827E-03 0.000E+00 + + total cpu time spent up to now is 11886.6 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 4.8 + + negative rho (up, down): 3.823E-03 0.000E+00 + + total cpu time spent up to now is 11917.6 secs + + total energy = -474.28019001 Ry + Harris-Foulkes estimate = -474.28050314 Ry + estimated scf accuracy < 0.00064395 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 3.66E-07, avg # of iterations = 8.3 + + negative rho (up, down): 3.823E-03 0.000E+00 + + total cpu time spent up to now is 11941.0 secs + + total energy = -474.28002021 Ry + Harris-Foulkes estimate = -474.28066409 Ry + estimated scf accuracy < 0.00158173 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.66E-07, avg # of iterations = 7.2 + + negative rho (up, down): 3.823E-03 0.000E+00 + + total cpu time spent up to now is 11962.7 secs + + total energy = -474.28025612 Ry + Harris-Foulkes estimate = -474.28050404 Ry + estimated scf accuracy < 0.00088401 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.66E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.823E-03 0.000E+00 + + total cpu time spent up to now is 11978.9 secs + + total energy = -474.28037046 Ry + Harris-Foulkes estimate = -474.28042122 Ry + estimated scf accuracy < 0.00015696 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.92E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.823E-03 0.000E+00 + + total cpu time spent up to now is 11995.9 secs + + total energy = -474.28039355 Ry + Harris-Foulkes estimate = -474.28040395 Ry + estimated scf accuracy < 0.00002434 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.38E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.823E-03 0.000E+00 + + total cpu time spent up to now is 12013.5 secs + + total energy = -474.28039787 Ry + Harris-Foulkes estimate = -474.28040200 Ry + estimated scf accuracy < 0.00001287 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.31E-09, avg # of iterations = 2.8 + + negative rho (up, down): 3.824E-03 0.000E+00 + + total cpu time spent up to now is 12029.4 secs + + total energy = -474.28039970 Ry + Harris-Foulkes estimate = -474.28040037 Ry + estimated scf accuracy < 0.00000193 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.09E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.824E-03 0.000E+00 + + total cpu time spent up to now is 12046.5 secs + + total energy = -474.28040004 Ry + Harris-Foulkes estimate = -474.28040021 Ry + estimated scf accuracy < 0.00000049 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.78E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.824E-03 0.000E+00 + + total cpu time spent up to now is 12063.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0489 -12.7412 -12.3012 -11.8138 -11.3896 -11.2656 -11.2309 -11.1934 + -10.8638 -10.8630 -10.7270 -10.6883 -10.5925 -10.5567 -10.2428 -10.0130 + -9.8857 -9.8600 -9.7795 -9.6361 -9.3575 -9.3543 -9.1688 -9.0037 + -8.2340 -8.0257 -7.9712 -7.9148 -7.8536 -7.8272 -7.8030 -7.7925 + -7.7616 -7.4261 -7.2119 -7.0592 -6.6857 -6.5211 -6.2900 -6.2659 + -6.2110 -6.0821 -5.8234 -5.3348 -5.3003 -5.0856 -5.0848 -5.0435 + -5.0106 -4.8381 -4.7872 -4.6857 -4.5379 -4.4708 -4.4294 -4.3571 + -4.3304 -4.2849 -4.1269 -4.0771 -3.9758 -3.9537 -3.9005 -3.8921 + -3.7498 -3.7213 -3.6668 -3.6502 -3.4613 -3.3691 -3.3193 -3.2851 + -3.1044 -3.0868 -2.9967 -2.8904 -2.8694 -2.7250 -2.5730 -2.4118 + -2.3390 -2.2628 -2.2167 -2.2069 -2.0996 -2.0771 -2.0663 -1.9046 + -1.4701 -1.4261 -0.8440 -0.8079 -0.4398 -0.4331 -0.2331 -0.1188 + 0.0717 0.1736 0.2329 0.3011 0.3747 0.3924 0.5875 0.7188 + 0.7878 0.8061 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.9169 -12.6055 -12.1759 -11.9202 -11.6980 -11.5623 -11.2768 -11.2463 + -11.0957 -11.0296 -10.7585 -10.5842 -10.4831 -10.3268 -10.1745 -10.1302 + -9.7928 -9.6841 -9.6385 -9.6068 -9.5205 -9.4971 -9.3763 -8.5351 + -8.4515 -8.3901 -8.1885 -8.0856 -7.9361 -7.7148 -7.3960 -7.2795 + -7.2159 -7.1891 -7.1232 -6.6464 -6.6058 -6.4658 -5.8094 -5.7942 + -5.7870 -5.7725 -5.7153 -5.5007 -5.4080 -5.3394 -5.3163 -5.1871 + -5.0704 -5.0620 -4.9699 -4.8623 -4.7164 -4.6936 -4.5721 -4.4999 + -4.4130 -4.3492 -4.3190 -4.3103 -4.2724 -4.0352 -3.9965 -3.9307 + -3.8013 -3.7737 -3.6571 -3.5549 -3.4980 -3.4920 -3.4693 -3.4591 + -3.3461 -3.3283 -3.2820 -3.1530 -3.1382 -3.0436 -2.8293 -2.7569 + -2.7535 -2.5855 -2.3827 -2.3284 -2.2591 -2.1798 -1.9693 -1.9088 + -0.9920 -0.9211 -0.8110 -0.7363 -0.1687 -0.0853 0.0170 0.0442 + 0.2945 0.3969 0.5166 0.6226 0.7643 0.8883 0.9144 0.9305 + 1.0366 1.0748 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5400 -12.5184 -12.2279 -12.1789 -11.8165 -11.7981 -11.3968 -11.3646 + -10.9821 -10.9437 -10.7336 -10.7259 -10.5154 -10.4941 -10.1335 -10.0960 + -9.8339 -9.8274 -9.6127 -9.5416 -9.4237 -9.3870 -9.1545 -9.1119 + -8.1556 -8.1420 -8.1050 -8.0524 -7.7946 -7.7817 -7.4953 -7.4706 + -6.6128 -6.6021 -6.5384 -6.5105 -6.3214 -6.2623 -5.8426 -5.8121 + -5.6713 -5.6574 -5.3740 -5.3624 -5.3472 -5.3385 -5.1146 -5.0999 + -5.0924 -5.0849 -4.9819 -4.9693 -4.8957 -4.8753 -4.7993 -4.7992 + -4.6274 -4.6270 -4.5333 -4.5294 -4.5210 -4.5147 -4.2777 -4.2391 + -4.1606 -4.1325 -3.8215 -3.8011 -3.7458 -3.7236 -3.4935 -3.4830 + -3.3605 -3.3603 -3.2743 -3.2228 -3.2072 -3.1391 -3.0966 -3.0701 + -3.0424 -3.0158 -2.3193 -2.3094 -1.9806 -1.9110 -1.8927 -1.8533 + -0.8826 -0.8076 -0.7591 -0.7105 -0.0166 0.0220 0.3107 0.3551 + 0.4342 0.4787 0.4889 0.5557 1.0145 1.0174 1.0867 1.0963 + 1.1476 1.1525 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9481 -12.9276 -11.9818 -11.9583 -11.4691 -11.4456 -11.1447 -11.1282 + -11.0715 -11.0688 -10.6268 -10.5860 -10.1623 -10.1365 -10.0499 -10.0490 + -10.0381 -10.0320 -9.9009 -9.8365 -9.7826 -9.7201 -8.5222 -8.5162 + -8.2838 -8.2559 -8.0190 -7.9971 -7.8281 -7.8010 -7.7903 -7.7663 + -7.7410 -7.7181 -7.1525 -7.0931 -6.6159 -6.5773 -6.2837 -6.2749 + -6.1670 -6.1655 -5.6816 -5.6525 -5.1212 -5.0920 -5.0564 -5.0287 + -4.9399 -4.9211 -4.7183 -4.6856 -4.5929 -4.5892 -4.3141 -4.2990 + -4.2393 -4.2309 -4.0333 -4.0255 -3.9501 -3.9216 -3.7220 -3.7034 + -3.6716 -3.6562 -3.5867 -3.5638 -3.4464 -3.4261 -3.3771 -3.3576 + -3.2312 -3.2114 -3.1963 -3.1852 -2.8533 -2.8380 -2.7854 -2.7521 + -2.3226 -2.2611 -2.2599 -2.2148 -2.0715 -2.0413 -2.0196 -1.9469 + -1.4449 -1.4333 -0.8450 -0.8067 -0.3717 -0.3253 -0.0143 0.0085 + 0.2849 0.2936 0.4458 0.4562 0.5101 0.5371 0.5994 0.6281 + 0.8155 0.8345 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.8151 -12.7951 -11.8609 -11.8400 -11.8021 -11.7842 -11.3572 -11.3357 + -10.9858 -10.9667 -10.6476 -10.6362 -10.5006 -10.4630 -9.9543 -9.9401 + -9.9302 -9.9005 -9.6813 -9.6347 -9.5514 -9.4810 -9.0122 -8.9879 + -8.3081 -8.2925 -8.1027 -8.0949 -7.8124 -7.7660 -7.4645 -7.4441 + -7.2261 -7.2199 -6.9130 -6.8494 -6.5616 -6.5095 -5.8670 -5.8545 + -5.7162 -5.7099 -5.6956 -5.6712 -5.4277 -5.4070 -5.2106 -5.1795 + -5.0428 -5.0358 -4.8485 -4.8441 -4.7371 -4.7082 -4.4367 -4.4181 + -4.3617 -4.3498 -4.2620 -4.2488 -3.9836 -3.9682 -3.9580 -3.9474 + -3.8185 -3.8054 -3.7299 -3.7241 -3.5649 -3.5447 -3.4852 -3.4793 + -3.3147 -3.2954 -3.1753 -3.1565 -3.1484 -3.1385 -2.9589 -2.9042 + -2.7529 -2.6958 -2.6436 -2.5802 -2.2321 -2.1726 -1.9334 -1.9039 + -0.9564 -0.9332 -0.7907 -0.7532 -0.0417 0.0030 0.3507 0.3770 + 0.5302 0.5469 0.7199 0.7273 0.8196 0.8437 0.8975 0.9020 + 1.1587 1.1860 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4352 -12.4208 -12.4169 -12.3857 -11.4999 -11.4931 -11.4710 -11.4419 + -11.0584 -11.0390 -11.0233 -11.0226 -10.2305 -10.2017 -10.1834 -10.1655 + -9.6200 -9.6106 -9.5823 -9.5533 -9.4544 -9.4122 -9.3793 -9.3606 + -8.1366 -8.0981 -8.0820 -8.0197 -7.7192 -7.7029 -7.5360 -7.5165 + -6.7013 -6.6729 -6.6161 -6.6109 -6.1599 -6.1446 -5.9876 -5.9850 + -5.5908 -5.5775 -5.4634 -5.4553 -5.3534 -5.3354 -5.1767 -5.1764 + -5.0955 -5.0798 -4.7959 -4.7865 -4.7354 -4.7322 -4.6787 -4.6745 + -4.6312 -4.6220 -4.6124 -4.6073 -4.3920 -4.3893 -4.3148 -4.2755 + -4.0827 -4.0689 -4.0181 -4.0083 -3.6752 -3.6572 -3.5444 -3.5043 + -3.4666 -3.4398 -3.2381 -3.2173 -3.1875 -3.1572 -3.1175 -3.0680 + -2.9832 -2.9306 -2.7433 -2.7099 -1.9676 -1.8947 -1.8784 -1.8408 + -0.8861 -0.8158 -0.7544 -0.7132 0.4282 0.4749 0.5037 0.5593 + 0.6480 0.6975 0.7092 0.7353 0.9954 1.0131 1.0800 1.0997 + 1.1177 1.1460 + + the Fermi energy is -1.6544 ev + +! total energy = -474.28040010 Ry + Harris-Foulkes estimate = -474.28040015 Ry + estimated scf accuracy < 0.00000006 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2969.84511377 Ry + hartree contribution = 1516.73257943 Ry + xc contribution = -255.52781350 Ry + ewald contribution = 1234.35994828 Ry + smearing contrib. (-TS) = -0.00000054 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 3.824E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00249425 -0.02327455 0.00787605 + atom 2 type 2 force = -0.00249413 0.02327456 0.00787605 + atom 3 type 2 force = 0.00187895 -0.02364602 0.00837267 + atom 4 type 2 force = 0.00187896 0.02364598 0.00837268 + atom 5 type 2 force = 0.00198373 -0.02337316 0.00807864 + atom 6 type 2 force = 0.00198368 0.02337319 0.00807866 + atom 7 type 2 force = -0.00215285 -0.02331368 0.00798050 + atom 8 type 2 force = -0.00215296 0.02331366 0.00798046 + atom 9 type 2 force = 0.00123378 -0.02363703 0.00837482 + atom 10 type 2 force = 0.00123378 0.02363705 0.00837486 + atom 11 type 2 force = -0.00125004 -0.02371518 0.00846431 + atom 12 type 2 force = -0.00125004 0.02371516 0.00846427 + atom 13 type 2 force = -0.00180965 -0.02362681 0.00831531 + atom 14 type 2 force = -0.00180961 0.02362683 0.00831539 + atom 15 type 2 force = 0.00200922 -0.02328528 0.00795622 + atom 16 type 2 force = 0.00200930 0.02328528 0.00795623 + atom 17 type 1 force = 0.00687481 -0.00000007 -0.00433343 + atom 18 type 1 force = -0.00646171 0.00000013 -0.00228645 + atom 19 type 1 force = 0.00462954 0.00000016 -0.00225815 + atom 20 type 1 force = -0.00531083 -0.00000007 -0.00399249 + atom 21 type 1 force = 0.00622365 -0.00000008 -0.00270150 + atom 22 type 1 force = -0.00556061 -0.00000004 -0.00444062 + atom 23 type 1 force = 0.00574419 -0.00000002 -0.00468112 + atom 24 type 1 force = -0.00447020 -0.00000013 -0.00278556 + atom 25 type 1 force = -0.00716032 -0.00000099 -0.03544177 + atom 26 type 1 force = 0.00099590 0.00000107 -0.00776680 + atom 27 type 1 force = 0.00707747 -0.00000080 -0.03232476 + atom 28 type 1 force = 0.00067858 0.00000051 -0.00866007 + atom 29 type 1 force = 0.00485579 -0.00000002 -0.03342235 + atom 30 type 1 force = -0.00176805 -0.00000080 -0.01078318 + atom 31 type 1 force = -0.00787878 0.00000132 -0.03512755 + atom 32 type 1 force = -0.00103310 0.00000013 -0.00650633 + atom 33 type 1 force = -0.00153665 0.00408789 0.00882951 + atom 34 type 1 force = 0.00147449 -0.00395578 0.01001585 + atom 35 type 1 force = -0.00108232 0.00404027 0.01945710 + atom 36 type 1 force = -0.00108170 -0.00404194 0.01945917 + atom 37 type 1 force = -0.00064591 0.00111596 0.02057708 + atom 38 type 1 force = -0.00064470 -0.00111549 0.02057813 + atom 39 type 1 force = 0.00147413 0.00395764 0.01001757 + atom 40 type 1 force = -0.00153626 -0.00408925 0.00882954 + atom 41 type 1 force = -0.02118087 -0.00407512 0.01350518 + atom 42 type 1 force = -0.01723509 0.00373687 0.01108576 + atom 43 type 1 force = 0.01595472 0.00276530 0.00891736 + atom 44 type 1 force = 0.01595446 -0.00276656 0.00891673 + atom 45 type 1 force = 0.01713441 0.00527039 0.00867754 + atom 46 type 1 force = 0.01713278 -0.00527041 0.00867514 + atom 47 type 1 force = -0.01723591 -0.00373652 0.01108472 + atom 48 type 1 force = -0.02118152 0.00407485 0.01350668 + atom 49 type 1 force = 0.02092963 0.00000052 -0.01239650 + atom 50 type 1 force = -0.02060072 -0.00000098 -0.01626122 + atom 51 type 1 force = -0.00441257 0.00000048 -0.01937945 + atom 52 type 1 force = 0.00350668 0.00000066 -0.01554647 + atom 53 type 1 force = 0.01105725 -0.00000073 -0.01607731 + atom 54 type 1 force = -0.00762051 -0.00000033 -0.01751334 + atom 55 type 1 force = -0.00203993 0.00000118 -0.01749363 + atom 56 type 1 force = 0.01718192 0.00000079 -0.02079014 + + Total force = 0.097084 Total SCF correction = 0.000359 + + number of scf cycles = 46 + number of bfgs steps = 44 + + energy old = -474.2657275744 Ry + energy new = -474.2804001009 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0591054008 bohr + new conv_thr = 0.0000000424 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.625066578 0.375061015 0.173584595 +Si 0.124157540 0.124684095 0.173758750 +Si 0.375414406 0.124982459 0.178777287 +Si 0.375414504 0.375017654 0.178777305 +Si 0.874576923 0.124968359 0.178694009 +Si 0.874576921 0.375031567 0.178694251 +Si 0.124157878 0.375315765 0.173758876 +Si 0.625066306 0.124939073 0.173584324 +Si 0.746191895 0.381421406 0.267806834 +Si 0.247012354 0.130887763 0.267004290 +Si 0.503027220 0.131646549 0.267967888 +Si 0.503027342 0.368354181 0.267968057 +Si 0.002144568 0.117494543 0.267400560 +Si 0.002144867 0.382504314 0.267400727 +Si 0.247012616 0.369111804 0.267004736 +Si 0.746191816 0.118578578 0.267806211 +Si 0.032912066 -0.000000414 0.366753006 +Si 0.189380859 -0.000000179 0.321307742 +Si 0.061184445 0.249999315 0.316348475 +Si 0.210239644 0.249999483 0.362613298 +Si 0.561730147 0.000000454 0.319001400 +Si 0.712709106 0.000000315 0.365878629 +Si 0.535334329 0.250000075 0.366741700 +Si 0.683914139 0.249999855 0.317432950 + + + + Writing output data file si.save + Check: negative starting charge= -0.004327 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004378 + + negative rho (up, down): 3.881E-03 0.000E+00 + + total cpu time spent up to now is 12069.1 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 11.2 + + negative rho (up, down): 3.870E-03 0.000E+00 + + total cpu time spent up to now is 12105.2 secs + + total energy = -474.29554416 Ry + Harris-Foulkes estimate = -474.29654486 Ry + estimated scf accuracy < 0.00192565 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.09E-06, avg # of iterations = 7.0 + + negative rho (up, down): 3.869E-03 0.000E+00 + + total cpu time spent up to now is 12130.1 secs + + total energy = -474.29494780 Ry + Harris-Foulkes estimate = -474.29715555 Ry + estimated scf accuracy < 0.00568543 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.09E-06, avg # of iterations = 6.5 + + negative rho (up, down): 3.867E-03 0.000E+00 + + total cpu time spent up to now is 12154.1 secs + + total energy = -474.29580650 Ry + Harris-Foulkes estimate = -474.29652119 Ry + estimated scf accuracy < 0.00256927 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.09E-06, avg # of iterations = 4.5 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 12172.2 secs + + total energy = -474.29613995 Ry + Harris-Foulkes estimate = -474.29627515 Ry + estimated scf accuracy < 0.00041868 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.38E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 12189.1 secs + + total energy = -474.29619839 Ry + Harris-Foulkes estimate = -474.29622927 Ry + estimated scf accuracy < 0.00007271 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.13E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 12206.7 secs + + total energy = -474.29621072 Ry + Harris-Foulkes estimate = -474.29622504 Ry + estimated scf accuracy < 0.00004801 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.73E-08, avg # of iterations = 2.7 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 12222.3 secs + + total energy = -474.29621712 Ry + Harris-Foulkes estimate = -474.29621909 Ry + estimated scf accuracy < 0.00000557 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.16E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 12239.7 secs + + total energy = -474.29621820 Ry + Harris-Foulkes estimate = -474.29621857 Ry + estimated scf accuracy < 0.00000100 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.69E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 12256.9 secs + + total energy = -474.29621839 Ry + Harris-Foulkes estimate = -474.29621846 Ry + estimated scf accuracy < 0.00000019 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.08E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.866E-03 0.000E+00 + + total cpu time spent up to now is 12274.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.0866 -12.8162 -12.2567 -11.8422 -11.4152 -11.3106 -11.1899 -11.1828 + -10.9525 -10.8914 -10.7579 -10.6644 -10.6294 -10.5245 -10.2510 -10.0802 + -9.9466 -9.8824 -9.7899 -9.6493 -9.3537 -9.3319 -9.1373 -9.0628 + -8.2426 -8.0168 -7.9548 -7.9211 -7.8938 -7.8361 -7.8317 -7.8060 + -7.7897 -7.4266 -7.2045 -7.0916 -6.6667 -6.5521 -6.2966 -6.2670 + -6.2117 -6.0788 -5.8253 -5.3379 -5.2930 -5.0765 -5.0732 -5.0483 + -5.0008 -4.8386 -4.7978 -4.6995 -4.5377 -4.4615 -4.4201 -4.3494 + -4.3431 -4.2965 -4.1363 -4.0962 -4.0238 -3.9599 -3.9296 -3.9051 + -3.7956 -3.7511 -3.6931 -3.6113 -3.4781 -3.4096 -3.3309 -3.3210 + -3.0878 -3.0843 -2.9900 -2.8630 -2.8116 -2.7443 -2.5622 -2.4286 + -2.3508 -2.2759 -2.2394 -2.2213 -2.1834 -2.1027 -2.0608 -1.9776 + -1.5088 -1.4782 -0.8033 -0.7827 -0.4578 -0.4470 -0.2077 -0.0921 + 0.0923 0.2039 0.2504 0.2945 0.4045 0.4313 0.5642 0.7368 + 0.7812 0.8041 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -12.9538 -12.6800 -12.1325 -11.9480 -11.7278 -11.6329 -11.3021 -11.2080 + -11.0572 -11.0547 -10.7846 -10.6066 -10.5447 -10.3248 -10.1406 -10.1392 + -9.7915 -9.6922 -9.6820 -9.6246 -9.5691 -9.5219 -9.4218 -8.5544 + -8.4656 -8.4018 -8.1697 -8.0766 -7.9245 -7.7302 -7.4229 -7.2779 + -7.2120 -7.1934 -7.1624 -6.6730 -6.5932 -6.4911 -5.8046 -5.7995 + -5.7905 -5.7764 -5.7212 -5.5021 -5.4111 -5.3460 -5.3142 -5.1847 + -5.0824 -5.0762 -4.9754 -4.8759 -4.7202 -4.6953 -4.6341 -4.5018 + -4.4038 -4.3499 -4.3440 -4.3335 -4.2503 -4.0627 -3.9806 -3.9326 + -3.8117 -3.7495 -3.6231 -3.5656 -3.5064 -3.4955 -3.4908 -3.4741 + -3.3628 -3.3405 -3.2942 -3.1593 -3.1418 -3.0594 -2.8768 -2.7885 + -2.7435 -2.6586 -2.3993 -2.3430 -2.2734 -2.1974 -1.9595 -1.8914 + -0.9926 -0.9305 -0.7869 -0.7150 -0.1836 -0.0978 0.0094 0.0617 + 0.3270 0.4064 0.5265 0.6516 0.7493 0.8958 0.9007 0.9374 + 1.0326 1.0746 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.5743 -12.5526 -12.2957 -12.2576 -11.7660 -11.7632 -11.4258 -11.4004 + -10.9987 -10.9773 -10.6905 -10.6867 -10.5259 -10.5165 -10.1749 -10.1604 + -9.8497 -9.8466 -9.6043 -9.5724 -9.4233 -9.4120 -9.1537 -9.1383 + -8.1567 -8.1361 -8.1297 -8.0925 -7.8231 -7.8074 -7.4779 -7.4682 + -6.6195 -6.6098 -6.5323 -6.5209 -6.3000 -6.2724 -5.8609 -5.8335 + -5.6743 -5.6676 -5.4189 -5.4137 -5.3794 -5.3765 -5.1250 -5.1166 + -5.0861 -5.0830 -4.9706 -4.9661 -4.8823 -4.8726 -4.8001 -4.7998 + -4.6186 -4.6177 -4.5400 -4.5390 -4.4873 -4.4780 -4.2678 -4.2523 + -4.1675 -4.1551 -3.8302 -3.8169 -3.7956 -3.7793 -3.4960 -3.4953 + -3.3784 -3.3733 -3.2846 -3.2512 -3.2219 -3.1863 -3.0779 -3.0568 + -3.0540 -3.0323 -2.3346 -2.3264 -1.9685 -1.9135 -1.8978 -1.8445 + -0.8521 -0.7790 -0.7547 -0.7065 -0.0049 0.0171 0.3309 0.3562 + 0.4619 0.4852 0.4953 0.5253 1.0197 1.0244 1.1002 1.1113 + 1.1561 1.1564 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -12.9969 -12.9690 -11.9791 -11.9576 -11.4729 -11.4563 -11.1972 -11.1770 + -11.0600 -11.0568 -10.6585 -10.6365 -10.1870 -10.1509 -10.0563 -10.0503 + -10.0424 -10.0329 -9.9272 -9.8854 -9.7843 -9.7503 -8.5009 -8.4946 + -8.3030 -8.2842 -8.0416 -8.0272 -7.8418 -7.8225 -7.8052 -7.7854 + -7.7321 -7.7139 -7.1579 -7.1242 -6.6051 -6.5848 -6.2873 -6.2801 + -6.1640 -6.1628 -5.6826 -5.6633 -5.1103 -5.0886 -5.0542 -5.0308 + -4.9329 -4.9158 -4.7251 -4.7010 -4.5893 -4.5871 -4.3035 -4.2921 + -4.2540 -4.2421 -4.0590 -4.0457 -3.9627 -3.9358 -3.7642 -3.7342 + -3.6842 -3.6721 -3.6152 -3.6019 -3.4493 -3.4302 -3.3710 -3.3582 + -3.2302 -3.2207 -3.2099 -3.2052 -2.8233 -2.8096 -2.7728 -2.7525 + -2.3295 -2.2762 -2.2745 -2.2416 -2.0812 -2.0752 -2.0476 -2.0382 + -1.4919 -1.4771 -0.8031 -0.7779 -0.3504 -0.3186 0.0053 0.0233 + 0.2995 0.3098 0.4627 0.4774 0.5183 0.5406 0.5940 0.6155 + 0.8264 0.8315 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.8631 -12.8357 -11.8669 -11.8491 -11.8308 -11.8113 -11.3599 -11.3441 + -11.0103 -10.9917 -10.6270 -10.6164 -10.5291 -10.5086 -9.9523 -9.9491 + -9.9374 -9.9191 -9.6822 -9.6513 -9.6025 -9.5443 -9.0223 -9.0081 + -8.3290 -8.3133 -8.0850 -8.0812 -7.7947 -7.7636 -7.4926 -7.4747 + -7.2337 -7.2195 -6.9279 -6.8883 -6.5522 -6.5236 -5.8620 -5.8545 + -5.7160 -5.7118 -5.7030 -5.6834 -5.4230 -5.4101 -5.2263 -5.1934 + -5.0251 -5.0228 -4.8584 -4.8529 -4.7922 -4.7593 -4.4320 -4.4182 + -4.3564 -4.3446 -4.2866 -4.2752 -3.9778 -3.9633 -3.9346 -3.9207 + -3.8353 -3.8284 -3.7181 -3.7147 -3.5744 -3.5571 -3.4946 -3.4874 + -3.3279 -3.3134 -3.1909 -3.1715 -3.1616 -3.1504 -2.9703 -2.9334 + -2.7712 -2.7305 -2.6580 -2.6366 -2.2424 -2.1875 -1.9255 -1.8868 + -0.9596 -0.9429 -0.7584 -0.7339 -0.0240 0.0080 0.3511 0.3696 + 0.5362 0.5488 0.7165 0.7187 0.8291 0.8437 0.9043 0.9090 + 1.1568 1.1809 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.4798 -12.4615 -12.4579 -12.4247 -11.5112 -11.4955 -11.4765 -11.4535 + -11.0532 -11.0403 -11.0260 -11.0190 -10.2441 -10.2304 -10.2188 -10.2049 + -9.6247 -9.6143 -9.5813 -9.5602 -9.4652 -9.4367 -9.3975 -9.3927 + -8.1342 -8.1171 -8.0977 -8.0632 -7.7253 -7.7124 -7.5354 -7.5283 + -6.7036 -6.6810 -6.6110 -6.6040 -6.1562 -6.1555 -6.0073 -6.0002 + -5.5988 -5.5891 -5.4763 -5.4704 -5.3751 -5.3676 -5.2196 -5.2087 + -5.1011 -5.0943 -4.7911 -4.7814 -4.7370 -4.7368 -4.6863 -4.6807 + -4.5974 -4.5898 -4.5812 -4.5810 -4.3960 -4.3951 -4.3207 -4.2988 + -4.0841 -4.0729 -4.0220 -4.0189 -3.7148 -3.7081 -3.5813 -3.5530 + -3.4574 -3.4450 -3.2241 -3.2230 -3.2057 -3.1862 -3.1248 -3.1049 + -2.9880 -2.9582 -2.7334 -2.7200 -1.9555 -1.8964 -1.8867 -1.8324 + -0.8522 -0.7856 -0.7498 -0.7099 0.4482 0.4777 0.5408 0.5611 + 0.6747 0.6993 0.7131 0.7267 1.0048 1.0190 1.0848 1.0973 + 1.1139 1.1282 + + the Fermi energy is -1.6705 ev + +! total energy = -474.29621841 Ry + Harris-Foulkes estimate = -474.29621844 Ry + estimated scf accuracy < 0.00000004 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2973.74439418 Ry + hartree contribution = 1518.66230441 Ry + xc contribution = -255.60796041 Ry + ewald contribution = 1236.39383540 Ry + smearing contrib. (-TS) = -0.00000364 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 3.866E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00239499 -0.02329091 0.00788971 + atom 2 type 2 force = -0.00239491 0.02329100 0.00788976 + atom 3 type 2 force = 0.00172772 -0.02366033 0.00837907 + atom 4 type 2 force = 0.00172775 0.02366032 0.00837902 + atom 5 type 2 force = 0.00203480 -0.02336821 0.00803697 + atom 6 type 2 force = 0.00203470 0.02336820 0.00803699 + atom 7 type 2 force = -0.00213050 -0.02331551 0.00796703 + atom 8 type 2 force = -0.00213055 0.02331553 0.00796708 + atom 9 type 2 force = 0.00132542 -0.02365213 0.00836727 + atom 10 type 2 force = 0.00132547 0.02365217 0.00836726 + atom 11 type 2 force = -0.00138594 -0.02372608 0.00845178 + atom 12 type 2 force = -0.00138602 0.02372604 0.00845178 + atom 13 type 2 force = -0.00157765 -0.02364918 0.00836001 + atom 14 type 2 force = -0.00157766 0.02364923 0.00836003 + atom 15 type 2 force = 0.00188498 -0.02330057 0.00796468 + atom 16 type 2 force = 0.00188507 0.02330055 0.00796466 + atom 17 type 1 force = 0.00653098 -0.00000018 -0.00375912 + atom 18 type 1 force = -0.00593011 0.00000013 -0.00178211 + atom 19 type 1 force = 0.00503187 0.00000010 -0.00170218 + atom 20 type 1 force = -0.00543424 -0.00000012 -0.00351600 + atom 21 type 1 force = 0.00550887 -0.00000017 -0.00204591 + atom 22 type 1 force = -0.00507106 -0.00000000 -0.00388306 + atom 23 type 1 force = 0.00569725 0.00000008 -0.00403937 + atom 24 type 1 force = -0.00468216 -0.00000016 -0.00218106 + atom 25 type 1 force = -0.00749235 -0.00000076 -0.03398492 + atom 26 type 1 force = 0.00075810 0.00000024 -0.00021645 + atom 27 type 1 force = 0.00702290 -0.00000008 -0.02907752 + atom 28 type 1 force = 0.00044781 0.00000041 -0.00328656 + atom 29 type 1 force = 0.00565744 -0.00000032 -0.03242513 + atom 30 type 1 force = -0.00174837 -0.00000058 -0.00370396 + atom 31 type 1 force = -0.00756815 0.00000094 -0.03201722 + atom 32 type 1 force = -0.00102633 0.00000037 -0.00006511 + atom 33 type 1 force = -0.00217854 0.00064454 0.00027773 + atom 34 type 1 force = 0.00160327 -0.00068607 0.00055712 + atom 35 type 1 force = -0.00103316 0.00144214 0.01358238 + atom 36 type 1 force = -0.00103317 -0.00144290 0.01358291 + atom 37 type 1 force = -0.00146095 -0.00050464 0.01441387 + atom 38 type 1 force = -0.00146055 0.00050454 0.01441392 + atom 39 type 1 force = 0.00160275 0.00068692 0.00055743 + atom 40 type 1 force = -0.00217801 -0.00064503 0.00027806 + atom 41 type 1 force = -0.00684333 0.00012603 0.00623577 + atom 42 type 1 force = -0.00808378 0.00214946 0.00649766 + atom 43 type 1 force = 0.00666709 0.00204277 0.00437939 + atom 44 type 1 force = 0.00666705 -0.00204370 0.00437916 + atom 45 type 1 force = 0.00680620 0.00090154 0.00514481 + atom 46 type 1 force = 0.00680554 -0.00090100 0.00514379 + atom 47 type 1 force = -0.00808409 -0.00214959 0.00649721 + atom 48 type 1 force = -0.00684349 -0.00012612 0.00623665 + atom 49 type 1 force = 0.01962863 -0.00000016 -0.00779555 + atom 50 type 1 force = -0.01826248 -0.00000041 -0.01135096 + atom 51 type 1 force = 0.00468313 0.00000046 -0.00922486 + atom 52 type 1 force = -0.00389318 0.00000079 -0.00826233 + atom 53 type 1 force = 0.01055811 -0.00000043 -0.00974325 + atom 54 type 1 force = -0.00969186 -0.00000045 -0.00981772 + atom 55 type 1 force = 0.00713553 0.00000069 -0.01103936 + atom 56 type 1 force = 0.00221915 0.00000059 -0.00809122 + + Total force = 0.056835 Total SCF correction = 0.000262 + + number of scf cycles = 47 + number of bfgs steps = 45 + + energy old = -474.2804001009 Ry + energy new = -474.2962184052 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0886581011 bohr + new conv_thr = 0.0000000393 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624816631 0.375332346 0.174093119 +Si 0.124358546 0.124416237 0.174356433 +Si 0.375279672 0.125311512 0.180869665 +Si 0.375279799 0.374688453 0.180869833 +Si 0.874427774 0.124990510 0.180916902 +Si 0.874427866 0.375009434 0.180917207 +Si 0.124358826 0.375583787 0.174356675 +Si 0.624816421 0.124667631 0.174092876 +Si 0.744529957 0.381199199 0.269010593 +Si 0.245469203 0.131259594 0.268095037 +Si 0.504394724 0.131956267 0.268782217 +Si 0.504394831 0.368044324 0.268782335 +Si 0.003587783 0.117857197 0.268256856 +Si 0.003587945 0.382141699 0.268256812 +Si 0.245469394 0.368739984 0.268095391 +Si 0.744529836 0.118800761 0.269010119 +Si 0.035515498 -0.000000399 0.365492597 +Si 0.186890664 -0.000000264 0.319576735 +Si 0.061290243 0.249999375 0.314596167 +Si 0.210142537 0.249999580 0.361133638 +Si 0.563127966 0.000000384 0.317397372 +Si 0.711568564 0.000000265 0.364182286 +Si 0.535758375 0.250000193 0.364948104 +Si 0.685016840 0.249999944 0.315687606 + + + + Writing output data file si.save + Check: negative starting charge= -0.004378 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004454 + + negative rho (up, down): 3.970E-03 0.000E+00 + + total cpu time spent up to now is 12280.4 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 10.7 + + negative rho (up, down): 3.950E-03 0.000E+00 + + total cpu time spent up to now is 12318.0 secs + + total energy = -474.30306239 Ry + Harris-Foulkes estimate = -474.30520930 Ry + estimated scf accuracy < 0.00381267 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.17E-06, avg # of iterations = 7.8 + + negative rho (up, down): 3.947E-03 0.000E+00 + + total cpu time spent up to now is 12344.2 secs + + total energy = -474.30187018 Ry + Harris-Foulkes estimate = -474.30660010 Ry + estimated scf accuracy < 0.01249334 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.17E-06, avg # of iterations = 7.3 + + negative rho (up, down): 3.944E-03 0.000E+00 + + total cpu time spent up to now is 12369.2 secs + + total energy = -474.30374319 Ry + Harris-Foulkes estimate = -474.30509477 Ry + estimated scf accuracy < 0.00486888 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.17E-06, avg # of iterations = 5.5 + + negative rho (up, down): 3.941E-03 0.000E+00 + + total cpu time spent up to now is 12388.7 secs + + total energy = -474.30438185 Ry + Harris-Foulkes estimate = -474.30462091 Ry + estimated scf accuracy < 0.00075395 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.28E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.941E-03 0.000E+00 + + total cpu time spent up to now is 12405.6 secs + + total energy = -474.30448088 Ry + Harris-Foulkes estimate = -474.30454171 Ry + estimated scf accuracy < 0.00014394 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.18E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.941E-03 0.000E+00 + + total cpu time spent up to now is 12423.3 secs + + total energy = -474.30450622 Ry + Harris-Foulkes estimate = -474.30453298 Ry + estimated scf accuracy < 0.00008769 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.98E-08, avg # of iterations = 2.5 + + negative rho (up, down): 3.941E-03 0.000E+00 + + total cpu time spent up to now is 12439.0 secs + + total energy = -474.30451785 Ry + Harris-Foulkes estimate = -474.30452212 Ry + estimated scf accuracy < 0.00001239 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.04E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.941E-03 0.000E+00 + + total cpu time spent up to now is 12456.1 secs + + total energy = -474.30452011 Ry + Harris-Foulkes estimate = -474.30452084 Ry + estimated scf accuracy < 0.00000197 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.12E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.941E-03 0.000E+00 + + total cpu time spent up to now is 12473.5 secs + + total energy = -474.30452049 Ry + Harris-Foulkes estimate = -474.30452065 Ry + estimated scf accuracy < 0.00000044 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.51E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.941E-03 0.000E+00 + + total cpu time spent up to now is 12490.9 secs + + total energy = -474.30452057 Ry + Harris-Foulkes estimate = -474.30452060 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 11 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.38E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.941E-03 0.000E+00 + + total cpu time spent up to now is 12508.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1448 -12.9147 -12.2034 -11.8699 -11.4471 -11.3696 -11.1755 -11.1384 + -11.0542 -10.9246 -10.8100 -10.6624 -10.6349 -10.4921 -10.2557 -10.1903 + -10.0652 -9.8967 -9.8026 -9.6533 -9.3495 -9.3000 -9.1282 -9.0994 + -8.2648 -8.0110 -7.9964 -7.9447 -7.8709 -7.8616 -7.8473 -7.8272 + -7.7973 -7.4320 -7.2000 -7.1212 -6.6383 -6.5854 -6.3055 -6.2681 + -6.2124 -6.0749 -5.8218 -5.3513 -5.2851 -5.0926 -5.0680 -5.0273 + -4.9889 -4.8559 -4.8056 -4.7229 -4.5482 -4.4521 -4.4082 -4.3578 + -4.3348 -4.3033 -4.1668 -4.1258 -4.1161 -3.9667 -3.9415 -3.9236 + -3.8523 -3.7892 -3.7156 -3.5583 -3.5000 -3.4474 -3.3536 -3.3472 + -3.0817 -3.0782 -2.9882 -2.8554 -2.7665 -2.7172 -2.5498 -2.4507 + -2.3657 -2.3314 -2.2965 -2.2469 -2.2234 -2.1051 -2.0591 -2.0184 + -1.5570 -1.5320 -0.7456 -0.7405 -0.4840 -0.4764 -0.1793 -0.0579 + 0.1206 0.2323 0.2746 0.2795 0.4315 0.4799 0.5335 0.7534 + 0.7670 0.7970 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0111 -12.7779 -12.0825 -11.9915 -11.7573 -11.7245 -11.3336 -11.1633 + -11.0837 -11.0065 -10.8170 -10.6300 -10.6174 -10.3268 -10.1472 -10.1049 + -9.8043 -9.7431 -9.7176 -9.6654 -9.6461 -9.5249 -9.4565 -8.5662 + -8.4839 -8.4194 -8.1461 -8.0674 -7.9185 -7.7615 -7.4515 -7.2794 + -7.2142 -7.2068 -7.1985 -6.6974 -6.5697 -6.5182 -5.8056 -5.7984 + -5.7919 -5.7822 -5.7289 -5.5180 -5.4175 -5.3741 -5.2966 -5.1794 + -5.1092 -5.0929 -5.0013 -4.8927 -4.7292 -4.7163 -4.6860 -4.5034 + -4.3998 -4.3743 -4.3544 -4.3441 -4.2189 -4.0889 -3.9579 -3.9353 + -3.8300 -3.7386 -3.5948 -3.5653 -3.5154 -3.5076 -3.5042 -3.4918 + -3.3938 -3.3513 -3.2897 -3.1715 -3.1471 -3.0813 -2.9540 -2.7993 + -2.7248 -2.7130 -2.4203 -2.3577 -2.2898 -2.2209 -1.9405 -1.8669 + -0.9974 -0.9516 -0.7406 -0.6768 -0.2052 -0.1293 -0.0053 0.0828 + 0.3676 0.4166 0.5355 0.6858 0.7260 0.8569 0.8851 0.9681 + 1.0339 1.0739 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6260 -12.6085 -12.3843 -12.3610 -11.7206 -11.7070 -11.4524 -11.4387 + -11.0187 -11.0184 -10.6449 -10.6435 -10.5421 -10.5360 -10.2449 -10.2234 + -9.8622 -9.8568 -9.6223 -9.6064 -9.4505 -9.4313 -9.1549 -9.1412 + -8.2052 -8.1734 -8.1351 -8.1246 -7.8479 -7.8381 -7.4621 -7.4572 + -6.6348 -6.6281 -6.5256 -6.5236 -6.2934 -6.2866 -5.8796 -5.8576 + -5.6794 -5.6773 -5.4886 -5.4885 -5.4161 -5.4080 -5.1362 -5.1358 + -5.0825 -5.0809 -4.9642 -4.9572 -4.8732 -4.8677 -4.8026 -4.7931 + -4.6156 -4.6128 -4.5537 -4.5484 -4.4297 -4.4224 -4.2535 -4.2486 + -4.1815 -4.1762 -3.8513 -3.8467 -3.8375 -3.8242 -3.5096 -3.5028 + -3.4002 -3.3922 -3.2948 -3.2924 -3.2349 -3.2303 -3.0832 -3.0583 + -3.0398 -3.0325 -2.3507 -2.3455 -1.9482 -1.9218 -1.9040 -1.8335 + -0.8027 -0.7481 -0.7371 -0.6910 0.0069 0.0113 0.3504 0.3547 + 0.4526 0.4652 0.4993 0.5230 1.0259 1.0271 1.1183 1.1293 + 1.1639 1.1728 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0681 -13.0344 -11.9711 -11.9521 -11.4813 -11.4676 -11.2672 -11.2397 + -11.0518 -11.0427 -10.6932 -10.6917 -10.2495 -10.2096 -10.0578 -10.0521 + -10.0475 -10.0349 -9.9501 -9.9336 -9.7906 -9.7759 -8.4758 -8.4693 + -8.3189 -8.3087 -8.0924 -8.0757 -7.8391 -7.8335 -7.8323 -7.8017 + -7.7234 -7.7145 -7.1630 -7.1556 -6.5889 -6.5816 -6.2925 -6.2870 + -6.1608 -6.1586 -5.6897 -5.6830 -5.0996 -5.0870 -5.0523 -5.0336 + -4.9220 -4.9084 -4.7394 -4.7290 -4.5869 -4.5807 -4.2979 -4.2967 + -4.2859 -4.2691 -4.0962 -4.0809 -3.9781 -3.9538 -3.8111 -3.7697 + -3.7008 -3.6931 -3.6379 -3.6290 -3.4526 -3.4365 -3.3723 -3.3676 + -3.2337 -3.2273 -3.2178 -3.2142 -2.7888 -2.7827 -2.7645 -2.7552 + -2.3411 -2.3052 -2.2978 -2.2813 -2.1158 -2.1146 -2.0809 -2.0384 + -1.5462 -1.5227 -0.7447 -0.7317 -0.3315 -0.3162 0.0210 0.0295 + 0.3167 0.3215 0.4815 0.4896 0.5235 0.5432 0.5985 0.6161 + 0.8221 0.8362 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9333 -12.8999 -11.9096 -11.8844 -11.8405 -11.8262 -11.3661 -11.3530 + -11.0307 -11.0142 -10.6113 -10.5990 -10.5608 -10.5555 -9.9687 -9.9584 + -9.9420 -9.9355 -9.6901 -9.6847 -9.6612 -9.6356 -9.0277 -9.0227 + -8.3528 -8.3363 -8.0647 -8.0619 -7.7872 -7.7749 -7.5271 -7.5084 + -7.2465 -7.2232 -6.9407 -6.9276 -6.5375 -6.5278 -5.8570 -5.8552 + -5.7227 -5.7161 -5.7128 -5.7041 -5.4189 -5.4142 -5.2471 -5.2137 + -5.0099 -5.0042 -4.8739 -4.8659 -4.8580 -4.8375 -4.4276 -4.4202 + -4.3611 -4.3448 -4.3028 -4.2900 -3.9783 -3.9688 -3.9064 -3.8994 + -3.8503 -3.8401 -3.7044 -3.6994 -3.5919 -3.5786 -3.5089 -3.4958 + -3.3372 -3.3262 -3.2130 -3.1996 -3.1652 -3.1586 -2.9866 -2.9708 + -2.7911 -2.7881 -2.6637 -2.6510 -2.2554 -2.2099 -1.9090 -1.8619 + -0.9683 -0.9614 -0.7074 -0.6946 -0.0118 0.0041 0.3386 0.3616 + 0.5247 0.5444 0.7147 0.7213 0.8316 0.8413 0.9082 0.9182 + 1.1513 1.1781 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5432 -12.5305 -12.5155 -12.4890 -11.5155 -11.4933 -11.4793 -11.4658 + -11.0532 -11.0516 -11.0168 -11.0151 -10.2669 -10.2661 -10.2600 -10.2534 + -9.6265 -9.6181 -9.5773 -9.5671 -9.4800 -9.4762 -9.4288 -9.4143 + -8.1699 -8.1443 -8.1269 -8.1083 -7.7276 -7.7236 -7.5386 -7.5338 + -6.7093 -6.6950 -6.6039 -6.5997 -6.1722 -6.1538 -6.0352 -6.0277 + -5.6116 -5.6056 -5.4886 -5.4881 -5.4044 -5.3979 -5.2711 -5.2474 + -5.1145 -5.1092 -4.7945 -4.7900 -4.7478 -4.7406 -4.6944 -4.6935 + -4.5510 -4.5485 -4.5326 -4.5289 -4.3979 -4.3964 -4.3269 -4.3261 + -4.0830 -4.0801 -4.0284 -4.0260 -3.7597 -3.7559 -3.6116 -3.6033 + -3.4523 -3.4478 -3.2458 -3.2397 -3.2147 -3.1859 -3.1468 -3.1365 + -2.9930 -2.9888 -2.7333 -2.7200 -1.9355 -1.9044 -1.8953 -1.8219 + -0.7987 -0.7432 -0.7410 -0.6934 0.4682 0.4756 0.5534 0.5743 + 0.6710 0.6892 0.7177 0.7297 1.0046 1.0094 1.0884 1.0918 + 1.1113 1.1185 + + the Fermi energy is -1.6899 ev + +! total energy = -474.30452058 Ry + Harris-Foulkes estimate = -474.30452059 Ry + estimated scf accuracy < 6.2E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2978.91052659 Ry + hartree contribution = 1521.21958010 Ry + xc contribution = -255.71470848 Ry + ewald contribution = 1239.10116300 Ry + smearing contrib. (-TS) = -0.00002862 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 3.941E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00229377 -0.02331610 0.00790645 + atom 2 type 2 force = -0.00229371 0.02331615 0.00790648 + atom 3 type 2 force = 0.00160409 -0.02367574 0.00836784 + atom 4 type 2 force = 0.00160411 0.02367572 0.00836784 + atom 5 type 2 force = 0.00208052 -0.02336486 0.00798269 + atom 6 type 2 force = 0.00208042 0.02336484 0.00798271 + atom 7 type 2 force = -0.00212024 -0.02332513 0.00794546 + atom 8 type 2 force = -0.00212030 0.02332511 0.00794547 + atom 9 type 2 force = 0.00147749 -0.02366884 0.00835568 + atom 10 type 2 force = 0.00147748 0.02366886 0.00835567 + atom 11 type 2 force = -0.00161677 -0.02373173 0.00842118 + atom 12 type 2 force = -0.00161681 0.02373168 0.00842121 + atom 13 type 2 force = -0.00139502 -0.02367498 0.00838620 + atom 14 type 2 force = -0.00139501 0.02367500 0.00838620 + atom 15 type 2 force = 0.00175229 -0.02331976 0.00796451 + atom 16 type 2 force = 0.00175238 0.02331975 0.00796450 + atom 17 type 1 force = 0.00611965 -0.00000018 -0.00304889 + atom 18 type 1 force = -0.00544878 0.00000003 -0.00120032 + atom 19 type 1 force = 0.00563052 0.00000014 -0.00104737 + atom 20 type 1 force = -0.00551997 -0.00000006 -0.00294096 + atom 21 type 1 force = 0.00486572 -0.00000016 -0.00130145 + atom 22 type 1 force = -0.00454068 0.00000006 -0.00319648 + atom 23 type 1 force = 0.00561877 0.00000006 -0.00326899 + atom 24 type 1 force = -0.00505137 -0.00000012 -0.00143388 + atom 25 type 1 force = -0.00761700 -0.00000031 -0.03276547 + atom 26 type 1 force = 0.00043853 -0.00000036 0.00948851 + atom 27 type 1 force = 0.00668383 0.00000068 -0.02636536 + atom 28 type 1 force = 0.00006972 0.00000010 0.00432700 + atom 29 type 1 force = 0.00633265 -0.00000050 -0.03171491 + atom 30 type 1 force = -0.00179146 -0.00000065 0.00544339 + atom 31 type 1 force = -0.00707750 0.00000035 -0.02943249 + atom 32 type 1 force = -0.00099603 0.00000047 0.00885636 + atom 33 type 1 force = -0.00179054 -0.00271644 -0.00820440 + atom 34 type 1 force = 0.00118812 0.00262338 -0.00910682 + atom 35 type 1 force = -0.00099744 -0.00108232 0.00509760 + atom 36 type 1 force = -0.00099777 0.00108260 0.00509706 + atom 37 type 1 force = -0.00165578 -0.00206219 0.00512470 + atom 38 type 1 force = -0.00165628 0.00206197 0.00512343 + atom 39 type 1 force = 0.00118760 -0.00262356 -0.00910777 + atom 40 type 1 force = -0.00179040 0.00271667 -0.00820402 + atom 41 type 1 force = 0.00736237 0.00482862 -0.00230311 + atom 42 type 1 force = 0.00150520 -0.00085493 0.00083090 + atom 43 type 1 force = -0.00313479 0.00008960 -0.00091062 + atom 44 type 1 force = -0.00313447 -0.00008993 -0.00091065 + atom 45 type 1 force = -0.00362178 -0.00408097 0.00096015 + atom 46 type 1 force = -0.00362131 0.00408199 0.00096092 + atom 47 type 1 force = 0.00150531 0.00085427 0.00083092 + atom 48 type 1 force = 0.00736228 -0.00482803 -0.00230280 + atom 49 type 1 force = 0.01392335 -0.00000059 -0.00186359 + atom 50 type 1 force = -0.01070403 0.00000023 -0.00620567 + atom 51 type 1 force = 0.01311049 0.00000040 0.00178077 + atom 52 type 1 force = -0.01101681 0.00000050 0.00160410 + atom 53 type 1 force = 0.00676156 -0.00000042 -0.00288075 + atom 54 type 1 force = -0.00947518 -0.00000066 0.00011480 + atom 55 type 1 force = 0.01550277 -0.00000001 -0.00177465 + atom 56 type 1 force = -0.01250623 0.00000027 0.00519072 + + Total force = 0.044010 Total SCF correction = 0.000084 + + number of scf cycles = 48 + number of bfgs steps = 46 + + energy old = -474.2962184052 Ry + energy new = -474.3045205820 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0267952433 bohr + new conv_thr = 0.0000000310 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624727540 0.375300887 0.173933899 +Si 0.124426711 0.124447060 0.174180894 +Si 0.375223157 0.125340281 0.181378167 +Si 0.375223279 0.374659666 0.181378348 +Si 0.874358772 0.124933420 0.181440305 +Si 0.874358866 0.375066522 0.181440586 +Si 0.124426967 0.375552988 0.174181127 +Si 0.624727345 0.124699077 0.173933670 +Si 0.744440308 0.381318001 0.269151525 +Si 0.245230764 0.131283627 0.268312922 +Si 0.504549805 0.132000296 0.268898316 +Si 0.504549917 0.368000262 0.268898422 +Si 0.003744845 0.117788048 0.268440665 +Si 0.003744994 0.382210888 0.268440606 +Si 0.245230946 0.368715933 0.268313257 +Si 0.744440175 0.118681975 0.269151089 +Si 0.036388881 -0.000000414 0.365214513 +Si 0.186149996 -0.000000273 0.319064968 +Si 0.061706556 0.249999398 0.314336645 +Si 0.209788993 0.249999611 0.360942461 +Si 0.563559470 0.000000359 0.317015748 +Si 0.711088811 0.000000235 0.363896739 +Si 0.536300689 0.250000211 0.364598173 +Si 0.684842289 0.249999968 0.315532045 + + + + Writing output data file si.save + Check: negative starting charge= -0.004454 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004467 + + negative rho (up, down): 3.958E-03 0.000E+00 + + total cpu time spent up to now is 12514.4 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.8 + + negative rho (up, down): 3.956E-03 0.000E+00 + + total cpu time spent up to now is 12541.4 secs + + total energy = -474.30607516 Ry + Harris-Foulkes estimate = -474.30623735 Ry + estimated scf accuracy < 0.00026715 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.52E-07, avg # of iterations = 3.3 + + negative rho (up, down): 3.955E-03 0.000E+00 + + total cpu time spent up to now is 12561.3 secs + + total energy = -474.30604494 Ry + Harris-Foulkes estimate = -474.30630611 Ry + estimated scf accuracy < 0.00062093 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.52E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.955E-03 0.000E+00 + + total cpu time spent up to now is 12579.8 secs + + total energy = -474.30614956 Ry + Harris-Foulkes estimate = -474.30620715 Ry + estimated scf accuracy < 0.00017810 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.01E-07, avg # of iterations = 2.5 + + negative rho (up, down): 3.955E-03 0.000E+00 + + total cpu time spent up to now is 12595.7 secs + + total energy = -474.30617461 Ry + Harris-Foulkes estimate = -474.30619330 Ry + estimated scf accuracy < 0.00006380 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.63E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.955E-03 0.000E+00 + + total cpu time spent up to now is 12611.8 secs + + total energy = -474.30618296 Ry + Harris-Foulkes estimate = -474.30618576 Ry + estimated scf accuracy < 0.00000614 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.49E-09, avg # of iterations = 3.2 + + negative rho (up, down): 3.955E-03 0.000E+00 + + total cpu time spent up to now is 12630.4 secs + + total energy = -474.30618404 Ry + Harris-Foulkes estimate = -474.30618603 Ry + estimated scf accuracy < 0.00000676 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.49E-09, avg # of iterations = 2.3 + + negative rho (up, down): 3.955E-03 0.000E+00 + + total cpu time spent up to now is 12646.0 secs + + total energy = -474.30618492 Ry + Harris-Foulkes estimate = -474.30618531 Ry + estimated scf accuracy < 0.00000124 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.06E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.955E-03 0.000E+00 + + total cpu time spent up to now is 12662.7 secs + + total energy = -474.30618511 Ry + Harris-Foulkes estimate = -474.30618515 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.31E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.955E-03 0.000E+00 + + total cpu time spent up to now is 12680.5 secs + + total energy = -474.30618513 Ry + Harris-Foulkes estimate = -474.30618514 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.07E-11, avg # of iterations = 2.7 + + negative rho (up, down): 3.955E-03 0.000E+00 + + total cpu time spent up to now is 12697.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1538 -12.9292 -12.1946 -11.8737 -11.4561 -11.3740 -11.1751 -11.1352 + -11.0608 -10.9262 -10.8114 -10.6692 -10.6304 -10.4905 -10.2558 -10.2202 + -10.0981 -9.9055 -9.8088 -9.6490 -9.3496 -9.2957 -9.1317 -9.0956 + -8.2639 -8.0148 -8.0008 -7.9513 -7.8702 -7.8691 -7.8452 -7.8367 + -7.7867 -7.4416 -7.2036 -7.1187 -6.6313 -6.5870 -6.3074 -6.2690 + -6.2124 -6.0748 -5.8170 -5.3616 -5.2849 -5.1032 -5.0691 -5.0249 + -4.9876 -4.8678 -4.8073 -4.7310 -4.5505 -4.4519 -4.4069 -4.3543 + -4.3341 -4.3001 -4.1748 -4.1420 -4.1175 -3.9701 -3.9429 -3.9296 + -3.8590 -3.7956 -3.7120 -3.5485 -3.5066 -3.4484 -3.3582 -3.3526 + -3.0894 -3.0818 -2.9971 -2.8508 -2.7696 -2.7030 -2.5489 -2.4548 + -2.3691 -2.3346 -2.3018 -2.2545 -2.2295 -2.1055 -2.0604 -2.0089 + -1.5573 -1.5336 -0.7334 -0.7229 -0.4882 -0.4866 -0.1778 -0.0515 + 0.1266 0.2335 0.2717 0.2833 0.4383 0.4871 0.5301 0.7533 + 0.7650 0.7922 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0198 -12.7922 -12.0742 -11.9977 -11.7614 -11.7364 -11.3426 -11.1571 + -11.0866 -11.0026 -10.8197 -10.6338 -10.6216 -10.3284 -10.1477 -10.1068 + -9.8146 -9.7588 -9.7268 -9.6891 -9.6475 -9.5193 -9.4576 -8.5596 + -8.4867 -8.4257 -8.1439 -8.0666 -7.9242 -7.7727 -7.4509 -7.2842 + -7.2204 -7.2107 -7.2028 -6.6912 -6.5630 -6.5199 -5.8064 -5.7979 + -5.7898 -5.7838 -5.7291 -5.5275 -5.4201 -5.3825 -5.2971 -5.1778 + -5.1154 -5.0970 -5.0074 -4.8961 -4.7393 -4.7200 -4.6837 -4.5015 + -4.3996 -4.3774 -4.3579 -4.3454 -4.2153 -4.0895 -3.9525 -3.9353 + -3.8382 -3.7407 -3.6008 -3.5561 -3.5164 -3.5080 -3.5064 -3.4952 + -3.4004 -3.3548 -3.2870 -3.1750 -3.1568 -3.0895 -2.9558 -2.8050 + -2.7233 -2.7092 -2.4246 -2.3600 -2.2926 -2.2260 -1.9338 -1.8619 + -0.9959 -0.9528 -0.7254 -0.6625 -0.2059 -0.1390 -0.0092 0.0804 + 0.3753 0.4184 0.5360 0.6905 0.7226 0.8486 0.8748 0.9749 + 1.0361 1.0732 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6324 -12.6181 -12.3955 -12.3772 -11.7124 -11.6994 -11.4554 -11.4448 + -11.0281 -11.0254 -10.6416 -10.6410 -10.5443 -10.5367 -10.2480 -10.2268 + -9.8631 -9.8576 -9.6388 -9.6180 -9.4609 -9.4391 -9.1483 -9.1345 + -8.2181 -8.1854 -8.1435 -8.1306 -7.8499 -7.8432 -7.4603 -7.4554 + -6.6384 -6.6344 -6.5255 -6.5194 -6.2984 -6.2897 -5.8754 -5.8550 + -5.6798 -5.6783 -5.5002 -5.4989 -5.4244 -5.4134 -5.1384 -5.1378 + -5.0827 -5.0807 -4.9625 -4.9566 -4.8778 -4.8709 -4.8009 -4.7921 + -4.6199 -4.6161 -4.5542 -4.5487 -4.4182 -4.4106 -4.2505 -4.2450 + -4.1859 -4.1798 -3.8546 -3.8494 -3.8375 -3.8267 -3.5136 -3.5063 + -3.4058 -3.3978 -3.2983 -3.2979 -3.2363 -3.2305 -3.0933 -3.0630 + -3.0444 -3.0345 -2.3526 -2.3485 -1.9442 -1.9226 -1.9033 -1.8346 + -0.7877 -0.7403 -0.7253 -0.6804 0.0091 0.0152 0.3526 0.3538 + 0.4398 0.4556 0.4897 0.5180 1.0250 1.0259 1.1236 1.1336 + 1.1640 1.1784 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0775 -13.0461 -11.9669 -11.9515 -11.4855 -11.4726 -11.2717 -11.2448 + -11.0520 -11.0429 -10.6948 -10.6937 -10.2702 -10.2348 -10.0540 -10.0521 + -10.0495 -10.0382 -9.9547 -9.9427 -9.7954 -9.7824 -8.4730 -8.4668 + -8.3154 -8.3083 -8.0957 -8.0777 -7.8416 -7.8373 -7.8345 -7.8076 + -7.7307 -7.7231 -7.1609 -7.1553 -6.5848 -6.5758 -6.2939 -6.2891 + -6.1600 -6.1586 -5.6967 -5.6917 -5.1009 -5.0890 -5.0519 -5.0342 + -4.9184 -4.9055 -4.7466 -4.7392 -4.5875 -4.5806 -4.3042 -4.2980 + -4.2883 -4.2759 -4.1012 -4.0875 -3.9798 -3.9571 -3.8147 -3.7752 + -3.7070 -3.6997 -3.6387 -3.6298 -3.4548 -3.4405 -3.3717 -3.3670 + -3.2370 -3.2296 -3.2174 -3.2147 -2.7805 -2.7766 -2.7708 -2.7608 + -2.3440 -2.3141 -2.3047 -2.2903 -2.1101 -2.1075 -2.0823 -2.0401 + -1.5461 -1.5235 -0.7307 -0.7161 -0.3318 -0.3194 0.0221 0.0312 + 0.3171 0.3228 0.4855 0.4902 0.5225 0.5410 0.6036 0.6207 + 0.8184 0.8336 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9425 -12.9114 -11.9160 -11.8907 -11.8391 -11.8265 -11.3700 -11.3578 + -11.0314 -11.0170 -10.6100 -10.5996 -10.5636 -10.5587 -9.9764 -9.9662 + -9.9408 -9.9354 -9.7025 -9.6942 -9.6696 -9.6526 -9.0251 -9.0217 + -8.3546 -8.3394 -8.0612 -8.0580 -7.7969 -7.7872 -7.5303 -7.5126 + -7.2507 -7.2284 -6.9369 -6.9266 -6.5336 -6.5226 -5.8574 -5.8562 + -5.7245 -5.7187 -5.7167 -5.7119 -5.4197 -5.4167 -5.2498 -5.2178 + -5.0093 -5.0027 -4.8849 -4.8646 -4.8575 -4.8508 -4.4289 -4.4227 + -4.3621 -4.3465 -4.3044 -4.2930 -3.9817 -3.9731 -3.9038 -3.8980 + -3.8489 -3.8380 -3.7028 -3.6973 -3.5970 -3.5859 -3.5116 -3.4988 + -3.3384 -3.3279 -3.2161 -3.2047 -3.1656 -3.1599 -2.9919 -2.9772 + -2.7878 -2.7857 -2.6698 -2.6553 -2.2574 -2.2161 -1.9030 -1.8560 + -0.9672 -0.9610 -0.6934 -0.6790 -0.0139 -0.0017 0.3359 0.3590 + 0.5239 0.5421 0.7199 0.7239 0.8280 0.8372 0.9050 0.9147 + 1.1545 1.1814 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5501 -12.5404 -12.5240 -12.5021 -11.5111 -11.4924 -11.4798 -11.4686 + -11.0589 -11.0559 -11.0168 -11.0164 -10.2733 -10.2677 -10.2664 -10.2566 + -9.6257 -9.6195 -9.5771 -9.5674 -9.4881 -9.4876 -9.4346 -9.4183 + -8.1780 -8.1531 -8.1383 -8.1166 -7.7281 -7.7271 -7.5392 -7.5347 + -6.7091 -6.6971 -6.6029 -6.6024 -6.1721 -6.1533 -6.0379 -6.0314 + -5.6145 -5.6089 -5.4892 -5.4887 -5.4104 -5.4023 -5.2771 -5.2534 + -5.1171 -5.1121 -4.7968 -4.7921 -4.7528 -4.7450 -4.6972 -4.6954 + -4.5441 -4.5409 -4.5228 -4.5208 -4.3993 -4.3972 -4.3316 -4.3281 + -4.0833 -4.0816 -4.0275 -4.0251 -3.7627 -3.7591 -3.6119 -3.6057 + -3.4561 -3.4502 -3.2455 -3.2426 -3.2227 -3.1906 -3.1527 -3.1420 + -2.9971 -2.9941 -2.7390 -2.7219 -1.9313 -1.9046 -1.8951 -1.8230 + -0.7825 -0.7347 -0.7288 -0.6828 0.4690 0.4756 0.5467 0.5700 + 0.6588 0.6814 0.7185 0.7297 1.0026 1.0067 1.0881 1.0882 + 1.1128 1.1228 + + the Fermi energy is -1.6900 ev + +! total energy = -474.30618513 Ry + Harris-Foulkes estimate = -474.30618514 Ry + estimated scf accuracy < 5.9E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2980.00076139 Ry + hartree contribution = 1521.76202300 Ry + xc contribution = -255.73497015 Ry + ewald contribution = 1239.66755264 Ry + smearing contrib. (-TS) = -0.00002923 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 3.955E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00231195 -0.02331870 0.00791062 + atom 2 type 2 force = -0.00231188 0.02331872 0.00791067 + atom 3 type 2 force = 0.00165104 -0.02367668 0.00835725 + atom 4 type 2 force = 0.00165104 0.02367667 0.00835725 + atom 5 type 2 force = 0.00209813 -0.02336600 0.00797787 + atom 6 type 2 force = 0.00209799 0.02336601 0.00797790 + atom 7 type 2 force = -0.00214643 -0.02333217 0.00794893 + atom 8 type 2 force = -0.00214649 0.02333215 0.00794890 + atom 9 type 2 force = 0.00153508 -0.02367395 0.00836115 + atom 10 type 2 force = 0.00153511 0.02367396 0.00836118 + atom 11 type 2 force = -0.00169745 -0.02373053 0.00842162 + atom 12 type 2 force = -0.00169749 0.02373052 0.00842159 + atom 13 type 2 force = -0.00145116 -0.02367606 0.00837618 + atom 14 type 2 force = -0.00145114 0.02367608 0.00837620 + atom 15 type 2 force = 0.00176535 -0.02332071 0.00795846 + atom 16 type 2 force = 0.00176545 0.02332071 0.00795846 + atom 17 type 1 force = 0.00612350 -0.00000017 -0.00294479 + atom 18 type 1 force = -0.00553564 0.00000002 -0.00115077 + atom 19 type 1 force = 0.00581075 0.00000013 -0.00096723 + atom 20 type 1 force = -0.00552855 -0.00000004 -0.00289280 + atom 21 type 1 force = 0.00496902 -0.00000015 -0.00123164 + atom 22 type 1 force = -0.00454546 0.00000002 -0.00310162 + atom 23 type 1 force = 0.00563469 0.00000008 -0.00317174 + atom 24 type 1 force = -0.00518816 -0.00000004 -0.00133114 + atom 25 type 1 force = -0.00746234 -0.00000025 -0.03330762 + atom 26 type 1 force = 0.00038430 -0.00000043 0.01155270 + atom 27 type 1 force = 0.00655645 0.00000069 -0.02719286 + atom 28 type 1 force = -0.00006756 0.00000017 0.00627603 + atom 29 type 1 force = 0.00622668 -0.00000065 -0.03223202 + atom 30 type 1 force = -0.00184473 -0.00000051 0.00725040 + atom 31 type 1 force = -0.00698102 0.00000029 -0.03016465 + atom 32 type 1 force = -0.00100205 0.00000033 0.01111488 + atom 33 type 1 force = -0.00100340 -0.00256175 -0.00738363 + atom 34 type 1 force = 0.00058802 0.00257547 -0.00837441 + atom 35 type 1 force = -0.00101513 -0.00117026 0.00272941 + atom 36 type 1 force = -0.00101552 0.00117058 0.00272877 + atom 37 type 1 force = -0.00107281 -0.00203568 0.00246887 + atom 38 type 1 force = -0.00107342 0.00203543 0.00246769 + atom 39 type 1 force = 0.00058760 -0.00257586 -0.00837535 + atom 40 type 1 force = -0.00100328 0.00256205 -0.00738307 + atom 41 type 1 force = 0.00630355 0.00394343 -0.00297252 + atom 42 type 1 force = 0.00168875 -0.00114807 -0.00001518 + atom 43 type 1 force = -0.00319853 -0.00037067 -0.00141437 + atom 44 type 1 force = -0.00319823 0.00037046 -0.00141436 + atom 45 type 1 force = -0.00302495 -0.00348306 0.00017597 + atom 46 type 1 force = -0.00302452 0.00348390 0.00017680 + atom 47 type 1 force = 0.00168893 0.00114761 -0.00001525 + atom 48 type 1 force = 0.00630354 -0.00394299 -0.00297223 + atom 49 type 1 force = 0.01053201 -0.00000040 -0.00064384 + atom 50 type 1 force = -0.00706503 0.00000026 -0.00585774 + atom 51 type 1 force = 0.01110634 0.00000031 0.00207929 + atom 52 type 1 force = -0.00973072 0.00000037 0.00307009 + atom 53 type 1 force = 0.00438274 -0.00000033 -0.00250111 + atom 54 type 1 force = -0.00747102 -0.00000049 0.00154336 + atom 55 type 1 force = 0.01402806 -0.00000007 -0.00020289 + atom 56 type 1 force = -0.01074805 0.00000021 0.00495634 + + Total force = 0.037051 Total SCF correction = 0.000114 + + number of scf cycles = 49 + number of bfgs steps = 47 + + energy old = -474.3045205820 Ry + energy new = -474.3061851344 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0294747676 bohr + new conv_thr = 0.0000000281 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624644848 0.375206823 0.173606248 +Si 0.124487076 0.124544387 0.173806261 +Si 0.375143021 0.125332571 0.181836923 +Si 0.375143125 0.374667371 0.181837095 +Si 0.874286266 0.124827657 0.181892699 +Si 0.874286342 0.375172276 0.181892930 +Si 0.124487301 0.375455666 0.173806459 +Si 0.624644669 0.124793141 0.173606052 +Si 0.744500823 0.381518394 0.269175991 +Si 0.245065496 0.131257216 0.268484661 +Si 0.504600665 0.132010444 0.268949174 +Si 0.504600789 0.367990082 0.268949271 +Si 0.003819928 0.117638745 0.268590977 +Si 0.003820075 0.382360246 0.268590928 +Si 0.245065678 0.368742320 0.268484973 +Si 0.744500679 0.118481607 0.269175598 +Si 0.037369682 -0.000000434 0.364980873 +Si 0.185397676 -0.000000273 0.318447962 +Si 0.062336315 0.249999425 0.314170969 +Si 0.209234652 0.249999646 0.360906927 +Si 0.563995048 0.000000329 0.316612076 +Si 0.710509081 0.000000199 0.363727980 +Si 0.537134348 0.250000222 0.364333056 +Si 0.684435807 0.249999993 0.315525459 + + + + Writing output data file si.save + Check: negative starting charge= -0.004467 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004477 + + negative rho (up, down): 3.969E-03 0.000E+00 + + total cpu time spent up to now is 12702.9 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.3 + + negative rho (up, down): 3.966E-03 0.000E+00 + + total cpu time spent up to now is 12730.6 secs + + total energy = -474.30776759 Ry + Harris-Foulkes estimate = -474.30797458 Ry + estimated scf accuracy < 0.00033493 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.90E-07, avg # of iterations = 3.2 + + negative rho (up, down): 3.965E-03 0.000E+00 + + total cpu time spent up to now is 12750.3 secs + + total energy = -474.30773967 Ry + Harris-Foulkes estimate = -474.30805366 Ry + estimated scf accuracy < 0.00073739 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.90E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.965E-03 0.000E+00 + + total cpu time spent up to now is 12768.6 secs + + total energy = -474.30787170 Ry + Harris-Foulkes estimate = -474.30792394 Ry + estimated scf accuracy < 0.00014107 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.02E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.964E-03 0.000E+00 + + total cpu time spent up to now is 12785.3 secs + + total energy = -474.30789161 Ry + Harris-Foulkes estimate = -474.30791721 Ry + estimated scf accuracy < 0.00008988 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.11E-08, avg # of iterations = 2.5 + + negative rho (up, down): 3.965E-03 0.000E+00 + + total cpu time spent up to now is 12800.9 secs + + total energy = -474.30790350 Ry + Harris-Foulkes estimate = -474.30790541 Ry + estimated scf accuracy < 0.00000396 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.25E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.965E-03 0.000E+00 + + total cpu time spent up to now is 12822.9 secs + + total energy = -474.30790466 Ry + Harris-Foulkes estimate = -474.30790605 Ry + estimated scf accuracy < 0.00000410 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.25E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.965E-03 0.000E+00 + + total cpu time spent up to now is 12839.0 secs + + total energy = -474.30790518 Ry + Harris-Foulkes estimate = -474.30790554 Ry + estimated scf accuracy < 0.00000125 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.12E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.965E-03 0.000E+00 + + total cpu time spent up to now is 12855.3 secs + + total energy = -474.30790534 Ry + Harris-Foulkes estimate = -474.30790541 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.34E-10, avg # of iterations = 2.3 + + negative rho (up, down): 3.965E-03 0.000E+00 + + total cpu time spent up to now is 12871.7 secs + + total energy = -474.30790537 Ry + Harris-Foulkes estimate = -474.30790539 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.55E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.965E-03 0.000E+00 + + total cpu time spent up to now is 12889.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1588 -12.9381 -12.1883 -11.8768 -11.4663 -11.3721 -11.1762 -11.1374 + -11.0575 -10.9236 -10.8064 -10.6749 -10.6278 -10.4911 -10.2557 -10.2501 + -10.1308 -9.9175 -9.8169 -9.6420 -9.3503 -9.2940 -9.1274 -9.0958 + -8.2575 -8.0222 -7.9970 -7.9621 -7.8764 -7.8726 -7.8493 -7.8409 + -7.7708 -7.4546 -7.2085 -7.1111 -6.6247 -6.5844 -6.3092 -6.2702 + -6.2125 -6.0753 -5.8106 -5.3746 -5.2856 -5.1151 -5.0720 -5.0243 + -4.9876 -4.8834 -4.8088 -4.7403 -4.5507 -4.4527 -4.4070 -4.3473 + -4.3348 -4.2941 -4.1800 -4.1538 -4.1170 -3.9705 -3.9464 -3.9355 + -3.8609 -3.8003 -3.7042 -3.5410 -3.5129 -3.4457 -3.3619 -3.3580 + -3.1067 -3.0824 -3.0100 -2.8437 -2.7709 -2.6961 -2.5495 -2.4579 + -2.3727 -2.3227 -2.3072 -2.2645 -2.2375 -2.1061 -2.0633 -1.9917 + -1.5508 -1.5297 -0.7202 -0.7043 -0.4978 -0.4905 -0.1797 -0.0463 + 0.1315 0.2316 0.2625 0.2937 0.4456 0.4935 0.5303 0.7517 + 0.7638 0.7858 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0247 -12.8008 -12.0679 -12.0009 -11.7645 -11.7423 -11.3527 -11.1535 + -11.0884 -11.0036 -10.8185 -10.6394 -10.6150 -10.3297 -10.1478 -10.1144 + -9.8273 -9.7759 -9.7365 -9.7119 -9.6455 -9.5109 -9.4554 -8.5482 + -8.4887 -8.4332 -8.1439 -8.0665 -7.9323 -7.7862 -7.4467 -7.2913 + -7.2310 -7.2133 -7.2032 -6.6783 -6.5563 -6.5181 -5.8070 -5.7982 + -5.7872 -5.7853 -5.7278 -5.5387 -5.4239 -5.3898 -5.3008 -5.1764 + -5.1217 -5.1000 -5.0121 -4.8995 -4.7469 -4.7225 -4.6814 -4.4984 + -4.3987 -4.3798 -4.3612 -4.3475 -4.2137 -4.0865 -3.9475 -3.9346 + -3.8477 -3.7447 -3.6040 -3.5513 -3.5188 -3.5079 -3.5045 -3.4978 + -3.4061 -3.3581 -3.2844 -3.1808 -3.1683 -3.0994 -2.9475 -2.8129 + -2.7237 -2.6976 -2.4281 -2.3614 -2.2952 -2.2309 -1.9270 -1.8590 + -0.9923 -0.9510 -0.7087 -0.6462 -0.2030 -0.1486 -0.0126 0.0738 + 0.3819 0.4195 0.5357 0.6937 0.7209 0.8419 0.8629 0.9822 + 1.0389 1.0721 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6347 -12.6245 -12.4008 -12.3878 -11.7052 -11.6960 -11.4574 -11.4497 + -11.0371 -11.0346 -10.6426 -10.6420 -10.5439 -10.5367 -10.2394 -10.2251 + -9.8635 -9.8578 -9.6565 -9.6361 -9.4709 -9.4506 -9.1362 -9.1270 + -8.2273 -8.2020 -8.1496 -8.1401 -7.8499 -7.8463 -7.4580 -7.4549 + -6.6413 -6.6403 -6.5254 -6.5127 -6.3030 -6.2963 -5.8659 -5.8473 + -5.6795 -5.6791 -5.5065 -5.5051 -5.4312 -5.4189 -5.1413 -5.1380 + -5.0831 -5.0806 -4.9600 -4.9577 -4.8848 -4.8783 -4.7975 -4.7921 + -4.6271 -4.6220 -4.5527 -4.5481 -4.4095 -4.4010 -4.2464 -4.2429 + -4.1890 -4.1845 -3.8517 -3.8469 -3.8356 -3.8265 -3.5177 -3.5107 + -3.4109 -3.4034 -3.3011 -3.3009 -3.2321 -3.2296 -3.1036 -3.0738 + -3.0497 -3.0398 -2.3532 -2.3501 -1.9413 -1.9237 -1.9023 -1.8395 + -0.7712 -0.7289 -0.7121 -0.6668 0.0121 0.0229 0.3533 0.3538 + 0.4273 0.4411 0.4781 0.5052 1.0222 1.0252 1.1292 1.1375 + 1.1591 1.1840 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0813 -13.0550 -11.9622 -11.9520 -11.4904 -11.4795 -11.2682 -11.2440 + -11.0536 -11.0454 -10.6916 -10.6905 -10.2914 -10.2636 -10.0520 -10.0514 + -10.0484 -10.0418 -9.9594 -9.9514 -9.8014 -9.7899 -8.4727 -8.4670 + -8.3081 -8.3052 -8.0904 -8.0744 -7.8475 -7.8408 -7.8378 -7.8155 + -7.7411 -7.7338 -7.1566 -7.1505 -6.5800 -6.5683 -6.2953 -6.2914 + -6.1595 -6.1592 -5.7057 -5.7021 -5.1035 -5.0920 -5.0519 -5.0357 + -4.9144 -4.9018 -4.7556 -4.7503 -4.5880 -4.5817 -4.3053 -4.3003 + -4.2926 -4.2815 -4.1034 -4.0921 -3.9804 -3.9600 -3.8136 -3.7790 + -3.7134 -3.7066 -3.6372 -3.6286 -3.4576 -3.4450 -3.3687 -3.3655 + -3.2406 -3.2330 -3.2162 -3.2156 -2.7797 -2.7722 -2.7695 -2.7693 + -2.3467 -2.3221 -2.3129 -2.3020 -2.0962 -2.0935 -2.0837 -2.0435 + -1.5384 -1.5192 -0.7167 -0.6991 -0.3343 -0.3248 0.0228 0.0335 + 0.3173 0.3225 0.4883 0.4931 0.5208 0.5372 0.6101 0.6264 + 0.8141 0.8287 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9461 -12.9200 -11.9173 -11.8950 -11.8364 -11.8276 -11.3748 -11.3645 + -11.0306 -11.0193 -10.6082 -10.6021 -10.5628 -10.5594 -9.9850 -9.9762 + -9.9395 -9.9345 -9.7159 -9.7057 -9.6775 -9.6636 -9.0205 -9.0191 + -8.3543 -8.3415 -8.0581 -8.0545 -7.8124 -7.8035 -7.5300 -7.5145 + -7.2552 -7.2363 -6.9290 -6.9190 -6.5289 -6.5152 -5.8587 -5.8577 + -5.7272 -5.7235 -5.7209 -5.7184 -5.4220 -5.4195 -5.2508 -5.2219 + -5.0098 -5.0031 -4.8899 -4.8663 -4.8588 -4.8534 -4.4311 -4.4259 + -4.3618 -4.3488 -4.3059 -4.2963 -3.9853 -3.9788 -3.9023 -3.8980 + -3.8457 -3.8346 -3.7014 -3.6961 -3.6015 -3.5930 -3.5137 -3.5024 + -3.3386 -3.3300 -3.2176 -3.2081 -3.1660 -3.1607 -2.9966 -2.9834 + -2.7798 -2.7749 -2.6765 -2.6634 -2.2589 -2.2233 -1.8969 -1.8519 + -0.9634 -0.9577 -0.6787 -0.6614 -0.0184 -0.0095 0.3348 0.3561 + 0.5265 0.5399 0.7264 0.7282 0.8226 0.8312 0.8999 0.9084 + 1.1608 1.1863 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5516 -12.5448 -12.5290 -12.5132 -11.5048 -11.4923 -11.4805 -11.4719 + -11.0652 -11.0625 -11.0190 -11.0188 -10.2771 -10.2718 -10.2635 -10.2565 + -9.6249 -9.6212 -9.5788 -9.5688 -9.4978 -9.4973 -9.4387 -9.4226 + -8.1827 -8.1649 -8.1461 -8.1282 -7.7299 -7.7285 -7.5387 -7.5357 + -6.7069 -6.6967 -6.6072 -6.6029 -6.1696 -6.1533 -6.0374 -6.0318 + -5.6170 -5.6118 -5.4885 -5.4879 -5.4147 -5.4067 -5.2786 -5.2577 + -5.1183 -5.1158 -4.7998 -4.7937 -4.7586 -4.7510 -4.7003 -4.6960 + -4.5385 -4.5366 -4.5168 -4.5155 -4.4016 -4.3993 -4.3351 -4.3313 + -4.0837 -4.0826 -4.0248 -4.0229 -3.7598 -3.7581 -3.6084 -3.6027 + -3.4607 -3.4549 -3.2431 -3.2418 -3.2310 -3.2013 -3.1560 -3.1489 + -3.0022 -2.9977 -2.7445 -2.7269 -1.9280 -1.9049 -1.8943 -1.8277 + -0.7651 -0.7225 -0.7155 -0.6691 0.4681 0.4769 0.5382 0.5579 + 0.6460 0.6679 0.7214 0.7278 1.0013 1.0054 1.0859 1.0868 + 1.1159 1.1289 + + the Fermi energy is -1.6882 ev + +! total energy = -474.30790537 Ry + Harris-Foulkes estimate = -474.30790538 Ry + estimated scf accuracy < 9.3E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2981.02060655 Ry + hartree contribution = 1522.26937701 Ry + xc contribution = -255.75191842 Ry + ewald contribution = 1240.19526494 Ry + smearing contrib. (-TS) = -0.00002236 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 3.965E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00234959 -0.02331755 0.00791405 + atom 2 type 2 force = -0.00234952 0.02331758 0.00791407 + atom 3 type 2 force = 0.00174050 -0.02367494 0.00834467 + atom 4 type 2 force = 0.00174051 0.02367491 0.00834466 + atom 5 type 2 force = 0.00211221 -0.02336642 0.00797907 + atom 6 type 2 force = 0.00211209 0.02336645 0.00797910 + atom 7 type 2 force = -0.00217997 -0.02333862 0.00795882 + atom 8 type 2 force = -0.00218003 0.02333860 0.00795880 + atom 9 type 2 force = 0.00159938 -0.02367834 0.00837163 + atom 10 type 2 force = 0.00159940 0.02367835 0.00837165 + atom 11 type 2 force = -0.00177514 -0.02372698 0.00842669 + atom 12 type 2 force = -0.00177516 0.02372696 0.00842667 + atom 13 type 2 force = -0.00156050 -0.02367268 0.00836093 + atom 14 type 2 force = -0.00156048 0.02367270 0.00836096 + atom 15 type 2 force = 0.00180973 -0.02331735 0.00794858 + atom 16 type 2 force = 0.00180981 0.02331736 0.00794857 + atom 17 type 1 force = 0.00618122 -0.00000020 -0.00290917 + atom 18 type 1 force = -0.00571949 0.00000001 -0.00116728 + atom 19 type 1 force = 0.00596647 0.00000015 -0.00095655 + atom 20 type 1 force = -0.00550253 -0.00000008 -0.00291527 + atom 21 type 1 force = 0.00522344 -0.00000014 -0.00123170 + atom 22 type 1 force = -0.00463412 -0.00000003 -0.00307345 + atom 23 type 1 force = 0.00566696 0.00000008 -0.00314004 + atom 24 type 1 force = -0.00532430 -0.00000008 -0.00129296 + atom 25 type 1 force = -0.00723025 -0.00000017 -0.03436613 + atom 26 type 1 force = 0.00033509 -0.00000040 0.01326605 + atom 27 type 1 force = 0.00640790 0.00000067 -0.02901526 + atom 28 type 1 force = -0.00023771 0.00000009 0.00810568 + atom 29 type 1 force = 0.00600207 -0.00000053 -0.03317175 + atom 30 type 1 force = -0.00189726 -0.00000048 0.00857710 + atom 31 type 1 force = -0.00689534 0.00000024 -0.03176733 + atom 32 type 1 force = -0.00099401 0.00000022 0.01323310 + atom 33 type 1 force = -0.00010630 -0.00176993 -0.00495679 + atom 34 type 1 force = -0.00009177 0.00192707 -0.00581330 + atom 35 type 1 force = -0.00100116 -0.00090320 0.00044302 + atom 36 type 1 force = -0.00100134 0.00090350 0.00044246 + atom 37 type 1 force = -0.00018713 -0.00168612 -0.00002336 + atom 38 type 1 force = -0.00018748 0.00168603 -0.00002433 + atom 39 type 1 force = -0.00009210 -0.00192755 -0.00581410 + atom 40 type 1 force = -0.00010622 0.00177025 -0.00495644 + atom 41 type 1 force = 0.00304327 0.00210115 -0.00267419 + atom 42 type 1 force = 0.00072862 -0.00086197 -0.00054489 + atom 43 type 1 force = -0.00197970 -0.00055412 -0.00143860 + atom 44 type 1 force = -0.00197956 0.00055393 -0.00143878 + atom 45 type 1 force = -0.00095485 -0.00191981 -0.00044454 + atom 46 type 1 force = -0.00095458 0.00192048 -0.00044413 + atom 47 type 1 force = 0.00072865 0.00086191 -0.00054505 + atom 48 type 1 force = 0.00304345 -0.00210081 -0.00267384 + atom 49 type 1 force = 0.00614456 -0.00000010 0.00032868 + atom 50 type 1 force = -0.00274447 0.00000014 -0.00582404 + atom 51 type 1 force = 0.00659247 0.00000030 0.00099105 + atom 52 type 1 force = -0.00638877 0.00000013 0.00375395 + atom 53 type 1 force = 0.00147009 -0.00000022 -0.00273606 + atom 54 type 1 force = -0.00445603 -0.00000032 0.00214885 + atom 55 type 1 force = 0.01002840 -0.00000023 0.00075512 + atom 56 type 1 force = -0.00568940 0.00000013 0.00270535 + + Total force = 0.023682 Total SCF correction = 0.000130 + + number of scf cycles = 50 + number of bfgs steps = 48 + + energy old = -474.3061851344 Ry + energy new = -474.3079053739 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0403396949 bohr + new conv_thr = 0.0000000201 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624569688 0.375032810 0.173044681 +Si 0.124534117 0.124734491 0.173149653 +Si 0.374998947 0.125287977 0.182329105 +Si 0.374999029 0.374711972 0.182329241 +Si 0.874219467 0.124630999 0.182345629 +Si 0.874219514 0.375368924 0.182345762 +Si 0.124534293 0.375265540 0.173149772 +Si 0.624569530 0.124967170 0.173044532 +Si 0.744623491 0.381810815 0.269082017 +Si 0.244875416 0.131187808 0.268645364 +Si 0.504600923 0.131986391 0.268937800 +Si 0.504601063 0.368014089 0.268937868 +Si 0.003923261 0.117409009 0.268730049 +Si 0.003923413 0.382590076 0.268730017 +Si 0.244875595 0.368811710 0.268645639 +Si 0.744623348 0.118189229 0.269081695 +Si 0.038702180 -0.000000455 0.364749141 +Si 0.184504555 -0.000000271 0.317429543 +Si 0.063273566 0.249999473 0.313992202 +Si 0.208362820 0.249999687 0.361076164 +Si 0.564492356 0.000000286 0.315991597 +Si 0.709694657 0.000000144 0.363654698 +Si 0.538492978 0.250000218 0.364091700 +Si 0.683825750 0.250000027 0.315585242 + + + + Writing output data file si.save + Check: negative starting charge= -0.004477 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004484 + + negative rho (up, down): 3.984E-03 0.000E+00 + + total cpu time spent up to now is 12894.9 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 4.2 + + negative rho (up, down): 3.979E-03 0.000E+00 + + total cpu time spent up to now is 12924.0 secs + + total energy = -474.30873025 Ry + Harris-Foulkes estimate = -474.30910684 Ry + estimated scf accuracy < 0.00061247 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.48E-07, avg # of iterations = 5.0 + + negative rho (up, down): 3.978E-03 0.000E+00 + + total cpu time spent up to now is 12945.3 secs + + total energy = -474.30867695 Ry + Harris-Foulkes estimate = -474.30923604 Ry + estimated scf accuracy < 0.00131265 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.48E-07, avg # of iterations = 3.0 + + negative rho (up, down): 3.977E-03 0.000E+00 + + total cpu time spent up to now is 12963.5 secs + + total energy = -474.30891466 Ry + Harris-Foulkes estimate = -474.30900401 Ry + estimated scf accuracy < 0.00023350 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.33E-07, avg # of iterations = 3.2 + + negative rho (up, down): 3.977E-03 0.000E+00 + + total cpu time spent up to now is 12980.6 secs + + total energy = -474.30894460 Ry + Harris-Foulkes estimate = -474.30899878 Ry + estimated scf accuracy < 0.00019960 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.13E-07, avg # of iterations = 2.2 + + negative rho (up, down): 3.977E-03 0.000E+00 + + total cpu time spent up to now is 12996.0 secs + + total energy = -474.30896937 Ry + Harris-Foulkes estimate = -474.30897365 Ry + estimated scf accuracy < 0.00000915 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.20E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.977E-03 0.000E+00 + + total cpu time spent up to now is 13016.0 secs + + total energy = -474.30897116 Ry + Harris-Foulkes estimate = -474.30897520 Ry + estimated scf accuracy < 0.00001381 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.20E-09, avg # of iterations = 2.3 + + negative rho (up, down): 3.977E-03 0.000E+00 + + total cpu time spent up to now is 13032.1 secs + + total energy = -474.30897283 Ry + Harris-Foulkes estimate = -474.30897372 Ry + estimated scf accuracy < 0.00000304 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.73E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.977E-03 0.000E+00 + + total cpu time spent up to now is 13048.5 secs + + total energy = -474.30897327 Ry + Harris-Foulkes estimate = -474.30897337 Ry + estimated scf accuracy < 0.00000030 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.72E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.977E-03 0.000E+00 + + total cpu time spent up to now is 13066.1 secs + + total energy = -474.30897333 Ry + Harris-Foulkes estimate = -474.30897335 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.25E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.977E-03 0.000E+00 + + total cpu time spent up to now is 13083.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1640 -12.9472 -12.1822 -11.8812 -11.4809 -11.3663 -11.1803 -11.1441 + -11.0487 -10.9170 -10.7998 -10.6789 -10.6263 -10.4915 -10.2883 -10.2552 + -10.1701 -9.9350 -9.8290 -9.6315 -9.3518 -9.2940 -9.1162 -9.1004 + -8.2451 -8.0353 -7.9880 -7.9772 -7.8870 -7.8787 -7.8684 -7.8343 + -7.7482 -7.4703 -7.2134 -7.0984 -6.6172 -6.5774 -6.3113 -6.2720 + -6.2127 -6.0766 -5.8031 -5.3911 -5.2876 -5.1292 -5.0765 -5.0245 + -4.9888 -4.9053 -4.8107 -4.7529 -4.5493 -4.4548 -4.4082 -4.3383 + -4.3350 -4.2841 -4.1845 -4.1677 -4.1154 -3.9699 -3.9508 -3.9420 + -3.8600 -3.8055 -3.6917 -3.5343 -3.5194 -3.4403 -3.3663 -3.3629 + -3.1296 -3.0837 -3.0266 -2.8331 -2.7709 -2.6953 -2.5519 -2.4610 + -2.3789 -2.3144 -2.3003 -2.2784 -2.2490 -2.1083 -2.0702 -1.9658 + -1.5400 -1.5223 -0.7022 -0.6805 -0.5124 -0.4918 -0.1849 -0.0406 + 0.1359 0.2261 0.2509 0.3084 0.4557 0.5025 0.5342 0.7499 + 0.7621 0.7762 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0297 -12.8098 -12.0616 -12.0041 -11.7689 -11.7480 -11.3671 -11.1507 + -11.0905 -11.0091 -10.8137 -10.6480 -10.5998 -10.3300 -10.1478 -10.1283 + -9.8452 -9.7992 -9.7521 -9.7371 -9.6407 -9.4987 -9.4498 -8.5310 + -8.4918 -8.4446 -8.1454 -8.0667 -7.9422 -7.8061 -7.4401 -7.3018 + -7.2493 -7.2178 -7.1939 -6.6574 -6.5483 -6.5128 -5.8073 -5.7995 + -5.7871 -5.7851 -5.7248 -5.5527 -5.4314 -5.3960 -5.3075 -5.1752 + -5.1308 -5.1035 -5.0178 -4.9041 -4.7550 -4.7268 -4.6786 -4.4940 + -4.3964 -4.3852 -4.3640 -4.3505 -4.2126 -4.0791 -3.9415 -3.9327 + -3.8597 -3.7511 -3.6055 -3.5493 -3.5229 -3.5076 -3.5003 -3.4974 + -3.4115 -3.3619 -3.2810 -3.1960 -3.1760 -3.1134 -2.9307 -2.8240 + -2.7256 -2.6775 -2.4318 -2.3621 -2.2999 -2.2377 -1.9201 -1.8601 + -0.9864 -0.9470 -0.6868 -0.6251 -0.1969 -0.1606 -0.0154 0.0628 + 0.3898 0.4190 0.5343 0.6979 0.7195 0.8345 0.8501 0.9923 + 1.0424 1.0696 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6364 -12.6315 -12.4059 -12.3990 -11.6962 -11.6952 -11.4604 -11.4559 + -11.0492 -11.0487 -10.6475 -10.6458 -10.5403 -10.5365 -10.2196 -10.2194 + -9.8632 -9.8577 -9.6784 -9.6648 -9.4830 -9.4692 -9.1180 -9.1170 + -8.2362 -8.2278 -8.1554 -8.1546 -7.8485 -7.8483 -7.4543 -7.4541 + -6.6460 -6.6453 -6.5239 -6.5024 -6.3087 -6.3080 -5.8511 -5.8346 + -5.6818 -5.6788 -5.5106 -5.5100 -5.4383 -5.4271 -5.1460 -5.1388 + -5.0837 -5.0806 -4.9608 -4.9568 -4.8955 -4.8912 -4.7934 -4.7921 + -4.6386 -4.6318 -4.5497 -4.5469 -4.4015 -4.3918 -4.2418 -4.2401 + -4.1921 -4.1915 -3.8430 -3.8395 -3.8316 -3.8239 -3.5229 -3.5167 + -3.4157 -3.4102 -3.3050 -3.3019 -3.2269 -3.2230 -3.1133 -3.0921 + -3.0547 -3.0470 -2.3525 -2.3506 -1.9396 -1.9282 -1.9031 -1.8517 + -0.7486 -0.7126 -0.6932 -0.6489 0.0174 0.0351 0.3525 0.3555 + 0.4142 0.4201 0.4642 0.4826 1.0193 1.0241 1.1359 1.1413 + 1.1494 1.1654 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0829 -13.0663 -11.9576 -11.9535 -11.4973 -11.4903 -11.2588 -11.2407 + -11.0574 -11.0517 -10.6856 -10.6821 -10.3182 -10.3036 -10.0542 -10.0518 + -10.0448 -10.0402 -9.9659 -9.9618 -9.8093 -9.8000 -8.4748 -8.4704 + -8.3005 -8.2977 -8.0776 -8.0675 -7.8584 -7.8467 -7.8447 -7.8279 + -7.7522 -7.7442 -7.1495 -7.1414 -6.5731 -6.5581 -6.2972 -6.2944 + -6.1603 -6.1594 -5.7177 -5.7154 -5.1065 -5.0956 -5.0538 -5.0405 + -4.9092 -4.8971 -4.7672 -4.7634 -4.5881 -4.5841 -4.3038 -4.3030 + -4.2985 -4.2902 -4.1035 -4.0954 -3.9811 -3.9644 -3.8081 -3.7835 + -3.7204 -3.7142 -3.6335 -3.6267 -3.4604 -3.4500 -3.3639 -3.3634 + -3.2447 -3.2378 -3.2174 -3.2146 -2.7901 -2.7812 -2.7633 -2.7606 + -2.3504 -2.3346 -2.3259 -2.3199 -2.0859 -2.0759 -2.0689 -2.0513 + -1.5249 -1.5125 -0.6983 -0.6773 -0.3389 -0.3332 0.0234 0.0358 + 0.3184 0.3209 0.4914 0.4994 0.5185 0.5311 0.6172 0.6351 + 0.8086 0.8209 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9476 -12.9311 -11.9164 -11.9013 -11.8335 -11.8298 -11.3815 -11.3749 + -11.0295 -11.0229 -10.6075 -10.6051 -10.5589 -10.5577 -9.9969 -9.9912 + -9.9389 -9.9336 -9.7311 -9.7226 -9.6852 -9.6740 -9.0158 -9.0137 + -8.3532 -8.3444 -8.0541 -8.0508 -7.8343 -7.8259 -7.5275 -7.5160 + -7.2611 -7.2495 -6.9153 -6.9041 -6.5222 -6.5045 -5.8611 -5.8602 + -5.7346 -5.7332 -5.7247 -5.7207 -5.4270 -5.4220 -5.2513 -5.2288 + -5.0111 -5.0055 -4.8929 -4.8783 -4.8561 -4.8501 -4.4340 -4.4298 + -4.3615 -4.3528 -4.3068 -4.3001 -3.9888 -3.9858 -3.9022 -3.9000 + -3.8403 -3.8302 -3.6996 -3.6950 -3.6053 -3.6002 -3.5158 -3.5074 + -3.3378 -3.3332 -3.2180 -3.2107 -3.1667 -3.1611 -3.0029 -2.9916 + -2.7664 -2.7565 -2.6833 -2.6759 -2.2608 -2.2349 -1.8905 -1.8513 + -0.9568 -0.9518 -0.6594 -0.6388 -0.0252 -0.0197 0.3355 0.3524 + 0.5305 0.5388 0.7314 0.7389 0.8142 0.8216 0.8924 0.8989 + 1.1707 1.1922 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5511 -12.5472 -12.5349 -12.5277 -11.4972 -11.4946 -11.4816 -11.4765 + -11.0731 -11.0725 -11.0235 -11.0233 -10.2788 -10.2762 -10.2554 -10.2551 + -9.6255 -9.6240 -9.5850 -9.5766 -9.5071 -9.5050 -9.4425 -9.4281 + -8.1870 -8.1827 -8.1530 -8.1465 -7.7310 -7.7286 -7.5372 -7.5362 + -6.7015 -6.6922 -6.6153 -6.6052 -6.1663 -6.1554 -6.0343 -6.0294 + -5.6204 -5.6163 -5.4882 -5.4865 -5.4190 -5.4129 -5.2761 -5.2626 + -5.1220 -5.1198 -4.8050 -4.7974 -4.7660 -4.7592 -4.7025 -4.6957 + -4.5347 -4.5326 -4.5152 -4.5089 -4.4051 -4.4034 -4.3386 -4.3376 + -4.0838 -4.0834 -4.0204 -4.0195 -3.7532 -3.7511 -3.6004 -3.5953 + -3.4658 -3.4618 -3.2440 -3.2362 -3.2348 -3.2189 -3.1588 -3.1580 + -3.0080 -3.0009 -2.7485 -2.7347 -1.9252 -1.9084 -1.8951 -1.8397 + -0.7420 -0.7054 -0.6956 -0.6505 0.4665 0.4810 0.5269 0.5359 + 0.6324 0.6475 0.7247 0.7265 1.0010 1.0053 1.0839 1.0853 + 1.1220 1.1380 + + the Fermi energy is -1.6867 ev + +! total energy = -474.30897333 Ry + Harris-Foulkes estimate = -474.30897334 Ry + estimated scf accuracy < 0.00000002 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2982.44147934 Ry + hartree contribution = 1522.97712601 Ry + xc contribution = -255.77294244 Ry + ewald contribution = 1240.92833502 Ry + smearing contrib. (-TS) = -0.00001257 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 3.977E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00239451 -0.02331219 0.00792076 + atom 2 type 2 force = -0.00239444 0.02331220 0.00792078 + atom 3 type 2 force = 0.00187439 -0.02366928 0.00833409 + atom 4 type 2 force = 0.00187437 0.02366926 0.00833406 + atom 5 type 2 force = 0.00211158 -0.02336305 0.00798886 + atom 6 type 2 force = 0.00211148 0.02336305 0.00798887 + atom 7 type 2 force = -0.00221405 -0.02334406 0.00797903 + atom 8 type 2 force = -0.00221412 0.02334403 0.00797902 + atom 9 type 2 force = 0.00167753 -0.02368265 0.00838887 + atom 10 type 2 force = 0.00167757 0.02368267 0.00838889 + atom 11 type 2 force = -0.00184486 -0.02371890 0.00843446 + atom 12 type 2 force = -0.00184486 0.02371887 0.00843445 + atom 13 type 2 force = -0.00173212 -0.02366507 0.00834424 + atom 14 type 2 force = -0.00173210 0.02366507 0.00834424 + atom 15 type 2 force = 0.00189362 -0.02330993 0.00793696 + atom 16 type 2 force = 0.00189366 0.02330993 0.00793696 + atom 17 type 1 force = 0.00625073 -0.00000015 -0.00296542 + atom 18 type 1 force = -0.00597654 0.00000005 -0.00125629 + atom 19 type 1 force = 0.00607191 0.00000009 -0.00103996 + atom 20 type 1 force = -0.00537512 -0.00000010 -0.00301978 + atom 21 type 1 force = 0.00565115 -0.00000013 -0.00129883 + atom 22 type 1 force = -0.00479688 -0.00000003 -0.00312038 + atom 23 type 1 force = 0.00568553 0.00000006 -0.00316334 + atom 24 type 1 force = -0.00544859 -0.00000009 -0.00132244 + atom 25 type 1 force = -0.00689683 -0.00000004 -0.03617581 + atom 26 type 1 force = 0.00024128 -0.00000027 0.01497290 + atom 27 type 1 force = 0.00618065 0.00000041 -0.03237368 + atom 28 type 1 force = -0.00049575 -0.00000001 0.01015172 + atom 29 type 1 force = 0.00567057 -0.00000040 -0.03474937 + atom 30 type 1 force = -0.00191231 -0.00000031 0.00959169 + atom 31 type 1 force = -0.00677129 0.00000020 -0.03462517 + atom 32 type 1 force = -0.00092993 0.00000007 0.01562780 + atom 33 type 1 force = 0.00077174 -0.00018857 -0.00075067 + atom 34 type 1 force = -0.00073479 0.00049065 -0.00116839 + atom 35 type 1 force = -0.00085889 -0.00017218 -0.00206186 + atom 36 type 1 force = -0.00085893 0.00017248 -0.00206217 + atom 37 type 1 force = 0.00104512 -0.00083665 -0.00254027 + atom 38 type 1 force = 0.00104500 0.00083668 -0.00254063 + atom 39 type 1 force = -0.00073484 -0.00049104 -0.00116860 + atom 40 type 1 force = 0.00077158 0.00018878 -0.00075045 + atom 41 type 1 force = -0.00190531 -0.00039150 -0.00151252 + atom 42 type 1 force = -0.00100328 0.00029821 -0.00105559 + atom 43 type 1 force = 0.00028997 -0.00026755 -0.00113271 + atom 44 type 1 force = 0.00028976 0.00026729 -0.00113298 + atom 45 type 1 force = 0.00207837 0.00043342 -0.00109964 + atom 46 type 1 force = 0.00207837 -0.00043317 -0.00109979 + atom 47 type 1 force = -0.00100346 -0.00029793 -0.00105588 + atom 48 type 1 force = -0.00190510 0.00039158 -0.00151197 + atom 49 type 1 force = -0.00020579 0.00000028 0.00123601 + atom 50 type 1 force = 0.00300648 -0.00000002 -0.00561481 + atom 51 type 1 force = -0.00113539 0.00000028 -0.00133089 + atom 52 type 1 force = -0.00021642 -0.00000001 0.00386562 + atom 53 type 1 force = -0.00226724 -0.00000011 -0.00322305 + atom 54 type 1 force = -0.00002430 -0.00000005 0.00202250 + atom 55 type 1 force = 0.00225195 -0.00000025 0.00139712 + atom 56 type 1 force = 0.00333370 0.00000012 -0.00159655 + + Total force = 0.012829 Total SCF correction = 0.000197 + + number of scf cycles = 51 + number of bfgs steps = 49 + + energy old = -474.3079053739 Ry + energy new = -474.3089733262 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0070130952 bohr + new conv_thr = 0.0000000112 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624590962 0.375008875 0.172968318 +Si 0.124511657 0.124769140 0.173051869 +Si 0.374962587 0.125273322 0.182266046 +Si 0.374962665 0.374726640 0.182266166 +Si 0.874250147 0.124588534 0.182263426 +Si 0.874250187 0.375411390 0.182263538 +Si 0.124511828 0.375230874 0.173051975 +Si 0.624590799 0.124991115 0.172968179 +Si 0.744603403 0.381824353 0.269005335 +Si 0.244856476 0.131189777 0.268604019 +Si 0.504585600 0.131973583 0.268885742 +Si 0.504585734 0.368026887 0.268885800 +Si 0.003971267 0.117399852 0.268689427 +Si 0.003971423 0.382599248 0.268689396 +Si 0.244856649 0.368809748 0.268604284 +Si 0.744603268 0.118175697 0.269005033 +Si 0.038753800 -0.000000448 0.364793011 +Si 0.184573855 -0.000000270 0.317199874 +Si 0.063304496 0.249999485 0.313965125 +Si 0.208293353 0.249999689 0.361238193 +Si 0.564435622 0.000000280 0.315867622 +Si 0.709649677 0.000000139 0.363742127 +Si 0.538660133 0.250000208 0.364146673 +Si 0.683870746 0.250000032 0.315567362 + + + + Writing output data file si.save + Check: negative starting charge= -0.004484 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004482 + + negative rho (up, down): 3.977E-03 0.000E+00 + + total cpu time spent up to now is 13089.5 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 3.41E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.977E-03 0.000E+00 + + total cpu time spent up to now is 13128.6 secs + + total energy = -474.30911999 Ry + Harris-Foulkes estimate = -474.30912422 Ry + estimated scf accuracy < 0.00000849 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.82E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.977E-03 0.000E+00 + + total cpu time spent up to now is 13148.7 secs + + total energy = -474.30911588 Ry + Harris-Foulkes estimate = -474.30912732 Ry + estimated scf accuracy < 0.00003272 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.82E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.977E-03 0.000E+00 + + total cpu time spent up to now is 13168.3 secs + + total energy = -474.30912105 Ry + Harris-Foulkes estimate = -474.30912416 Ry + estimated scf accuracy < 0.00001159 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.82E-09, avg # of iterations = 2.2 + + negative rho (up, down): 3.977E-03 0.000E+00 + + total cpu time spent up to now is 13184.0 secs + + total energy = -474.30912238 Ry + Harris-Foulkes estimate = -474.30912299 Ry + estimated scf accuracy < 0.00000157 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.94E-10, avg # of iterations = 3.5 + + negative rho (up, down): 3.977E-03 0.000E+00 + + total cpu time spent up to now is 13201.9 secs + + total energy = -474.30912262 Ry + Harris-Foulkes estimate = -474.30912287 Ry + estimated scf accuracy < 0.00000074 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.21E-10, avg # of iterations = 2.7 + + negative rho (up, down): 3.977E-03 0.000E+00 + + total cpu time spent up to now is 13217.9 secs + + total energy = -474.30912272 Ry + Harris-Foulkes estimate = -474.30912280 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.38E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.977E-03 0.000E+00 + + total cpu time spent up to now is 13234.2 secs + + total energy = -474.30912276 Ry + Harris-Foulkes estimate = -474.30912277 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.16E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.977E-03 0.000E+00 + + total cpu time spent up to now is 13251.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1644 -12.9479 -12.1829 -11.8815 -11.4818 -11.3660 -11.1816 -11.1463 + -11.0491 -10.9157 -10.8011 -10.6776 -10.6271 -10.4904 -10.2868 -10.2556 + -10.1683 -9.9354 -9.8300 -9.6315 -9.3522 -9.2949 -9.1145 -9.1028 + -8.2435 -8.0375 -7.9871 -7.9764 -7.8877 -7.8803 -7.8713 -7.8348 + -7.7486 -7.4682 -7.2119 -7.0977 -6.6177 -6.5770 -6.3114 -6.2721 + -6.2128 -6.0770 -5.8043 -5.3900 -5.2879 -5.1276 -5.0768 -5.0245 + -4.9896 -4.9054 -4.8110 -4.7530 -4.5488 -4.4553 -4.4090 -4.3389 + -4.3347 -4.2833 -4.1840 -4.1686 -4.1150 -3.9698 -3.9495 -3.9412 + -3.8591 -3.8060 -3.6906 -3.5357 -3.5190 -3.4408 -3.3666 -3.3617 + -3.1281 -3.0840 -3.0251 -2.8331 -2.7704 -2.6993 -2.5529 -2.4600 + -2.3795 -2.3161 -2.2994 -2.2791 -2.2515 -2.1088 -2.0728 -1.9658 + -1.5405 -1.5246 -0.7018 -0.6806 -0.5118 -0.4915 -0.1856 -0.0404 + 0.1347 0.2254 0.2517 0.3088 0.4571 0.5036 0.5358 0.7511 + 0.7615 0.7748 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0301 -12.8104 -12.0625 -12.0044 -11.7691 -11.7487 -11.3679 -11.1513 + -11.0907 -11.0112 -10.8122 -10.6484 -10.5982 -10.3289 -10.1478 -10.1289 + -9.8453 -9.8000 -9.7510 -9.7383 -9.6406 -9.4989 -9.4492 -8.5307 + -8.4927 -8.4461 -8.1460 -8.0655 -7.9423 -7.8069 -7.4404 -7.3024 + -7.2512 -7.2173 -7.1906 -6.6563 -6.5486 -6.5127 -5.8072 -5.7999 + -5.7870 -5.7858 -5.7251 -5.5518 -5.4318 -5.3951 -5.3075 -5.1758 + -5.1326 -5.1038 -5.0184 -4.9047 -4.7551 -4.7281 -4.6788 -4.4936 + -4.3958 -4.3861 -4.3646 -4.3506 -4.2124 -4.0775 -3.9419 -3.9320 + -3.8586 -3.7514 -3.6046 -3.5512 -3.5216 -3.5079 -3.5003 -3.4965 + -3.4112 -3.3617 -3.2813 -3.1957 -3.1758 -3.1146 -2.9295 -2.8248 + -2.7258 -2.6768 -2.4309 -2.3617 -2.3007 -2.2396 -1.9220 -1.8636 + -0.9866 -0.9470 -0.6865 -0.6257 -0.1960 -0.1598 -0.0139 0.0627 + 0.3909 0.4175 0.5337 0.6990 0.7192 0.8353 0.8524 0.9931 + 1.0417 1.0688 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6367 -12.6321 -12.4066 -12.3996 -11.6967 -11.6960 -11.4604 -11.4562 + -11.0505 -11.0488 -10.6490 -10.6473 -10.5386 -10.5363 -10.2185 -10.2168 + -9.8628 -9.8578 -9.6771 -9.6665 -9.4830 -9.4713 -9.1192 -9.1161 + -8.2350 -8.2299 -8.1556 -8.1550 -7.8483 -7.8474 -7.4538 -7.4536 + -6.6439 -6.6439 -6.5247 -6.5034 -6.3096 -6.3087 -5.8505 -5.8343 + -5.6824 -5.6794 -5.5094 -5.5092 -5.4378 -5.4283 -5.1469 -5.1399 + -5.0839 -5.0808 -4.9616 -4.9574 -4.8965 -4.8929 -4.7944 -4.7924 + -4.6397 -4.6331 -4.5496 -4.5471 -4.4032 -4.3938 -4.2426 -4.2395 + -4.1922 -4.1920 -3.8409 -3.8380 -3.8306 -3.8232 -3.5223 -3.5160 + -3.4144 -3.4097 -3.3053 -3.3010 -3.2263 -3.2221 -3.1113 -3.0937 + -3.0528 -3.0472 -2.3518 -2.3496 -1.9401 -1.9309 -1.9058 -1.8563 + -0.7468 -0.7129 -0.6917 -0.6500 0.0187 0.0363 0.3523 0.3569 + 0.4173 0.4202 0.4654 0.4804 1.0203 1.0246 1.1360 1.1400 + 1.1513 1.1656 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0823 -13.0680 -11.9581 -11.9542 -11.4978 -11.4913 -11.2576 -11.2416 + -11.0583 -11.0534 -10.6851 -10.6812 -10.3164 -10.3031 -10.0543 -10.0524 + -10.0434 -10.0404 -9.9665 -9.9626 -9.8093 -9.8004 -8.4762 -8.4723 + -8.3006 -8.2977 -8.0755 -8.0675 -7.8583 -7.8482 -7.8453 -7.8305 + -7.7510 -7.7430 -7.1484 -7.1406 -6.5727 -6.5588 -6.2972 -6.2947 + -6.1603 -6.1599 -5.7174 -5.7156 -5.1053 -5.0953 -5.0544 -5.0419 + -4.9096 -4.8976 -4.7667 -4.7630 -4.5879 -4.5851 -4.3037 -4.3022 + -4.2981 -4.2926 -4.1012 -4.0943 -3.9811 -3.9652 -3.8065 -3.7842 + -3.7192 -3.7135 -3.6330 -3.6270 -3.4590 -3.4497 -3.3647 -3.3636 + -3.2442 -3.2379 -3.2177 -3.2151 -2.7884 -2.7810 -2.7647 -2.7615 + -2.3507 -2.3365 -2.3279 -2.3226 -2.0862 -2.0762 -2.0685 -2.0538 + -1.5252 -1.5148 -0.6976 -0.6777 -0.3387 -0.3331 0.0238 0.0353 + 0.3192 0.3209 0.4926 0.5002 0.5188 0.5304 0.6165 0.6348 + 0.8089 0.8199 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9470 -12.9328 -11.9159 -11.9029 -11.8339 -11.8304 -11.3819 -11.3759 + -11.0295 -11.0236 -10.6077 -10.6056 -10.5577 -10.5566 -9.9961 -9.9907 + -9.9399 -9.9345 -9.7292 -9.7224 -9.6855 -9.6753 -9.0164 -9.0139 + -8.3537 -8.3457 -8.0538 -8.0515 -7.8337 -7.8257 -7.5266 -7.5159 + -7.2616 -7.2516 -6.9137 -6.9021 -6.5219 -6.5052 -5.8613 -5.8605 + -5.7344 -5.7333 -5.7247 -5.7210 -5.4268 -5.4222 -5.2512 -5.2306 + -5.0114 -5.0065 -4.8921 -4.8797 -4.8564 -4.8510 -4.4336 -4.4294 + -4.3617 -4.3537 -4.3060 -4.3000 -3.9877 -3.9850 -3.9029 -3.9006 + -3.8399 -3.8308 -3.6995 -3.6955 -3.6037 -3.5992 -3.5158 -3.5077 + -3.3376 -3.3336 -3.2174 -3.2100 -3.1670 -3.1611 -3.0032 -2.9922 + -2.7662 -2.7559 -2.6817 -2.6766 -2.2610 -2.2371 -1.8918 -1.8551 + -0.9567 -0.9521 -0.6589 -0.6394 -0.0247 -0.0189 0.3373 0.3526 + 0.5313 0.5398 0.7319 0.7392 0.8137 0.8206 0.8921 0.8980 + 1.1715 1.1911 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5507 -12.5468 -12.5362 -12.5294 -11.4978 -11.4960 -11.4811 -11.4770 + -11.0731 -11.0726 -11.0250 -11.0239 -10.2768 -10.2746 -10.2554 -10.2543 + -9.6259 -9.6241 -9.5860 -9.5784 -9.5060 -9.5043 -9.4430 -9.4293 + -8.1862 -8.1838 -8.1525 -8.1486 -7.7293 -7.7284 -7.5370 -7.5355 + -6.6995 -6.6896 -6.6163 -6.6070 -6.1673 -6.1577 -6.0333 -6.0284 + -5.6207 -5.6170 -5.4885 -5.4866 -5.4188 -5.4135 -5.2749 -5.2633 + -5.1235 -5.1207 -4.8055 -4.7984 -4.7658 -4.7590 -4.7023 -4.6962 + -4.5364 -4.5332 -4.5169 -4.5106 -4.4059 -4.4044 -4.3392 -4.3386 + -4.0833 -4.0833 -4.0201 -4.0193 -3.7519 -3.7494 -3.5990 -3.5945 + -3.4650 -3.4616 -3.2418 -3.2345 -3.2344 -3.2198 -3.1590 -3.1571 + -3.0073 -3.0008 -2.7460 -2.7354 -1.9256 -1.9113 -1.8973 -1.8443 + -0.7407 -0.7060 -0.6934 -0.6512 0.4678 0.4838 0.5280 0.5342 + 0.6355 0.6475 0.7257 0.7279 1.0013 1.0061 1.0838 1.0867 + 1.1218 1.1374 + + the Fermi energy is -1.6892 ev + +! total energy = -474.30912276 Ry + Harris-Foulkes estimate = -474.30912277 Ry + estimated scf accuracy < 5.0E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2982.65633638 Ry + hartree contribution = 1523.08357268 Ry + xc contribution = -255.77347989 Ry + ewald contribution = 1241.03713213 Ry + smearing contrib. (-TS) = -0.00001130 Ry + + convergence has been achieved in 8 iterations + + negative rho (up, down): 3.977E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00238230 -0.02330970 0.00792305 + atom 2 type 2 force = -0.00238224 0.02330973 0.00792308 + atom 3 type 2 force = 0.00186932 -0.02366758 0.00834038 + atom 4 type 2 force = 0.00186931 0.02366757 0.00834037 + atom 5 type 2 force = 0.00209063 -0.02335948 0.00799242 + atom 6 type 2 force = 0.00209053 0.02335949 0.00799243 + atom 7 type 2 force = -0.00220483 -0.02334093 0.00798286 + atom 8 type 2 force = -0.00220488 0.02334093 0.00798286 + atom 9 type 2 force = 0.00166934 -0.02368141 0.00839058 + atom 10 type 2 force = 0.00166935 0.02368143 0.00839061 + atom 11 type 2 force = -0.00182150 -0.02371610 0.00843407 + atom 12 type 2 force = -0.00182149 0.02371609 0.00843406 + atom 13 type 2 force = -0.00174353 -0.02366426 0.00834888 + atom 14 type 2 force = -0.00174351 0.02366428 0.00834891 + atom 15 type 2 force = 0.00190314 -0.02330764 0.00793821 + atom 16 type 2 force = 0.00190322 0.02330763 0.00793820 + atom 17 type 1 force = 0.00621299 -0.00000012 -0.00303735 + atom 18 type 1 force = -0.00595658 0.00000004 -0.00129447 + atom 19 type 1 force = 0.00599302 0.00000008 -0.00110334 + atom 20 type 1 force = -0.00530017 -0.00000004 -0.00306957 + atom 21 type 1 force = 0.00568016 -0.00000010 -0.00133357 + atom 22 type 1 force = -0.00481034 0.00000002 -0.00318000 + atom 23 type 1 force = 0.00565046 0.00000005 -0.00320092 + atom 24 type 1 force = -0.00540848 -0.00000009 -0.00136804 + atom 25 type 1 force = -0.00690125 -0.00000016 -0.03645347 + atom 26 type 1 force = 0.00019325 -0.00000028 0.01470498 + atom 27 type 1 force = 0.00615348 0.00000034 -0.03296027 + atom 28 type 1 force = -0.00053353 0.00000008 0.00994522 + atom 29 type 1 force = 0.00568835 -0.00000038 -0.03499444 + atom 30 type 1 force = -0.00184676 -0.00000030 0.00915097 + atom 31 type 1 force = -0.00675208 0.00000020 -0.03504981 + atom 32 type 1 force = -0.00087730 0.00000006 0.01546068 + atom 33 type 1 force = 0.00052979 0.00002793 -0.00032421 + atom 34 type 1 force = -0.00054688 0.00022057 -0.00061311 + atom 35 type 1 force = -0.00073455 0.00004997 -0.00176188 + atom 36 type 1 force = -0.00073453 -0.00004978 -0.00176217 + atom 37 type 1 force = 0.00096120 -0.00055846 -0.00203018 + atom 38 type 1 force = 0.00096119 0.00055853 -0.00203044 + atom 39 type 1 force = -0.00054695 -0.00022094 -0.00061330 + atom 40 type 1 force = 0.00052985 -0.00002779 -0.00032399 + atom 41 type 1 force = -0.00172294 -0.00017776 -0.00122239 + atom 42 type 1 force = -0.00098274 0.00083356 -0.00104109 + atom 43 type 1 force = 0.00039147 0.00009891 -0.00103547 + atom 44 type 1 force = 0.00039137 -0.00009914 -0.00103581 + atom 45 type 1 force = 0.00186372 0.00035113 -0.00105650 + atom 46 type 1 force = 0.00186353 -0.00035087 -0.00105676 + atom 47 type 1 force = -0.00098295 -0.00083339 -0.00104150 + atom 48 type 1 force = -0.00172282 0.00017781 -0.00122187 + atom 49 type 1 force = 0.00012211 0.00000027 0.00082590 + atom 50 type 1 force = 0.00230071 0.00000002 -0.00498697 + atom 51 type 1 force = -0.00141419 0.00000024 -0.00143863 + atom 52 type 1 force = 0.00026345 -0.00000002 0.00333243 + atom 53 type 1 force = -0.00186783 -0.00000008 -0.00297386 + atom 54 type 1 force = -0.00006193 -0.00000006 0.00144260 + atom 55 type 1 force = 0.00151211 -0.00000022 0.00096193 + atom 56 type 1 force = 0.00368205 0.00000007 -0.00191030 + + Total force = 0.011294 Total SCF correction = 0.000109 + + number of scf cycles = 52 + number of bfgs steps = 50 + + energy old = -474.3089733262 Ry + energy new = -474.3091227631 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.977 + new trust radius = 0.0077144047 bohr + new conv_thr = 0.0000000030 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624607951 0.374993760 0.172907513 +Si 0.124491553 0.124795314 0.172972151 +Si 0.374923713 0.125267718 0.182212885 +Si 0.374923789 0.374732255 0.182212989 +Si 0.874284624 0.124550322 0.182196148 +Si 0.874284660 0.375449603 0.182196241 +Si 0.124491718 0.375204683 0.172972243 +Si 0.624607789 0.125006239 0.172907385 +Si 0.744561956 0.381838878 0.268937324 +Si 0.244819538 0.131215652 0.268563351 +Si 0.504586614 0.131974033 0.268835156 +Si 0.504586744 0.368026425 0.268835200 +Si 0.004038268 0.117395232 0.268648282 +Si 0.004038420 0.382603884 0.268648244 +Si 0.244819703 0.368783878 0.268563599 +Si 0.744561827 0.118161179 0.268937047 +Si 0.038829982 -0.000000439 0.364823011 +Si 0.184625146 -0.000000269 0.316941019 +Si 0.063314392 0.249999498 0.313911376 +Si 0.208241550 0.249999691 0.361397663 +Si 0.564384983 0.000000274 0.315718390 +Si 0.709597589 0.000000133 0.363811389 +Si 0.538816516 0.250000198 0.364183470 +Si 0.683963350 0.250000037 0.315512851 + + + + Writing output data file si.save + Check: negative starting charge= -0.004482 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004480 + + negative rho (up, down): 3.978E-03 0.000E+00 + + total cpu time spent up to now is 13257.7 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 3.06E-09, avg # of iterations = 4.2 + + negative rho (up, down): 3.978E-03 0.000E+00 + + total cpu time spent up to now is 13296.8 secs + + total energy = -474.30925750 Ry + Harris-Foulkes estimate = -474.30926108 Ry + estimated scf accuracy < 0.00000768 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.36E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.978E-03 0.000E+00 + + total cpu time spent up to now is 13316.7 secs + + total energy = -474.30925437 Ry + Harris-Foulkes estimate = -474.30926324 Ry + estimated scf accuracy < 0.00002375 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.36E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.978E-03 0.000E+00 + + total cpu time spent up to now is 13336.2 secs + + total energy = -474.30925817 Ry + Harris-Foulkes estimate = -474.30926111 Ry + estimated scf accuracy < 0.00001084 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.36E-09, avg # of iterations = 2.7 + + negative rho (up, down): 3.978E-03 0.000E+00 + + total cpu time spent up to now is 13352.2 secs + + total energy = -474.30925945 Ry + Harris-Foulkes estimate = -474.30926004 Ry + estimated scf accuracy < 0.00000159 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.01E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.978E-03 0.000E+00 + + total cpu time spent up to now is 13369.5 secs + + total energy = -474.30925969 Ry + Harris-Foulkes estimate = -474.30925988 Ry + estimated scf accuracy < 0.00000049 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.78E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.978E-03 0.000E+00 + + total cpu time spent up to now is 13386.1 secs + + total energy = -474.30925976 Ry + Harris-Foulkes estimate = -474.30925985 Ry + estimated scf accuracy < 0.00000030 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.72E-10, avg # of iterations = 2.2 + + negative rho (up, down): 3.978E-03 0.000E+00 + + total cpu time spent up to now is 13401.6 secs + + total energy = -474.30925980 Ry + Harris-Foulkes estimate = -474.30925981 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.63E-12, avg # of iterations = 3.0 + + negative rho (up, down): 3.978E-03 0.000E+00 + + total cpu time spent up to now is 13419.9 secs + + total energy = -474.30925981 Ry + Harris-Foulkes estimate = -474.30925981 Ry + estimated scf accuracy < 3.2E-09 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.80E-12, avg # of iterations = 3.0 + + negative rho (up, down): 3.978E-03 0.000E+00 + + total cpu time spent up to now is 13437.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1658 -12.9498 -12.1834 -11.8820 -11.4826 -11.3667 -11.1829 -11.1478 + -11.0511 -10.9149 -10.8030 -10.6768 -10.6277 -10.4890 -10.2859 -10.2559 + -10.1671 -9.9355 -9.8308 -9.6316 -9.3525 -9.2955 -9.1138 -9.1049 + -8.2425 -8.0393 -7.9871 -7.9752 -7.8884 -7.8816 -7.8740 -7.8354 + -7.7494 -7.4660 -7.2100 -7.0975 -6.6181 -6.5771 -6.3114 -6.2722 + -6.2129 -6.0773 -5.8059 -5.3885 -5.2882 -5.1261 -5.0768 -5.0242 + -4.9903 -4.9056 -4.8114 -4.7531 -4.5486 -4.4558 -4.4095 -4.3395 + -4.3347 -4.2827 -4.1842 -4.1706 -4.1147 -3.9703 -3.9477 -3.9407 + -3.8589 -3.8069 -3.6899 -3.5367 -3.5186 -3.4416 -3.3670 -3.3603 + -3.1259 -3.0842 -3.0230 -2.8334 -2.7705 -2.7025 -2.5537 -2.4592 + -2.3803 -2.3180 -2.2995 -2.2803 -2.2537 -2.1095 -2.0762 -1.9665 + -1.5419 -1.5276 -0.7013 -0.6804 -0.5113 -0.4918 -0.1857 -0.0401 + 0.1337 0.2248 0.2527 0.3096 0.4587 0.5049 0.5367 0.7526 + 0.7609 0.7735 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0315 -12.8123 -12.0631 -12.0053 -11.7695 -11.7507 -11.3686 -11.1515 + -11.0911 -11.0127 -10.8110 -10.6490 -10.5976 -10.3278 -10.1478 -10.1292 + -9.8452 -9.8007 -9.7506 -9.7396 -9.6409 -9.4994 -9.4489 -8.5308 + -8.4940 -8.4476 -8.1463 -8.0642 -7.9420 -7.8077 -7.4413 -7.3029 + -7.2528 -7.2166 -7.1879 -6.6558 -6.5488 -6.5131 -5.8071 -5.8002 + -5.7871 -5.7864 -5.7256 -5.5508 -5.4324 -5.3945 -5.3072 -5.1764 + -5.1346 -5.1043 -5.0197 -4.9055 -4.7561 -4.7294 -4.6789 -4.4933 + -4.3953 -4.3872 -4.3654 -4.3506 -4.2118 -4.0762 -3.9421 -3.9314 + -3.8577 -3.7515 -3.6040 -3.5525 -3.5202 -3.5083 -3.5004 -3.4959 + -3.4110 -3.3616 -3.2813 -3.1952 -3.1755 -3.1156 -2.9294 -2.8254 + -2.7255 -2.6769 -2.4303 -2.3615 -2.3017 -2.2418 -1.9240 -1.8672 + -0.9870 -0.9474 -0.6859 -0.6262 -0.1957 -0.1590 -0.0125 0.0631 + 0.3924 0.4160 0.5332 0.7006 0.7184 0.8358 0.8549 0.9941 + 1.0407 1.0682 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6378 -12.6336 -12.4085 -12.4016 -11.6976 -11.6956 -11.4606 -11.4567 + -11.0514 -11.0492 -10.6500 -10.6484 -10.5372 -10.5361 -10.2182 -10.2155 + -9.8625 -9.8579 -9.6761 -9.6675 -9.4832 -9.4731 -9.1201 -9.1159 + -8.2347 -8.2315 -8.1563 -8.1551 -7.8484 -7.8469 -7.4532 -7.4529 + -6.6427 -6.6420 -6.5252 -6.5049 -6.3107 -6.3089 -5.8505 -5.8348 + -5.6829 -5.6802 -5.5096 -5.5089 -5.4378 -5.4297 -5.1477 -5.1414 + -5.0840 -5.0810 -4.9621 -4.9582 -4.8973 -4.8941 -4.7952 -4.7930 + -4.6404 -4.6341 -4.5497 -4.5473 -4.4043 -4.3955 -4.2431 -4.2389 + -4.1928 -4.1921 -3.8394 -3.8370 -3.8298 -3.8228 -3.5219 -3.5153 + -3.4131 -3.4090 -3.3054 -3.3005 -3.2256 -3.2220 -3.1095 -3.0946 + -3.0507 -3.0469 -2.3514 -2.3490 -1.9402 -1.9338 -1.9088 -1.8611 + -0.7445 -0.7136 -0.6897 -0.6515 0.0201 0.0370 0.3525 0.3581 + 0.4202 0.4209 0.4667 0.4791 1.0215 1.0253 1.1362 1.1388 + 1.1534 1.1662 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0827 -13.0708 -11.9586 -11.9550 -11.4981 -11.4922 -11.2575 -11.2438 + -11.0591 -11.0551 -10.6850 -10.6809 -10.3150 -10.3034 -10.0545 -10.0529 + -10.0420 -10.0409 -9.9669 -9.9633 -9.8092 -9.8009 -8.4773 -8.4739 + -8.3011 -8.2981 -8.0746 -8.0681 -7.8582 -7.8494 -7.8461 -7.8330 + -7.7494 -7.7416 -7.1473 -7.1405 -6.5721 -6.5598 -6.2972 -6.2947 + -6.1603 -6.1602 -5.7170 -5.7156 -5.1038 -5.0950 -5.0550 -5.0435 + -4.9099 -4.8983 -4.7661 -4.7627 -4.5877 -4.5858 -4.3045 -4.3012 + -4.2975 -4.2957 -4.0992 -4.0935 -3.9811 -3.9662 -3.8055 -3.7852 + -3.7180 -3.7128 -3.6328 -3.6277 -3.4576 -3.4493 -3.3657 -3.3643 + -3.2437 -3.2379 -3.2178 -3.2157 -2.7865 -2.7805 -2.7660 -2.7624 + -2.3510 -2.3382 -2.3302 -2.3253 -2.0868 -2.0769 -2.0690 -2.0569 + -1.5264 -1.5178 -0.6966 -0.6778 -0.3381 -0.3327 0.0242 0.0346 + 0.3198 0.3211 0.4939 0.5009 0.5193 0.5300 0.6160 0.6343 + 0.8094 0.8191 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9474 -12.9355 -11.9164 -11.9054 -11.8344 -11.8312 -11.3822 -11.3766 + -11.0296 -11.0245 -10.6078 -10.6060 -10.5570 -10.5557 -9.9954 -9.9902 + -9.9409 -9.9355 -9.7278 -9.7222 -9.6862 -9.6768 -9.0171 -9.0145 + -8.3544 -8.3473 -8.0534 -8.0520 -7.8326 -7.8254 -7.5261 -7.5162 + -7.2620 -7.2534 -6.9124 -6.9010 -6.5214 -6.5062 -5.8614 -5.8606 + -5.7342 -5.7333 -5.7246 -5.7213 -5.4265 -5.4225 -5.2515 -5.2328 + -5.0117 -5.0073 -4.8924 -4.8819 -4.8567 -4.8519 -4.4330 -4.4291 + -4.3621 -4.3548 -4.3052 -4.2998 -3.9866 -3.9840 -3.9035 -3.9011 + -3.8397 -3.8316 -3.6992 -3.6957 -3.6020 -3.5982 -3.5158 -3.5080 + -3.3377 -3.3339 -3.2168 -3.2094 -3.1673 -3.1612 -3.0035 -2.9930 + -2.7663 -2.7563 -2.6802 -2.6768 -2.2614 -2.2396 -1.8931 -1.8592 + -0.9569 -0.9528 -0.6582 -0.6399 -0.0237 -0.0179 0.3390 0.3527 + 0.5320 0.5407 0.7325 0.7392 0.8131 0.8197 0.8920 0.8975 + 1.1722 1.1899 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5513 -12.5474 -12.5383 -12.5322 -11.4987 -11.4973 -11.4805 -11.4778 + -11.0733 -11.0722 -11.0262 -11.0244 -10.2753 -10.2735 -10.2554 -10.2541 + -9.6262 -9.6243 -9.5870 -9.5799 -9.5053 -9.5036 -9.4435 -9.4306 + -8.1861 -8.1846 -8.1528 -8.1505 -7.7282 -7.7278 -7.5369 -7.5347 + -6.6976 -6.6873 -6.6170 -6.6087 -6.1685 -6.1599 -6.0328 -6.0279 + -5.6212 -5.6179 -5.4889 -5.4870 -5.4191 -5.4142 -5.2745 -5.2642 + -5.1250 -5.1220 -4.8059 -4.7994 -4.7655 -4.7588 -4.7021 -4.6969 + -4.5376 -4.5338 -4.5180 -4.5119 -4.4064 -4.4053 -4.3407 -4.3388 + -4.0834 -4.0828 -4.0199 -4.0192 -3.7510 -3.7483 -3.5979 -3.5943 + -3.4641 -3.4611 -3.2403 -3.2345 -3.2324 -3.2198 -3.1590 -3.1568 + -3.0064 -3.0010 -2.7436 -2.7358 -1.9257 -1.9146 -1.8998 -1.8490 + -0.7389 -0.7071 -0.6907 -0.6522 0.4696 0.4865 0.5291 0.5333 + 0.6386 0.6483 0.7270 0.7290 1.0017 1.0065 1.0837 1.0877 + 1.1215 1.1367 + + the Fermi energy is -1.6922 ev + +! total energy = -474.30925981 Ry + Harris-Foulkes estimate = -474.30925981 Ry + estimated scf accuracy < 1.3E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2982.96423676 Ry + hartree contribution = 1523.23630865 Ry + xc contribution = -255.77518210 Ry + ewald contribution = 1241.19386081 Ry + smearing contrib. (-TS) = -0.00001041 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 3.978E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00236571 -0.02330801 0.00792553 + atom 2 type 2 force = -0.00236565 0.02330803 0.00792556 + atom 3 type 2 force = 0.00185913 -0.02366689 0.00834623 + atom 4 type 2 force = 0.00185912 0.02366687 0.00834623 + atom 5 type 2 force = 0.00206849 -0.02335562 0.00799558 + atom 6 type 2 force = 0.00206841 0.02335563 0.00799559 + atom 7 type 2 force = -0.00219286 -0.02333769 0.00798604 + atom 8 type 2 force = -0.00219291 0.02333768 0.00798604 + atom 9 type 2 force = 0.00166338 -0.02368081 0.00839188 + atom 10 type 2 force = 0.00166340 0.02368083 0.00839190 + atom 11 type 2 force = -0.00180152 -0.02371330 0.00843283 + atom 12 type 2 force = -0.00180154 0.02371328 0.00843282 + atom 13 type 2 force = -0.00174841 -0.02366427 0.00835578 + atom 14 type 2 force = -0.00174840 0.02366429 0.00835580 + atom 15 type 2 force = 0.00190878 -0.02330632 0.00794065 + atom 16 type 2 force = 0.00190886 0.02330632 0.00794064 + atom 17 type 1 force = 0.00615380 -0.00000014 -0.00310431 + atom 18 type 1 force = -0.00591473 0.00000004 -0.00133009 + atom 19 type 1 force = 0.00592164 0.00000009 -0.00116037 + atom 20 type 1 force = -0.00522146 -0.00000007 -0.00311438 + atom 21 type 1 force = 0.00569445 -0.00000010 -0.00135760 + atom 22 type 1 force = -0.00481067 0.00000002 -0.00322892 + atom 23 type 1 force = 0.00561191 0.00000005 -0.00323102 + atom 24 type 1 force = -0.00537497 -0.00000008 -0.00140325 + atom 25 type 1 force = -0.00690954 -0.00000016 -0.03669315 + atom 26 type 1 force = 0.00013670 -0.00000020 0.01450920 + atom 27 type 1 force = 0.00610733 0.00000027 -0.03345696 + atom 28 type 1 force = -0.00056927 0.00000009 0.00974546 + atom 29 type 1 force = 0.00571706 -0.00000031 -0.03522027 + atom 30 type 1 force = -0.00177134 -0.00000031 0.00877805 + atom 31 type 1 force = -0.00672283 0.00000022 -0.03538766 + atom 32 type 1 force = -0.00081853 -0.00000001 0.01533600 + atom 33 type 1 force = 0.00029497 0.00014514 -0.00010081 + atom 34 type 1 force = -0.00035045 0.00005392 -0.00029347 + atom 35 type 1 force = -0.00059489 0.00022039 -0.00149108 + atom 36 type 1 force = -0.00059487 -0.00022031 -0.00149133 + atom 37 type 1 force = 0.00083047 -0.00033435 -0.00157357 + atom 38 type 1 force = 0.00083053 0.00033442 -0.00157375 + atom 39 type 1 force = -0.00035048 -0.00005410 -0.00029364 + atom 40 type 1 force = 0.00029502 -0.00014506 -0.00010057 + atom 41 type 1 force = -0.00124625 0.00012453 -0.00105509 + atom 42 type 1 force = -0.00081465 0.00123356 -0.00104273 + atom 43 type 1 force = 0.00031319 0.00039774 -0.00098339 + atom 44 type 1 force = 0.00031304 -0.00039799 -0.00098358 + atom 45 type 1 force = 0.00144760 0.00016944 -0.00101123 + atom 46 type 1 force = 0.00144743 -0.00016914 -0.00101144 + atom 47 type 1 force = -0.00081485 -0.00123334 -0.00104311 + atom 48 type 1 force = -0.00124616 -0.00012445 -0.00105460 + atom 49 type 1 force = 0.00035518 0.00000022 0.00046660 + atom 50 type 1 force = 0.00176374 0.00000001 -0.00432634 + atom 51 type 1 force = -0.00138644 0.00000021 -0.00134864 + atom 52 type 1 force = 0.00048342 0.00000001 0.00288059 + atom 53 type 1 force = -0.00151010 -0.00000015 -0.00264100 + atom 54 type 1 force = -0.00014448 -0.00000002 0.00098810 + atom 55 type 1 force = 0.00109019 -0.00000014 0.00060155 + atom 56 type 1 force = 0.00357672 0.00000003 -0.00194728 + + Total force = 0.009795 Total SCF correction = 0.000058 + + number of scf cycles = 53 + number of bfgs steps = 51 + + energy old = -474.3091227631 Ry + energy new = -474.3092598062 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0115716070 bohr + new conv_thr = 0.0000000027 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624624677 0.374978530 0.172829136 +Si 0.124468241 0.124826273 0.172868881 +Si 0.374867587 0.125269477 0.182143692 +Si 0.374867661 0.374730507 0.182143774 +Si 0.874335293 0.124501033 0.182113683 +Si 0.874335327 0.375498894 0.182113750 +Si 0.124468400 0.375173706 0.172868953 +Si 0.624624517 0.125021478 0.172829028 +Si 0.744504219 0.381872167 0.268841748 +Si 0.244759648 0.131280086 0.268500729 +Si 0.504593003 0.131990817 0.268759433 +Si 0.504593124 0.368009620 0.268759461 +Si 0.004136421 0.117384012 0.268586107 +Si 0.004136566 0.382615133 0.268586060 +Si 0.244759799 0.368719456 0.268500951 +Si 0.744504097 0.118127900 0.268841510 +Si 0.038963367 -0.000000426 0.364850533 +Si 0.184682496 -0.000000267 0.316549365 +Si 0.063320177 0.249999517 0.313818972 +Si 0.208177701 0.249999695 0.361627858 +Si 0.564319343 0.000000261 0.315487000 +Si 0.709512607 0.000000126 0.363894627 +Si 0.539038414 0.250000186 0.364219600 +Si 0.684125605 0.250000043 0.315409695 + + + + Writing output data file si.save + Check: negative starting charge= -0.004480 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004478 + + negative rho (up, down): 3.980E-03 0.000E+00 + + total cpu time spent up to now is 13443.3 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 6.47E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.980E-03 0.000E+00 + + total cpu time spent up to now is 13483.1 secs + + total energy = -474.30942264 Ry + Harris-Foulkes estimate = -474.30943005 Ry + estimated scf accuracy < 0.00001600 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.09E-09, avg # of iterations = 3.5 + + negative rho (up, down): 3.980E-03 0.000E+00 + + total cpu time spent up to now is 13502.6 secs + + total energy = -474.30941598 Ry + Harris-Foulkes estimate = -474.30943511 Ry + estimated scf accuracy < 0.00005211 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.09E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.980E-03 0.000E+00 + + total cpu time spent up to now is 13522.1 secs + + total energy = -474.30942442 Ry + Harris-Foulkes estimate = -474.30942984 Ry + estimated scf accuracy < 0.00001909 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.09E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.980E-03 0.000E+00 + + total cpu time spent up to now is 13538.2 secs + + total energy = -474.30942669 Ry + Harris-Foulkes estimate = -474.30942810 Ry + estimated scf accuracy < 0.00000387 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.20E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.980E-03 0.000E+00 + + total cpu time spent up to now is 13555.3 secs + + total energy = -474.30942738 Ry + Harris-Foulkes estimate = -474.30942757 Ry + estimated scf accuracy < 0.00000044 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.48E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.980E-03 0.000E+00 + + total cpu time spent up to now is 13573.2 secs + + total energy = -474.30942747 Ry + Harris-Foulkes estimate = -474.30942753 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.03E-10, avg # of iterations = 2.7 + + negative rho (up, down): 3.980E-03 0.000E+00 + + total cpu time spent up to now is 13589.6 secs + + total energy = -474.30942749 Ry + Harris-Foulkes estimate = -474.30942751 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.93E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.980E-03 0.000E+00 + + total cpu time spent up to now is 13606.0 secs + + total energy = -474.30942750 Ry + Harris-Foulkes estimate = -474.30942751 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.88E-12, avg # of iterations = 2.7 + + negative rho (up, down): 3.980E-03 0.000E+00 + + total cpu time spent up to now is 13622.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1683 -12.9531 -12.1839 -11.8827 -11.4837 -11.3684 -11.1846 -11.1499 + -11.0546 -10.9139 -10.8059 -10.6762 -10.6284 -10.4871 -10.2852 -10.2563 + -10.1657 -9.9356 -9.8320 -9.6317 -9.3529 -9.2965 -9.1133 -9.1075 + -8.2415 -8.0419 -7.9876 -7.9733 -7.8895 -7.8834 -7.8772 -7.8363 + -7.7506 -7.4630 -7.2074 -7.0973 -6.6188 -6.5775 -6.3113 -6.2722 + -6.2130 -6.0776 -5.8081 -5.3863 -5.2888 -5.1245 -5.0766 -5.0235 + -4.9911 -4.9060 -4.8121 -4.7533 -4.5486 -4.4564 -4.4103 -4.3402 + -4.3347 -4.2820 -4.1850 -4.1737 -4.1145 -3.9711 -3.9452 -3.9402 + -3.8589 -3.8079 -3.6892 -3.5380 -3.5180 -3.4428 -3.3677 -3.3583 + -3.1226 -3.0844 -3.0198 -2.8337 -2.7711 -2.7065 -2.5548 -2.4583 + -2.3814 -2.3207 -2.2997 -2.2824 -2.2564 -2.1110 -2.0813 -1.9674 + -1.5443 -1.5316 -0.7005 -0.6796 -0.5104 -0.4927 -0.1855 -0.0395 + 0.1325 0.2239 0.2543 0.3109 0.4609 0.5067 0.5375 0.7548 + 0.7602 0.7718 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0339 -12.8156 -12.0640 -12.0071 -11.7702 -11.7540 -11.3697 -11.1517 + -11.0919 -11.0146 -10.8096 -10.6499 -10.5972 -10.3264 -10.1478 -10.1295 + -9.8452 -9.8019 -9.7505 -9.7414 -9.6414 -9.4999 -9.4488 -8.5311 + -8.4959 -8.4497 -8.1467 -8.0626 -7.9415 -7.8089 -7.4428 -7.3036 + -7.2548 -7.2153 -7.1848 -6.6552 -6.5491 -6.5138 -5.8071 -5.8006 + -5.7881 -5.7866 -5.7263 -5.5493 -5.4335 -5.3939 -5.3067 -5.1772 + -5.1376 -5.1051 -5.0218 -4.9065 -4.7580 -4.7313 -4.6790 -4.4930 + -4.3947 -4.3889 -4.3662 -4.3505 -4.2108 -4.0745 -3.9425 -3.9308 + -3.8568 -3.7518 -3.6035 -3.5540 -3.5182 -3.5087 -3.5006 -3.4951 + -3.4107 -3.3614 -3.2812 -3.1947 -3.1750 -3.1167 -2.9294 -2.8262 + -2.7247 -2.6771 -2.4296 -2.3614 -2.3032 -2.2448 -1.9270 -1.8723 + -0.9877 -0.9479 -0.6849 -0.6267 -0.1956 -0.1579 -0.0106 0.0639 + 0.3946 0.4138 0.5325 0.7031 0.7171 0.8363 0.8580 0.9956 + 1.0392 1.0674 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6398 -12.6364 -12.4114 -12.4053 -11.6987 -11.6953 -11.4609 -11.4577 + -11.0526 -11.0500 -10.6515 -10.6497 -10.5357 -10.5355 -10.2180 -10.2145 + -9.8621 -9.8582 -9.6750 -9.6685 -9.4836 -9.4754 -9.1213 -9.1158 + -8.2350 -8.2338 -8.1571 -8.1556 -7.8487 -7.8465 -7.4525 -7.4516 + -6.6413 -6.6397 -6.5258 -6.5072 -6.3119 -6.3093 -5.8508 -5.8359 + -5.6837 -5.6815 -5.5102 -5.5090 -5.4381 -5.4317 -5.1488 -5.1434 + -5.0842 -5.0813 -4.9628 -4.9593 -4.8984 -4.8956 -4.7962 -4.7937 + -4.6413 -4.6356 -4.5499 -4.5475 -4.4055 -4.3975 -4.2434 -4.2382 + -4.1935 -4.1924 -3.8377 -3.8358 -3.8287 -3.8224 -3.5218 -3.5148 + -3.4112 -3.4082 -3.3053 -3.3001 -3.2245 -3.2223 -3.1072 -3.0955 + -3.0477 -3.0459 -2.3510 -2.3484 -1.9403 -1.9380 -1.9130 -1.8677 + -0.7406 -0.7147 -0.6867 -0.6535 0.0218 0.0378 0.3532 0.3597 + 0.4223 0.4237 0.4683 0.4777 1.0231 1.0263 1.1367 1.1372 + 1.1564 1.1672 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0839 -13.0751 -11.9594 -11.9561 -11.4988 -11.4933 -11.2582 -11.2474 + -11.0604 -11.0572 -10.6850 -10.6807 -10.3133 -10.3042 -10.0548 -10.0536 + -10.0418 -10.0404 -9.9674 -9.9643 -9.8090 -9.8015 -8.4788 -8.4760 + -8.3020 -8.2989 -8.0739 -8.0692 -7.8582 -7.8511 -7.8471 -7.8361 + -7.7471 -7.7395 -7.1458 -7.1405 -6.5714 -6.5612 -6.2973 -6.2946 + -6.1609 -6.1600 -5.7165 -5.7154 -5.1018 -5.0947 -5.0561 -5.0460 + -4.9103 -4.8993 -4.7652 -4.7624 -4.5876 -4.5869 -4.3062 -4.3001 + -4.2997 -4.2965 -4.0967 -4.0924 -3.9813 -3.9676 -3.8041 -3.7866 + -3.7164 -3.7118 -3.6330 -3.6288 -3.4556 -3.4487 -3.3671 -3.3657 + -3.2429 -3.2377 -3.2181 -3.2165 -2.7841 -2.7794 -2.7675 -2.7636 + -2.3515 -2.3403 -2.3333 -2.3288 -2.0881 -2.0776 -2.0700 -2.0618 + -1.5284 -1.5220 -0.6950 -0.6777 -0.3370 -0.3320 0.0245 0.0336 + 0.3201 0.3214 0.4955 0.5018 0.5201 0.5296 0.6154 0.6336 + 0.8100 0.8181 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9486 -12.9398 -11.9176 -11.9093 -11.8351 -11.8323 -11.3827 -11.3777 + -11.0301 -11.0257 -10.6081 -10.6065 -10.5564 -10.5547 -9.9944 -9.9897 + -9.9420 -9.9370 -9.7265 -9.7221 -9.6872 -9.6789 -9.0180 -9.0154 + -8.3556 -8.3496 -8.0532 -8.0525 -7.8309 -7.8248 -7.5258 -7.5168 + -7.2626 -7.2556 -6.9107 -6.8999 -6.5207 -6.5079 -5.8615 -5.8609 + -5.7340 -5.7332 -5.7246 -5.7215 -5.4261 -5.4229 -5.2522 -5.2362 + -5.0122 -5.0086 -4.8932 -4.8854 -4.8573 -4.8531 -4.4322 -4.4286 + -4.3629 -4.3564 -4.3041 -4.2995 -3.9853 -3.9829 -3.9041 -3.9016 + -3.8394 -3.8327 -3.6989 -3.6961 -3.5999 -3.5968 -3.5158 -3.5085 + -3.3382 -3.3342 -3.2160 -3.2089 -3.1676 -3.1615 -3.0039 -2.9942 + -2.7663 -2.7571 -2.6786 -2.6765 -2.2618 -2.2430 -1.8950 -1.8650 + -0.9572 -0.9536 -0.6571 -0.6402 -0.0220 -0.0164 0.3411 0.3525 + 0.5329 0.5416 0.7331 0.7391 0.8121 0.8182 0.8920 0.8968 + 1.1731 1.1883 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5526 -12.5493 -12.5416 -12.5365 -11.4999 -11.4990 -11.4799 -11.4789 + -11.0736 -11.0720 -11.0276 -11.0252 -10.2734 -10.2724 -10.2553 -10.2539 + -9.6266 -9.6248 -9.5885 -9.5820 -9.5045 -9.5027 -9.4441 -9.4324 + -8.1865 -8.1857 -8.1536 -8.1529 -7.7281 -7.7261 -7.5369 -7.5337 + -6.6952 -6.6845 -6.6179 -6.6111 -6.1702 -6.1628 -6.0324 -6.0277 + -5.6220 -5.6195 -5.4895 -5.4876 -5.4197 -5.4154 -5.2741 -5.2656 + -5.1271 -5.1239 -4.8064 -4.8008 -4.7652 -4.7585 -4.7019 -4.6979 + -4.5391 -4.5345 -4.5193 -4.5137 -4.4072 -4.4064 -4.3425 -4.3394 + -4.0836 -4.0821 -4.0199 -4.0190 -3.7499 -3.7470 -3.5963 -3.5942 + -3.4628 -3.4602 -3.2392 -3.2347 -3.2289 -3.2193 -3.1588 -3.1566 + -3.0050 -3.0015 -2.7405 -2.7360 -1.9256 -1.9192 -1.9034 -1.8556 + -0.7359 -0.7088 -0.6866 -0.6536 0.4725 0.4902 0.5302 0.5324 + 0.6428 0.6499 0.7287 0.7304 1.0022 1.0070 1.0834 1.0886 + 1.1211 1.1356 + + the Fermi energy is -1.6966 ev + +! total energy = -474.30942750 Ry + Harris-Foulkes estimate = -474.30942751 Ry + estimated scf accuracy < 2.1E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2983.48337165 Ry + hartree contribution = 1523.49440394 Ry + xc contribution = -255.77827685 Ry + ewald contribution = 1241.45782642 Ry + smearing contrib. (-TS) = -0.00000937 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 3.980E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00233719 -0.02330598 0.00792974 + atom 2 type 2 force = -0.00233716 0.02330599 0.00792976 + atom 3 type 2 force = 0.00184183 -0.02366609 0.00835521 + atom 4 type 2 force = 0.00184183 0.02366608 0.00835520 + atom 5 type 2 force = 0.00203782 -0.02334989 0.00799896 + atom 6 type 2 force = 0.00203773 0.02334990 0.00799899 + atom 7 type 2 force = -0.00217355 -0.02333293 0.00798999 + atom 8 type 2 force = -0.00217360 0.02333292 0.00798998 + atom 9 type 2 force = 0.00165702 -0.02367988 0.00839510 + atom 10 type 2 force = 0.00165703 0.02367990 0.00839513 + atom 11 type 2 force = -0.00177850 -0.02370935 0.00843039 + atom 12 type 2 force = -0.00177850 0.02370933 0.00843038 + atom 13 type 2 force = -0.00175265 -0.02366461 0.00836624 + atom 14 type 2 force = -0.00175264 0.02366462 0.00836627 + atom 15 type 2 force = 0.00191244 -0.02330455 0.00794500 + atom 16 type 2 force = 0.00191251 0.02330453 0.00794501 + atom 17 type 1 force = 0.00605848 -0.00000011 -0.00319440 + atom 18 type 1 force = -0.00585043 0.00000003 -0.00137680 + atom 19 type 1 force = 0.00583735 0.00000006 -0.00123850 + atom 20 type 1 force = -0.00511399 -0.00000008 -0.00317452 + atom 21 type 1 force = 0.00570655 -0.00000009 -0.00138780 + atom 22 type 1 force = -0.00479971 0.00000003 -0.00329191 + atom 23 type 1 force = 0.00555432 0.00000004 -0.00326945 + atom 24 type 1 force = -0.00533678 -0.00000008 -0.00144385 + atom 25 type 1 force = -0.00690945 -0.00000015 -0.03701476 + atom 26 type 1 force = 0.00005389 -0.00000015 0.01428913 + atom 27 type 1 force = 0.00602675 0.00000013 -0.03410913 + atom 28 type 1 force = -0.00061148 0.00000011 0.00944884 + atom 29 type 1 force = 0.00575165 -0.00000021 -0.03553770 + atom 30 type 1 force = -0.00165923 -0.00000027 0.00830637 + atom 31 type 1 force = -0.00667395 0.00000022 -0.03581605 + atom 32 type 1 force = -0.00073819 -0.00000002 0.01519359 + atom 33 type 1 force = 0.00002296 0.00024272 0.00013078 + atom 34 type 1 force = -0.00010305 -0.00010620 0.00002866 + atom 35 type 1 force = -0.00039650 0.00041437 -0.00115000 + atom 36 type 1 force = -0.00039654 -0.00041436 -0.00115014 + atom 37 type 1 force = 0.00063411 -0.00007694 -0.00102692 + atom 38 type 1 force = 0.00063413 0.00007701 -0.00102706 + atom 39 type 1 force = -0.00010312 0.00010616 0.00002857 + atom 40 type 1 force = 0.00002305 -0.00024271 0.00013096 + atom 41 type 1 force = -0.00054176 0.00051307 -0.00086941 + atom 42 type 1 force = -0.00053324 0.00163722 -0.00101073 + atom 43 type 1 force = 0.00014752 0.00072621 -0.00090324 + atom 44 type 1 force = 0.00014744 -0.00072647 -0.00090340 + atom 45 type 1 force = 0.00083739 -0.00008056 -0.00092211 + atom 46 type 1 force = 0.00083717 0.00008087 -0.00092230 + atom 47 type 1 force = -0.00053339 -0.00163710 -0.00101105 + atom 48 type 1 force = -0.00054167 -0.00051302 -0.00086898 + atom 49 type 1 force = 0.00057096 0.00000021 0.00000111 + atom 50 type 1 force = 0.00121053 0.00000008 -0.00343437 + atom 51 type 1 force = -0.00123686 0.00000015 -0.00114051 + atom 52 type 1 force = 0.00066816 0.00000009 0.00229595 + atom 53 type 1 force = -0.00109744 -0.00000015 -0.00216487 + atom 54 type 1 force = -0.00025223 -0.00000002 0.00042616 + atom 55 type 1 force = 0.00066641 -0.00000009 0.00014443 + atom 56 type 1 force = 0.00322579 0.00000000 -0.00188593 + + Total force = 0.008098 Total SCF correction = 0.000064 + + number of scf cycles = 54 + number of bfgs steps = 52 + + energy old = -474.3092598062 Ry + energy new = -474.3094275033 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0173574105 bohr + new conv_thr = 0.0000000034 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624639105 0.374962772 0.172724630 +Si 0.124442475 0.124864560 0.172729692 +Si 0.374787538 0.125285106 0.182045744 +Si 0.374787605 0.374714892 0.182045796 +Si 0.874409495 0.124436971 0.182005390 +Si 0.874409523 0.375562962 0.182005417 +Si 0.124442621 0.375135399 0.172729737 +Si 0.624638949 0.125037247 0.172724551 +Si 0.744436354 0.381941891 0.268699929 +Si 0.244672432 0.131409734 0.268400486 +Si 0.504600505 0.132036839 0.268642062 +Si 0.504600615 0.367963563 0.268642066 +Si 0.004270741 0.117357516 0.268489224 +Si 0.004270873 0.382641674 0.268489162 +Si 0.244672564 0.368589824 0.268400668 +Si 0.744436246 0.118058189 0.268699751 +Si 0.039180021 -0.000000405 0.364870157 +Si 0.184756935 -0.000000262 0.315960305 +Si 0.063321294 0.249999546 0.313673608 +Si 0.208097048 0.249999706 0.361969186 +Si 0.564227445 0.000000239 0.315134216 +Si 0.709377572 0.000000115 0.363997256 +Si 0.539360268 0.250000170 0.364252894 +Si 0.684390477 0.250000051 0.315234042 + + + + Writing output data file si.save + Check: negative starting charge= -0.004478 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004475 + + negative rho (up, down): 3.983E-03 0.000E+00 + + total cpu time spent up to now is 13628.2 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.60E-08, avg # of iterations = 3.2 + + negative rho (up, down): 3.983E-03 0.000E+00 + + total cpu time spent up to now is 13666.3 secs + + total energy = -474.30960648 Ry + Harris-Foulkes estimate = -474.30962092 Ry + estimated scf accuracy < 0.00003291 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.87E-08, avg # of iterations = 3.2 + + negative rho (up, down): 3.983E-03 0.000E+00 + + total cpu time spent up to now is 13685.7 secs + + total energy = -474.30959297 Ry + Harris-Foulkes estimate = -474.30963036 Ry + estimated scf accuracy < 0.00010016 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.87E-08, avg # of iterations = 4.0 + + negative rho (up, down): 3.983E-03 0.000E+00 + + total cpu time spent up to now is 13705.0 secs + + total energy = -474.30960935 Ry + Harris-Foulkes estimate = -474.30962086 Ry + estimated scf accuracy < 0.00004111 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.87E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.983E-03 0.000E+00 + + total cpu time spent up to now is 13721.4 secs + + total energy = -474.30961412 Ry + Harris-Foulkes estimate = -474.30961716 Ry + estimated scf accuracy < 0.00000837 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.76E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.983E-03 0.000E+00 + + total cpu time spent up to now is 13738.5 secs + + total energy = -474.30961563 Ry + Harris-Foulkes estimate = -474.30961598 Ry + estimated scf accuracy < 0.00000077 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.38E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.983E-03 0.000E+00 + + total cpu time spent up to now is 13756.5 secs + + total energy = -474.30961577 Ry + Harris-Foulkes estimate = -474.30961590 Ry + estimated scf accuracy < 0.00000037 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.10E-10, avg # of iterations = 2.5 + + negative rho (up, down): 3.983E-03 0.000E+00 + + total cpu time spent up to now is 13772.7 secs + + total energy = -474.30961583 Ry + Harris-Foulkes estimate = -474.30961587 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.59E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.983E-03 0.000E+00 + + total cpu time spent up to now is 13788.0 secs + + total energy = -474.30961585 Ry + Harris-Foulkes estimate = -474.30961585 Ry + estimated scf accuracy < 6.7E-09 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.82E-12, avg # of iterations = 3.5 + + negative rho (up, down): 3.983E-03 0.000E+00 + + total cpu time spent up to now is 13808.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1722 -12.9582 -12.1848 -11.8836 -11.4852 -11.3713 -11.1869 -11.1529 + -11.0601 -10.9127 -10.8098 -10.6759 -10.6292 -10.4851 -10.2843 -10.2567 + -10.1639 -9.9356 -9.8335 -9.6319 -9.3534 -9.2983 -9.1131 -9.1110 + -8.2407 -8.0454 -7.9884 -7.9707 -7.8910 -7.8858 -7.8812 -7.8375 + -7.7521 -7.4592 -7.2040 -7.0969 -6.6198 -6.5780 -6.3112 -6.2722 + -6.2132 -6.0779 -5.8116 -5.3830 -5.2899 -5.1227 -5.0763 -5.0228 + -4.9923 -4.9070 -4.8131 -4.7535 -4.5490 -4.4573 -4.4114 -4.3413 + -4.3349 -4.2813 -4.1867 -4.1780 -4.1141 -3.9723 -3.9417 -3.9400 + -3.8588 -3.8090 -3.6881 -3.5397 -3.5171 -3.4443 -3.3685 -3.3554 + -3.1181 -3.0847 -3.0153 -2.8343 -2.7727 -2.7120 -2.5563 -2.4574 + -2.3831 -2.3243 -2.2995 -2.2853 -2.2596 -2.1134 -2.0894 -1.9685 + -1.5478 -1.5371 -0.6995 -0.6780 -0.5091 -0.4946 -0.1850 -0.0390 + 0.1312 0.2223 0.2564 0.3127 0.4642 0.5091 0.5379 0.7577 + 0.7593 0.7694 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0378 -12.8207 -12.0654 -12.0101 -11.7711 -11.7591 -11.3711 -11.1524 + -11.0929 -11.0173 -10.8079 -10.6512 -10.5970 -10.3248 -10.1478 -10.1304 + -9.8450 -9.8035 -9.7507 -9.7437 -9.6423 -9.5007 -9.4486 -8.5314 + -8.4989 -8.4527 -8.1474 -8.0609 -7.9407 -7.8105 -7.4447 -7.3046 + -7.2576 -7.2134 -7.1810 -6.6545 -6.5498 -6.5147 -5.8070 -5.8011 + -5.7900 -5.7866 -5.7275 -5.5470 -5.4355 -5.3932 -5.3062 -5.1783 + -5.1420 -5.1064 -5.0251 -4.9078 -4.7609 -4.7342 -4.6792 -4.4926 + -4.3943 -4.3911 -4.3672 -4.3503 -4.2092 -4.0722 -3.9432 -3.9300 + -3.8560 -3.7522 -3.6028 -3.5562 -3.5155 -3.5093 -3.5010 -3.4940 + -3.4103 -3.3611 -3.2811 -3.1948 -3.1741 -3.1180 -2.9294 -2.8272 + -2.7233 -2.6772 -2.4290 -2.3615 -2.3052 -2.2488 -1.9314 -1.8794 + -0.9887 -0.9487 -0.6831 -0.6273 -0.1961 -0.1563 -0.0083 0.0653 + 0.3978 0.4109 0.5316 0.7066 0.7148 0.8369 0.8621 0.9975 + 1.0366 1.0664 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6429 -12.6408 -12.4158 -12.4110 -11.7002 -11.6953 -11.4611 -11.4590 + -11.0540 -11.0511 -10.6539 -10.6517 -10.5351 -10.5336 -10.2180 -10.2137 + -9.8616 -9.8586 -9.6736 -9.6695 -9.4842 -9.4784 -9.1225 -9.1159 + -8.2367 -8.2360 -8.1582 -8.1565 -7.8493 -7.8465 -7.4517 -7.4500 + -6.6397 -6.6368 -6.5267 -6.5106 -6.3132 -6.3098 -5.8516 -5.8378 + -5.6849 -5.6834 -5.5113 -5.5095 -5.4388 -5.4344 -5.1502 -5.1464 + -5.0846 -5.0818 -4.9637 -4.9611 -4.8999 -4.8976 -4.7974 -4.7949 + -4.6424 -4.6376 -4.5502 -4.5478 -4.4071 -4.4005 -4.2437 -4.2375 + -4.1942 -4.1929 -3.8354 -3.8342 -3.8273 -3.8222 -3.5221 -3.5145 + -3.4088 -3.4070 -3.3048 -3.2997 -3.2227 -3.2227 -3.1043 -3.0967 + -3.0440 -3.0434 -2.3507 -2.3480 -1.9436 -1.9400 -1.9184 -1.8775 + -0.7349 -0.7163 -0.6824 -0.6566 0.0239 0.0384 0.3543 0.3616 + 0.4246 0.4281 0.4704 0.4760 1.0252 1.0278 1.1350 1.1374 + 1.1605 1.1686 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0860 -13.0816 -11.9607 -11.9577 -11.4996 -11.4950 -11.2595 -11.2531 + -11.0622 -11.0603 -10.6851 -10.6807 -10.3111 -10.3057 -10.0555 -10.0547 + -10.0431 -10.0390 -9.9680 -9.9657 -9.8084 -9.8024 -8.4807 -8.4788 + -8.3033 -8.3002 -8.0736 -8.0707 -7.8583 -7.8533 -7.8482 -7.8402 + -7.7440 -7.7369 -7.1437 -7.1405 -6.5705 -6.5631 -6.2975 -6.2943 + -6.1616 -6.1598 -5.7160 -5.7151 -5.0991 -5.0946 -5.0578 -5.0500 + -4.9109 -4.9008 -4.7641 -4.7622 -4.5884 -4.5875 -4.3087 -4.3064 + -4.2976 -4.2951 -4.0933 -4.0911 -3.9813 -3.9699 -3.8020 -3.7885 + -3.7143 -3.7105 -3.6334 -3.6306 -3.4533 -3.4477 -3.3692 -3.3679 + -3.2417 -3.2374 -3.2183 -3.2176 -2.7819 -2.7769 -2.7697 -2.7655 + -2.3521 -2.3428 -2.3377 -2.3336 -2.0902 -2.0784 -2.0713 -2.0696 + -1.5312 -1.5278 -0.6924 -0.6774 -0.3352 -0.3307 0.0242 0.0320 + 0.3201 0.3215 0.4976 0.5027 0.5215 0.5290 0.6148 0.6323 + 0.8109 0.8166 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9507 -12.9463 -11.9196 -11.9152 -11.8362 -11.8339 -11.3835 -11.3793 + -11.0308 -11.0275 -10.6089 -10.6071 -10.5559 -10.5535 -9.9932 -9.9892 + -9.9435 -9.9391 -9.7251 -9.7220 -9.6883 -9.6817 -9.0193 -9.0169 + -8.3572 -8.3530 -8.0541 -8.0525 -7.8288 -7.8242 -7.5255 -7.5178 + -7.2633 -7.2586 -6.9083 -6.8987 -6.5197 -6.5104 -5.8616 -5.8611 + -5.7338 -5.7332 -5.7245 -5.7218 -5.4257 -5.4237 -5.2534 -5.2415 + -5.0131 -5.0106 -4.8948 -4.8904 -4.8578 -4.8546 -4.4311 -4.4282 + -4.3641 -4.3590 -4.3025 -4.2989 -3.9837 -3.9817 -3.9050 -3.9024 + -3.8391 -3.8342 -3.6986 -3.6967 -3.5969 -3.5949 -3.5157 -3.5091 + -3.3392 -3.3348 -3.2148 -3.2084 -3.1679 -3.1620 -3.0042 -2.9959 + -2.7659 -2.7581 -2.6776 -2.6748 -2.2622 -2.2479 -1.8975 -1.8736 + -0.9576 -0.9550 -0.6553 -0.6405 -0.0194 -0.0141 0.3435 0.3518 + 0.5341 0.5427 0.7336 0.7388 0.8103 0.8160 0.8920 0.8958 + 1.1744 1.1861 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5549 -12.5527 -12.5463 -12.5427 -11.5019 -11.5015 -11.4806 -11.4791 + -11.0741 -11.0722 -11.0294 -11.0264 -10.2713 -10.2711 -10.2550 -10.2539 + -9.6271 -9.6257 -9.5904 -9.5848 -9.5036 -9.5017 -9.4444 -9.4346 + -8.1875 -8.1874 -8.1560 -8.1551 -7.7281 -7.7242 -7.5369 -7.5324 + -6.6922 -6.6811 -6.6194 -6.6144 -6.1725 -6.1666 -6.0321 -6.0277 + -5.6232 -5.6218 -5.4904 -5.4886 -5.4209 -5.4172 -5.2738 -5.2674 + -5.1298 -5.1267 -4.8071 -4.8029 -4.7648 -4.7582 -4.7017 -4.6992 + -4.5412 -4.5357 -4.5210 -4.5163 -4.4083 -4.4079 -4.3448 -4.3406 + -4.0842 -4.0813 -4.0198 -4.0188 -3.7484 -3.7452 -3.5941 -3.5941 + -3.4611 -3.4588 -3.2384 -3.2352 -3.2238 -3.2184 -3.1583 -3.1565 + -3.0029 -3.0022 -2.7366 -2.7363 -1.9255 -1.9250 -1.9080 -1.8653 + -0.7314 -0.7112 -0.6805 -0.6556 0.4771 0.4953 0.5311 0.5315 + 0.6486 0.6526 0.7308 0.7321 1.0030 1.0076 1.0828 1.0892 + 1.1203 1.1339 + + the Fermi energy is -1.7030 ev + +! total energy = -474.30961585 Ry + Harris-Foulkes estimate = -474.30961585 Ry + estimated scf accuracy < 2.3E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2984.32403480 Ry + hartree contribution = 1523.91321265 Ry + xc contribution = -255.78314528 Ry + ewald contribution = 1241.88435962 Ry + smearing contrib. (-TS) = -0.00000804 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 3.983E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00229007 -0.02330362 0.00793733 + atom 2 type 2 force = -0.00229002 0.02330364 0.00793736 + atom 3 type 2 force = 0.00181497 -0.02366556 0.00836921 + atom 4 type 2 force = 0.00181497 0.02366555 0.00836920 + atom 5 type 2 force = 0.00199504 -0.02334174 0.00800411 + atom 6 type 2 force = 0.00199497 0.02334176 0.00800412 + atom 7 type 2 force = -0.00214617 -0.02332648 0.00799513 + atom 8 type 2 force = -0.00214623 0.02332648 0.00799513 + atom 9 type 2 force = 0.00165299 -0.02367937 0.00840123 + atom 10 type 2 force = 0.00165301 0.02367939 0.00840125 + atom 11 type 2 force = -0.00175129 -0.02370381 0.00842790 + atom 12 type 2 force = -0.00175130 0.02370379 0.00842788 + atom 13 type 2 force = -0.00175871 -0.02366613 0.00838206 + atom 14 type 2 force = -0.00175871 0.02366616 0.00838208 + atom 15 type 2 force = 0.00191591 -0.02330270 0.00795217 + atom 16 type 2 force = 0.00191596 0.02330269 0.00795217 + atom 17 type 1 force = 0.00590317 -0.00000009 -0.00331723 + atom 18 type 1 force = -0.00574920 0.00000005 -0.00144085 + atom 19 type 1 force = 0.00573483 0.00000007 -0.00134400 + atom 20 type 1 force = -0.00496293 -0.00000008 -0.00325792 + atom 21 type 1 force = 0.00572293 -0.00000009 -0.00142898 + atom 22 type 1 force = -0.00477512 0.00000002 -0.00337374 + atom 23 type 1 force = 0.00547076 0.00000003 -0.00332389 + atom 24 type 1 force = -0.00529533 -0.00000009 -0.00149386 + atom 25 type 1 force = -0.00689024 -0.00000019 -0.03745911 + atom 26 type 1 force = -0.00007108 -0.00000008 0.01402473 + atom 27 type 1 force = 0.00589371 0.00000004 -0.03500106 + atom 28 type 1 force = -0.00066356 0.00000007 0.00897294 + atom 29 type 1 force = 0.00578972 -0.00000015 -0.03598649 + atom 30 type 1 force = -0.00148922 -0.00000020 0.00767408 + atom 31 type 1 force = -0.00659760 0.00000022 -0.03637701 + atom 32 type 1 force = -0.00062490 -0.00000007 0.01500818 + atom 33 type 1 force = -0.00027117 0.00032017 0.00039322 + atom 34 type 1 force = 0.00019201 -0.00025286 0.00038883 + atom 35 type 1 force = -0.00012435 0.00062825 -0.00070324 + atom 36 type 1 force = -0.00012442 -0.00062832 -0.00070332 + atom 37 type 1 force = 0.00035768 0.00021806 -0.00037049 + atom 38 type 1 force = 0.00035776 -0.00021801 -0.00037048 + atom 39 type 1 force = 0.00019196 0.00025298 0.00038880 + atom 40 type 1 force = -0.00027099 -0.00032021 0.00039339 + atom 41 type 1 force = 0.00037676 0.00095430 -0.00061741 + atom 42 type 1 force = -0.00013053 0.00200902 -0.00089808 + atom 43 type 1 force = -0.00009525 0.00106466 -0.00074901 + atom 44 type 1 force = -0.00009526 -0.00106489 -0.00074912 + atom 45 type 1 force = 0.00003093 -0.00036820 -0.00075482 + atom 46 type 1 force = 0.00003078 0.00036849 -0.00075500 + atom 47 type 1 force = -0.00013064 -0.00200897 -0.00089838 + atom 48 type 1 force = 0.00037680 -0.00095425 -0.00061714 + atom 49 type 1 force = 0.00078804 0.00000016 -0.00062469 + atom 50 type 1 force = 0.00062370 0.00000008 -0.00224759 + atom 51 type 1 force = -0.00096192 0.00000017 -0.00080416 + atom 52 type 1 force = 0.00081089 0.00000013 0.00148488 + atom 53 type 1 force = -0.00063000 -0.00000015 -0.00151593 + atom 54 type 1 force = -0.00037877 -0.00000004 -0.00029922 + atom 55 type 1 force = 0.00020342 -0.00000004 -0.00044891 + atom 56 type 1 force = 0.00261131 -0.00000001 -0.00173626 + + Total force = 0.006701 Total SCF correction = 0.000063 + + number of scf cycles = 55 + number of bfgs steps = 53 + + energy old = -474.3094275033 Ry + energy new = -474.3096158521 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0260361157 bohr + new conv_thr = 0.0000000038 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624645714 0.374948326 0.172587746 +Si 0.124418374 0.124911788 0.172544016 +Si 0.374675808 0.125329313 0.181904435 +Si 0.374675863 0.374670702 0.181904445 +Si 0.874516956 0.124356046 0.181861968 +Si 0.874516980 0.375643894 0.181861944 +Si 0.124418500 0.375088148 0.172544024 +Si 0.624645571 0.125051707 0.172587714 +Si 0.744372233 0.382079517 0.268487346 +Si 0.244551714 0.131654959 0.268240162 +Si 0.504603269 0.132138037 0.268459871 +Si 0.504603364 0.367862309 0.268459837 +Si 0.004445356 0.117301619 0.268338102 +Si 0.004445468 0.382697645 0.268338013 +Si 0.244551818 0.368344622 0.268240281 +Si 0.744372144 0.117920585 0.268487258 +Si 0.039527208 -0.000000372 0.364861162 +Si 0.184861679 -0.000000253 0.315075867 +Si 0.063313746 0.249999593 0.313450345 +Si 0.207997490 0.249999728 0.362475839 +Si 0.564093460 0.000000204 0.314597902 +Si 0.709163703 0.000000097 0.364114889 +Si 0.539829167 0.250000147 0.364268629 +Si 0.684816692 0.250000064 0.314939192 + + + + Writing output data file si.save + Check: negative starting charge= -0.004475 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004470 + + negative rho (up, down): 3.987E-03 0.000E+00 + + total cpu time spent up to now is 13813.9 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.5 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 3.74E-08, avg # of iterations = 2.8 + + negative rho (up, down): 3.987E-03 0.000E+00 + + total cpu time spent up to now is 13851.7 secs + + total energy = -474.30977044 Ry + Harris-Foulkes estimate = -474.30979977 Ry + estimated scf accuracy < 0.00007008 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.98E-08, avg # of iterations = 3.8 + + negative rho (up, down): 3.987E-03 0.000E+00 + + total cpu time spent up to now is 13871.3 secs + + total energy = -474.30974194 Ry + Harris-Foulkes estimate = -474.30981892 Ry + estimated scf accuracy < 0.00020395 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.98E-08, avg # of iterations = 4.0 + + negative rho (up, down): 3.987E-03 0.000E+00 + + total cpu time spent up to now is 13890.7 secs + + total energy = -474.30977555 Ry + Harris-Foulkes estimate = -474.30980062 Ry + estimated scf accuracy < 0.00009042 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.98E-08, avg # of iterations = 2.8 + + negative rho (up, down): 3.987E-03 0.000E+00 + + total cpu time spent up to now is 13907.0 secs + + total energy = -474.30978592 Ry + Harris-Foulkes estimate = -474.30979236 Ry + estimated scf accuracy < 0.00001747 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.93E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.987E-03 0.000E+00 + + total cpu time spent up to now is 13924.3 secs + + total energy = -474.30978913 Ry + Harris-Foulkes estimate = -474.30978990 Ry + estimated scf accuracy < 0.00000177 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.987E-03 0.000E+00 + + total cpu time spent up to now is 13942.1 secs + + total energy = -474.30978941 Ry + Harris-Foulkes estimate = -474.30978974 Ry + estimated scf accuracy < 0.00000101 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.75E-10, avg # of iterations = 2.2 + + negative rho (up, down): 3.987E-03 0.000E+00 + + total cpu time spent up to now is 13957.8 secs + + total energy = -474.30978957 Ry + Harris-Foulkes estimate = -474.30978965 Ry + estimated scf accuracy < 0.00000029 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.68E-10, avg # of iterations = 2.2 + + negative rho (up, down): 3.987E-03 0.000E+00 + + total cpu time spent up to now is 13973.3 secs + + total energy = -474.30978961 Ry + Harris-Foulkes estimate = -474.30978961 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.05E-12, avg # of iterations = 3.3 + + negative rho (up, down): 3.987E-03 0.000E+00 + + total cpu time spent up to now is 13993.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1782 -12.9655 -12.1867 -11.8847 -11.4868 -11.3761 -11.1902 -11.1574 + -11.0679 -10.9113 -10.8149 -10.6762 -10.6305 -10.4832 -10.2833 -10.2573 + -10.1613 -9.9355 -9.8353 -9.6322 -9.3540 -9.3013 -9.1159 -9.1132 + -8.2404 -8.0502 -7.9897 -7.9672 -7.8930 -7.8893 -7.8855 -7.8391 + -7.7541 -7.4546 -7.1994 -7.0962 -6.6215 -6.5788 -6.3109 -6.2723 + -6.2134 -6.0783 -5.8166 -5.3783 -5.2919 -5.1211 -5.0758 -5.0219 + -4.9940 -4.9091 -4.8148 -4.7536 -4.5500 -4.4588 -4.4129 -4.3429 + -4.3352 -4.2806 -4.1907 -4.1827 -4.1133 -3.9739 -3.9411 -3.9365 + -3.8586 -3.8097 -3.6867 -3.5422 -3.5158 -3.4461 -3.3696 -3.3512 + -3.1121 -3.0850 -3.0087 -2.8351 -2.7760 -2.7196 -2.5583 -2.4568 + -2.3853 -2.3287 -2.2987 -2.2891 -2.2633 -2.1174 -2.1016 -1.9694 + -1.5533 -1.5439 -0.6982 -0.6750 -0.5067 -0.4982 -0.1840 -0.0387 + 0.1297 0.2196 0.2595 0.3152 0.4688 0.5121 0.5374 0.7583 + 0.7615 0.7666 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0438 -12.8280 -12.0677 -12.0149 -11.7723 -11.7663 -11.3728 -11.1538 + -11.0943 -11.0213 -10.8059 -10.6529 -10.5972 -10.3230 -10.1479 -10.1321 + -9.8447 -9.8056 -9.7514 -9.7464 -9.6435 -9.5016 -9.4484 -8.5319 + -8.5031 -8.4567 -8.1484 -8.0594 -7.9395 -7.8127 -7.4473 -7.3061 + -7.2609 -7.2104 -7.1766 -6.6535 -6.5512 -6.5159 -5.8070 -5.8018 + -5.7929 -5.7868 -5.7290 -5.5437 -5.4387 -5.3926 -5.3058 -5.1799 + -5.1480 -5.1081 -5.0301 -4.9093 -4.7652 -4.7386 -4.6794 -4.4922 + -4.3954 -4.3930 -4.3680 -4.3500 -4.2070 -4.0689 -3.9444 -3.9294 + -3.8559 -3.7531 -3.6019 -3.5593 -3.5120 -3.5097 -3.5014 -3.4924 + -3.4097 -3.3605 -3.2808 -3.1960 -3.1721 -3.1189 -2.9292 -2.8284 + -2.7210 -2.6768 -2.4288 -2.3621 -2.3078 -2.2537 -1.9378 -1.8892 + -0.9904 -0.9497 -0.6801 -0.6278 -0.1976 -0.1537 -0.0054 0.0673 + 0.4018 0.4070 0.5303 0.7093 0.7132 0.8374 0.8670 1.0000 + 1.0326 1.0654 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6477 -12.6476 -12.4218 -12.4195 -11.7025 -11.6961 -11.4613 -11.4608 + -11.0554 -11.0527 -10.6577 -10.6548 -10.5342 -10.5315 -10.2182 -10.2133 + -9.8608 -9.8592 -9.6718 -9.6703 -9.4847 -9.4819 -9.1237 -9.1164 + -8.2406 -8.2379 -8.1596 -8.1580 -7.8505 -7.8470 -7.4507 -7.4479 + -6.6381 -6.6338 -6.5279 -6.5156 -6.3144 -6.3104 -5.8530 -5.8411 + -5.6864 -5.6861 -5.5130 -5.5108 -5.4402 -5.4382 -5.1521 -5.1504 + -5.0852 -5.0828 -4.9649 -4.9637 -4.9019 -4.9002 -4.7989 -4.7965 + -4.6437 -4.6403 -4.5505 -4.5482 -4.4094 -4.4048 -4.2436 -4.2368 + -4.1948 -4.1935 -3.8325 -3.8322 -3.8253 -3.8222 -3.5233 -3.5153 + -3.4053 -3.4053 -3.3032 -3.2992 -3.2234 -3.2200 -3.1006 -3.0981 + -3.0409 -3.0374 -2.3506 -2.3480 -1.9508 -1.9389 -1.9251 -1.8916 + -0.7265 -0.7184 -0.6761 -0.6610 0.0263 0.0388 0.3563 0.3637 + 0.4282 0.4335 0.4728 0.4739 1.0279 1.0299 1.1320 1.1382 + 1.1660 1.1707 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0913 -13.0891 -11.9630 -11.9597 -11.5006 -11.4976 -11.2623 -11.2611 + -11.0651 -11.0641 -10.6852 -10.6807 -10.3086 -10.3074 -10.0569 -10.0560 + -10.0452 -10.0383 -9.9688 -9.9673 -9.8074 -9.8035 -8.4835 -8.4826 + -8.3051 -8.3025 -8.0753 -8.0716 -7.8587 -7.8563 -7.8490 -7.8453 + -7.7400 -7.7335 -7.1412 -7.1400 -6.5702 -6.5653 -6.2977 -6.2937 + -6.1625 -6.1595 -5.7156 -5.7146 -5.0962 -5.0945 -5.0606 -5.0561 + -4.9116 -4.9031 -4.7625 -4.7622 -4.5905 -4.5877 -4.3157 -4.3119 + -4.2947 -4.2933 -4.0895 -4.0890 -3.9811 -3.9730 -3.7986 -3.7908 + -3.7118 -3.7086 -3.6344 -3.6335 -3.4510 -3.4458 -3.3726 -3.3712 + -3.2398 -3.2369 -3.2194 -3.2185 -2.7802 -2.7727 -2.7724 -2.7683 + -2.3531 -2.3452 -2.3433 -2.3397 -2.0936 -2.0815 -2.0789 -2.0728 + -1.5362 -1.5343 -0.6886 -0.6766 -0.3323 -0.3287 0.0225 0.0302 + 0.3194 0.3210 0.4999 0.5030 0.5235 0.5285 0.6140 0.6303 + 0.8121 0.8146 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9559 -12.9537 -11.9243 -11.9221 -11.8384 -11.8360 -11.3845 -11.3818 + -11.0321 -11.0295 -10.6104 -10.6083 -10.5555 -10.5521 -9.9917 -9.9888 + -9.9454 -9.9421 -9.7236 -9.7222 -9.6893 -9.6852 -9.0210 -9.0194 + -8.3593 -8.3576 -8.0559 -8.0526 -7.8263 -7.8233 -7.5256 -7.5192 + -7.2638 -7.2622 -6.9051 -6.8977 -6.5187 -6.5139 -5.8620 -5.8614 + -5.7337 -5.7329 -5.7240 -5.7221 -5.4256 -5.4248 -5.2553 -5.2494 + -5.0146 -5.0137 -4.8988 -4.8956 -4.8582 -4.8564 -4.4298 -4.4278 + -4.3659 -4.3630 -4.3005 -4.2979 -3.9822 -3.9807 -3.9064 -3.9034 + -3.8388 -3.8358 -3.6987 -3.6975 -3.5930 -3.5923 -3.5155 -3.5098 + -3.3405 -3.3359 -3.2130 -3.2078 -3.1681 -3.1630 -3.0042 -2.9982 + -2.7646 -2.7592 -2.6772 -2.6717 -2.2624 -2.2543 -1.9006 -1.8860 + -0.9581 -0.9567 -0.6522 -0.6405 -0.0154 -0.0109 0.3460 0.3500 + 0.5357 0.5441 0.7337 0.7381 0.8072 0.8125 0.8921 0.8942 + 1.1761 1.1834 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5598 -12.5595 -12.5516 -12.5505 -11.5049 -11.5047 -11.4830 -11.4783 + -11.0750 -11.0732 -11.0316 -11.0283 -10.2703 -10.2684 -10.2543 -10.2537 + -9.6278 -9.6272 -9.5927 -9.5884 -9.5030 -9.5007 -9.4440 -9.4374 + -8.1898 -8.1893 -8.1600 -8.1574 -7.7284 -7.7224 -7.5370 -7.5308 + -6.6884 -6.6773 -6.6215 -6.6191 -6.1751 -6.1713 -6.0321 -6.0280 + -5.6253 -5.6250 -5.4916 -5.4902 -5.4229 -5.4200 -5.2734 -5.2697 + -5.1332 -5.1306 -4.8080 -4.8059 -4.7643 -4.7580 -4.7013 -4.7008 + -4.5438 -4.5377 -4.5235 -4.5205 -4.4101 -4.4101 -4.3475 -4.3424 + -4.0853 -4.0806 -4.0199 -4.0184 -3.7463 -3.7427 -3.5939 -3.5908 + -3.4588 -3.4570 -3.2378 -3.2360 -3.2169 -3.2168 -3.1573 -3.1565 + -3.0031 -2.9998 -2.7366 -2.7318 -1.9336 -1.9235 -1.9135 -1.8792 + -0.7247 -0.7146 -0.6716 -0.6585 0.4841 0.5019 0.5294 0.5327 + 0.6563 0.6569 0.7331 0.7339 1.0044 1.0080 1.0814 1.0891 + 1.1191 1.1311 + + the Fermi energy is -1.7118 ev + +! total energy = -474.30978961 Ry + Harris-Foulkes estimate = -474.30978961 Ry + estimated scf accuracy < 3.3E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2985.67651352 Ry + hartree contribution = 1524.58679860 Ry + xc contribution = -255.79055098 Ry + ewald contribution = 1242.57048286 Ry + smearing contrib. (-TS) = -0.00000657 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 3.987E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00221423 -0.02330078 0.00795118 + atom 2 type 2 force = -0.00221418 0.02330080 0.00795119 + atom 3 type 2 force = 0.00177403 -0.02366533 0.00839185 + atom 4 type 2 force = 0.00177403 0.02366531 0.00839184 + atom 5 type 2 force = 0.00193603 -0.02332969 0.00801172 + atom 6 type 2 force = 0.00193598 0.02332971 0.00801174 + atom 7 type 2 force = -0.00210660 -0.02331694 0.00800186 + atom 8 type 2 force = -0.00210665 0.02331694 0.00800185 + atom 9 type 2 force = 0.00165410 -0.02367903 0.00841328 + atom 10 type 2 force = 0.00165411 0.02367904 0.00841330 + atom 11 type 2 force = -0.00172373 -0.02369589 0.00842626 + atom 12 type 2 force = -0.00172373 0.02369588 0.00842625 + atom 13 type 2 force = -0.00176886 -0.02366932 0.00840628 + atom 14 type 2 force = -0.00176887 0.02366933 0.00840630 + atom 15 type 2 force = 0.00191741 -0.02329995 0.00796447 + atom 16 type 2 force = 0.00191745 0.02329994 0.00796447 + atom 17 type 1 force = 0.00565676 -0.00000008 -0.00348243 + atom 18 type 1 force = -0.00559881 0.00000004 -0.00152510 + atom 19 type 1 force = 0.00561858 0.00000004 -0.00148581 + atom 20 type 1 force = -0.00475694 -0.00000008 -0.00337465 + atom 21 type 1 force = 0.00574565 -0.00000007 -0.00148479 + atom 22 type 1 force = -0.00473128 0.00000004 -0.00348111 + atom 23 type 1 force = 0.00535165 0.00000002 -0.00340402 + atom 24 type 1 force = -0.00525910 -0.00000010 -0.00155320 + atom 25 type 1 force = -0.00682685 -0.00000019 -0.03805979 + atom 26 type 1 force = -0.00025774 0.00000001 0.01371738 + atom 27 type 1 force = 0.00567987 -0.00000013 -0.03621785 + atom 28 type 1 force = -0.00071849 0.00000007 0.00819401 + atom 29 type 1 force = 0.00582069 -0.00000000 -0.03661586 + atom 30 type 1 force = -0.00122859 -0.00000009 0.00681922 + atom 31 type 1 force = -0.00648032 0.00000018 -0.03710290 + atom 32 type 1 force = -0.00046825 -0.00000012 0.01475405 + atom 33 type 1 force = -0.00053551 0.00034632 0.00068542 + atom 34 type 1 force = 0.00050934 -0.00035392 0.00077579 + atom 35 type 1 force = 0.00023350 0.00082849 -0.00012644 + atom 36 type 1 force = 0.00023345 -0.00082866 -0.00012640 + atom 37 type 1 force = -0.00001365 0.00052476 0.00037374 + atom 38 type 1 force = -0.00001355 -0.00052472 0.00037390 + atom 39 type 1 force = 0.00050926 0.00035420 0.00077584 + atom 40 type 1 force = -0.00053521 -0.00034648 0.00068551 + atom 41 type 1 force = 0.00146733 0.00136373 -0.00026142 + atom 42 type 1 force = 0.00041217 0.00220929 -0.00062485 + atom 43 type 1 force = -0.00040923 0.00133495 -0.00046310 + atom 44 type 1 force = -0.00040920 -0.00133517 -0.00046316 + atom 45 type 1 force = -0.00095706 -0.00063550 -0.00045857 + atom 46 type 1 force = -0.00095718 0.00063580 -0.00045868 + atom 47 type 1 force = 0.00041214 -0.00220930 -0.00062503 + atom 48 type 1 force = 0.00146733 -0.00136372 -0.00026133 + atom 49 type 1 force = 0.00098945 0.00000010 -0.00144385 + atom 50 type 1 force = 0.00006979 0.00000011 -0.00072322 + atom 51 type 1 force = -0.00053112 0.00000013 -0.00029146 + atom 52 type 1 force = 0.00085173 0.00000018 0.00035255 + atom 53 type 1 force = -0.00014337 -0.00000013 -0.00065533 + atom 54 type 1 force = -0.00051731 -0.00000005 -0.00120961 + atom 55 type 1 force = -0.00024831 0.00000006 -0.00119544 + atom 56 type 1 force = 0.00163212 -0.00000002 -0.00146585 + + Total force = 0.006767 Total SCF correction = 0.000069 + + number of scf cycles = 56 + number of bfgs steps = 54 + + energy old = -474.3096158521 Ry + energy new = -474.3097896103 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0220438785 bohr + new conv_thr = 0.0000000035 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624634185 0.374946218 0.172499893 +Si 0.124417152 0.124940802 0.172418219 +Si 0.374594740 0.125394740 0.181792269 +Si 0.374594783 0.374605282 0.181792246 +Si 0.874601162 0.124307235 0.181763248 +Si 0.874601184 0.375692712 0.181763189 +Si 0.124417259 0.375059126 0.172418199 +Si 0.624634062 0.125053820 0.172499900 +Si 0.744373224 0.382239158 0.268308518 +Si 0.244467998 0.131926372 0.268095128 +Si 0.504591178 0.132264718 0.268300255 +Si 0.504591261 0.367735574 0.268300187 +Si 0.004552702 0.117234436 0.268204876 +Si 0.004552795 0.382764897 0.268204762 +Si 0.244468078 0.368073227 0.268095191 +Si 0.744373152 0.117760961 0.268308504 +Si 0.039850581 -0.000000341 0.364793510 +Si 0.184951433 -0.000000242 0.314327172 +Si 0.063297248 0.249999637 0.313259044 +Si 0.207938754 0.249999752 0.362892442 +Si 0.563979175 0.000000171 0.314135512 +Si 0.708966753 0.000000080 0.364160137 +Si 0.540212136 0.250000131 0.364230733 +Si 0.685211379 0.250000075 0.314646259 + + + + Writing output data file si.save + Check: negative starting charge= -0.004470 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004467 + + negative rho (up, down): 3.990E-03 0.000E+00 + + total cpu time spent up to now is 13999.3 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.59E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.990E-03 0.000E+00 + + total cpu time spent up to now is 14036.8 secs + + total energy = -474.30986391 Ry + Harris-Foulkes estimate = -474.30988410 Ry + estimated scf accuracy < 0.00004983 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.83E-08, avg # of iterations = 3.3 + + negative rho (up, down): 3.990E-03 0.000E+00 + + total cpu time spent up to now is 14056.0 secs + + total energy = -474.30984192 Ry + Harris-Foulkes estimate = -474.30989894 Ry + estimated scf accuracy < 0.00015474 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.83E-08, avg # of iterations = 4.0 + + negative rho (up, down): 3.990E-03 0.000E+00 + + total cpu time spent up to now is 14075.2 secs + + total energy = -474.30986743 Ry + Harris-Foulkes estimate = -474.30988493 Ry + estimated scf accuracy < 0.00006365 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.83E-08, avg # of iterations = 2.8 + + negative rho (up, down): 3.991E-03 0.000E+00 + + total cpu time spent up to now is 14091.3 secs + + total energy = -474.30987458 Ry + Harris-Foulkes estimate = -474.30987919 Ry + estimated scf accuracy < 0.00001238 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.04E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.991E-03 0.000E+00 + + total cpu time spent up to now is 14108.7 secs + + total energy = -474.30987678 Ry + Harris-Foulkes estimate = -474.30987749 Ry + estimated scf accuracy < 0.00000167 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.47E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.991E-03 0.000E+00 + + total cpu time spent up to now is 14126.4 secs + + total energy = -474.30987700 Ry + Harris-Foulkes estimate = -474.30987741 Ry + estimated scf accuracy < 0.00000148 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.44E-10, avg # of iterations = 2.2 + + negative rho (up, down): 3.991E-03 0.000E+00 + + total cpu time spent up to now is 14141.8 secs + + total energy = -474.30987720 Ry + Harris-Foulkes estimate = -474.30987724 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.98E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.991E-03 0.000E+00 + + total cpu time spent up to now is 14159.2 secs + + total energy = -474.30987722 Ry + Harris-Foulkes estimate = -474.30987723 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.90E-12, avg # of iterations = 3.0 + + negative rho (up, down): 3.991E-03 0.000E+00 + + total cpu time spent up to now is 14177.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1833 -12.9713 -12.1889 -11.8855 -11.4877 -11.3804 -11.1926 -11.1613 + -11.0740 -10.9107 -10.8184 -10.6775 -10.6314 -10.4835 -10.2829 -10.2575 + -10.1598 -9.9350 -9.8363 -9.6326 -9.3544 -9.3046 -9.1193 -9.1141 + -8.2414 -8.0536 -7.9909 -7.9650 -7.8945 -7.8919 -7.8870 -7.8403 + -7.7554 -7.4522 -7.1966 -7.0952 -6.6231 -6.5795 -6.3104 -6.2724 + -6.2136 -6.0786 -5.8205 -5.3747 -5.2940 -5.1212 -5.0753 -5.0217 + -4.9952 -4.9114 -4.8166 -4.7535 -4.5516 -4.4601 -4.4143 -4.3441 + -4.3355 -4.2803 -4.1954 -4.1856 -4.1125 -3.9747 -3.9429 -3.9333 + -3.8581 -3.8092 -3.6858 -3.5442 -3.5150 -3.4469 -3.3701 -3.3482 + -3.1080 -3.0851 -3.0040 -2.8361 -2.7800 -2.7253 -2.5598 -2.4571 + -2.3865 -2.3312 -2.2974 -2.2914 -2.2650 -2.1220 -2.1111 -1.9696 + -1.5578 -1.5479 -0.6972 -0.6717 -0.5045 -0.5024 -0.1829 -0.0389 + 0.1293 0.2172 0.2618 0.3170 0.4720 0.5134 0.5354 0.7580 + 0.7638 0.7648 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0489 -12.8337 -12.0701 -12.0194 -11.7729 -11.7719 -11.3735 -11.1559 + -11.0953 -11.0245 -10.8051 -10.6540 -10.5981 -10.3225 -10.1479 -10.1342 + -9.8442 -9.8070 -9.7524 -9.7478 -9.6446 -9.5023 -9.4485 -8.5324 + -8.5066 -8.4595 -8.1496 -8.0597 -7.9387 -7.8140 -7.4489 -7.3073 + -7.2629 -7.2082 -7.1749 -6.6529 -6.5527 -6.5169 -5.8072 -5.8022 + -5.7953 -5.7872 -5.7300 -5.5411 -5.4418 -5.3927 -5.3060 -5.1811 + -5.1525 -5.1095 -5.0345 -4.9100 -4.7687 -4.7421 -4.6798 -4.4921 + -4.3972 -4.3938 -4.3678 -4.3499 -4.2052 -4.0667 -3.9460 -3.9296 + -3.8571 -3.7538 -3.6014 -3.5620 -3.5108 -3.5085 -3.5017 -3.4912 + -3.4093 -3.3599 -3.2808 -3.1978 -3.1709 -3.1187 -2.9288 -2.8292 + -2.7189 -2.6761 -2.4295 -2.3630 -2.3094 -2.2565 -1.9430 -1.8958 + -0.9917 -0.9502 -0.6772 -0.6277 -0.1997 -0.1515 -0.0039 0.0691 + 0.4024 0.4062 0.5295 0.7062 0.7162 0.8377 0.8694 1.0014 + 1.0291 1.0649 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6535 -12.6517 -12.4265 -12.4262 -11.7045 -11.6982 -11.4621 -11.4613 + -11.0559 -11.0538 -10.6612 -10.6578 -10.5337 -10.5309 -10.2190 -10.2142 + -9.8603 -9.8597 -9.6707 -9.6703 -9.4845 -9.4839 -9.1241 -9.1172 + -8.2433 -8.2400 -8.1608 -8.1595 -7.8517 -7.8484 -7.4502 -7.4470 + -6.6376 -6.6326 -6.5287 -6.5197 -6.3145 -6.3107 -5.8546 -5.8444 + -5.6883 -5.6876 -5.5145 -5.5125 -5.4418 -5.4410 -5.1531 -5.1531 + -5.0859 -5.0839 -4.9659 -4.9659 -4.9033 -4.9020 -4.7999 -4.7978 + -4.6443 -4.6422 -4.5507 -4.5486 -4.4111 -4.4083 -4.2430 -4.2369 + -4.1950 -4.1940 -3.8310 -3.8306 -3.8240 -3.8228 -3.5250 -3.5172 + -3.4041 -3.4030 -3.3011 -3.2988 -3.2238 -3.2180 -3.0991 -3.0986 + -3.0378 -3.0333 -2.3510 -2.3488 -1.9549 -1.9372 -1.9288 -1.9024 + -0.7197 -0.7196 -0.6711 -0.6642 0.0273 0.0382 0.3581 0.3643 + 0.4313 0.4365 0.4726 0.4741 1.0294 1.0313 1.1301 1.1387 + 1.1699 1.1721 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.0992 -13.0918 -11.9652 -11.9614 -11.5013 -11.5000 -11.2692 -11.2637 + -11.0683 -11.0661 -10.6852 -10.6809 -10.3105 -10.3057 -10.0582 -10.0573 + -10.0473 -10.0398 -9.9694 -9.9682 -9.8062 -9.8045 -8.4860 -8.4850 + -8.3063 -8.3050 -8.0777 -8.0723 -7.8596 -7.8584 -7.8492 -7.8477 + -7.7375 -7.7319 -7.1409 -7.1378 -6.5714 -6.5658 -6.2975 -6.2934 + -6.1630 -6.1594 -5.7156 -5.7143 -5.0961 -5.0939 -5.0637 -5.0607 + -4.9119 -4.9048 -4.7625 -4.7614 -4.5923 -4.5885 -4.3225 -4.3146 + -4.2929 -4.2920 -4.0886 -4.0865 -3.9805 -3.9752 -3.7954 -3.7921 + -3.7104 -3.7075 -3.6366 -3.6352 -3.4500 -3.4446 -3.3758 -3.3738 + -3.2383 -3.2365 -3.2204 -3.2187 -2.7793 -2.7748 -2.7709 -2.7694 + -2.3541 -2.3463 -2.3458 -2.3432 -2.0974 -2.0909 -2.0784 -2.0737 + -1.5416 -1.5367 -0.6852 -0.6755 -0.3295 -0.3270 0.0200 0.0287 + 0.3177 0.3197 0.5007 0.5020 0.5252 0.5283 0.6140 0.6285 + 0.8124 0.8131 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9637 -12.9565 -11.9311 -11.9248 -11.8408 -11.8377 -11.3852 -11.3842 + -11.0335 -11.0305 -10.6121 -10.6100 -10.5556 -10.5517 -9.9910 -9.9886 + -9.9464 -9.9444 -9.7239 -9.7223 -9.6893 -9.6873 -9.0222 -9.0217 + -8.3616 -8.3601 -8.0577 -8.0534 -7.8253 -7.8225 -7.5262 -7.5203 + -7.2643 -7.2637 -6.9031 -6.8978 -6.5190 -6.5158 -5.8623 -5.8616 + -5.7339 -5.7328 -5.7234 -5.7222 -5.4267 -5.4255 -5.2579 -5.2550 + -5.0172 -5.0157 -4.9040 -4.8977 -4.8583 -4.8570 -4.4293 -4.4279 + -4.3675 -4.3663 -4.2992 -4.2971 -3.9819 -3.9810 -3.9073 -3.9043 + -3.8392 -3.8362 -3.6996 -3.6980 -3.5906 -3.5902 -3.5150 -3.5102 + -3.3415 -3.3373 -3.2116 -3.2078 -3.1680 -3.1639 -3.0037 -3.0000 + -2.7628 -2.7598 -2.6767 -2.6699 -2.2620 -2.2583 -1.9022 -1.8955 + -0.9585 -0.9577 -0.6492 -0.6400 -0.0119 -0.0084 0.3455 0.3488 + 0.5369 0.5446 0.7328 0.7372 0.8041 0.8093 0.8923 0.8929 + 1.1770 1.1820 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5665 -12.5651 -12.5558 -12.5545 -11.5074 -11.5071 -11.4847 -11.4782 + -11.0760 -11.0750 -11.0329 -11.0301 -10.2703 -10.2672 -10.2537 -10.2537 + -9.6288 -9.6284 -9.5937 -9.5908 -9.5035 -9.5007 -9.4427 -9.4390 + -8.1917 -8.1912 -8.1624 -8.1592 -7.7292 -7.7225 -7.5370 -7.5301 + -6.6862 -6.6759 -6.6232 -6.6226 -6.1764 -6.1739 -6.0326 -6.0289 + -5.6281 -5.6266 -5.4925 -5.4916 -5.4249 -5.4224 -5.2731 -5.2712 + -5.1355 -5.1335 -4.8086 -4.8082 -4.7640 -4.7583 -4.7017 -4.7011 + -4.5457 -4.5397 -4.5257 -4.5242 -4.4119 -4.4117 -4.3490 -4.3441 + -4.0866 -4.0806 -4.0200 -4.0181 -3.7448 -3.7409 -3.5936 -3.5885 + -3.4575 -3.4559 -3.2379 -3.2367 -3.2154 -3.2124 -3.1566 -3.1563 + -3.0037 -2.9975 -2.7368 -2.7293 -1.9383 -1.9215 -1.9163 -1.8898 + -0.7191 -0.7170 -0.6645 -0.6606 0.4901 0.5063 0.5280 0.5327 + 0.6607 0.6618 0.7336 0.7343 1.0057 1.0079 1.0799 1.0878 + 1.1179 1.1285 + + the Fermi energy is -1.7179 ev + +! total energy = -474.30987723 Ry + Harris-Foulkes estimate = -474.30987723 Ry + estimated scf accuracy < 2.1E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2986.94847164 Ry + hartree contribution = 1525.22027079 Ry + xc contribution = -255.79701851 Ry + ewald contribution = 1243.21534791 Ry + smearing contrib. (-TS) = -0.00000578 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 3.991E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00214481 -0.02329932 0.00796453 + atom 2 type 2 force = -0.00214476 0.02329934 0.00796453 + atom 3 type 2 force = 0.00174022 -0.02366600 0.00841189 + atom 4 type 2 force = 0.00174022 0.02366598 0.00841189 + atom 5 type 2 force = 0.00189414 -0.02331993 0.00801695 + atom 6 type 2 force = 0.00189409 0.02331994 0.00801697 + atom 7 type 2 force = -0.00207517 -0.02330963 0.00800521 + atom 8 type 2 force = -0.00207521 0.02330963 0.00800521 + atom 9 type 2 force = 0.00166390 -0.02367956 0.00842624 + atom 10 type 2 force = 0.00166391 0.02367959 0.00842625 + atom 11 type 2 force = -0.00171746 -0.02368999 0.00842675 + atom 12 type 2 force = -0.00171746 0.02368998 0.00842675 + atom 13 type 2 force = -0.00177932 -0.02367334 0.00842595 + atom 14 type 2 force = -0.00177933 0.02367335 0.00842596 + atom 15 type 2 force = 0.00191488 -0.02329812 0.00797534 + atom 16 type 2 force = 0.00191493 0.02329812 0.00797534 + atom 17 type 1 force = 0.00543586 -0.00000006 -0.00359741 + atom 18 type 1 force = -0.00547811 0.00000005 -0.00158095 + atom 19 type 1 force = 0.00557070 0.00000003 -0.00158462 + atom 20 type 1 force = -0.00461387 -0.00000009 -0.00346333 + atom 21 type 1 force = 0.00576533 -0.00000004 -0.00152543 + atom 22 type 1 force = -0.00468813 0.00000004 -0.00355200 + atom 23 type 1 force = 0.00526038 -0.00000001 -0.00347098 + atom 24 type 1 force = -0.00526269 -0.00000010 -0.00158282 + atom 25 type 1 force = -0.00672928 -0.00000018 -0.03846721 + atom 26 type 1 force = -0.00040940 0.00000010 0.01357742 + atom 27 type 1 force = 0.00548834 -0.00000022 -0.03708993 + atom 28 type 1 force = -0.00073222 0.00000003 0.00744374 + atom 29 type 1 force = 0.00581526 0.00000011 -0.03707400 + atom 30 type 1 force = -0.00100560 -0.00000004 0.00621345 + atom 31 type 1 force = -0.00638002 0.00000011 -0.03756083 + atom 32 type 1 force = -0.00035879 -0.00000015 0.01456208 + atom 33 type 1 force = -0.00053393 0.00027322 0.00080549 + atom 34 type 1 force = 0.00061225 -0.00030566 0.00091960 + atom 35 type 1 force = 0.00045890 0.00083367 0.00023646 + atom 36 type 1 force = 0.00045885 -0.00083388 0.00023665 + atom 37 type 1 force = -0.00026085 0.00060569 0.00069356 + atom 38 type 1 force = -0.00026077 -0.00060566 0.00069378 + atom 39 type 1 force = 0.00061211 0.00030606 0.00091969 + atom 40 type 1 force = -0.00053366 -0.00027340 0.00080549 + atom 41 type 1 force = 0.00197257 0.00136699 0.00000306 + atom 42 type 1 force = 0.00077776 0.00193636 -0.00028530 + atom 43 type 1 force = -0.00058598 0.00126107 -0.00016943 + atom 44 type 1 force = -0.00058596 -0.00126126 -0.00016936 + atom 45 type 1 force = -0.00147195 -0.00062855 -0.00017045 + atom 46 type 1 force = -0.00147202 0.00062886 -0.00017046 + atom 47 type 1 force = 0.00077778 -0.00193638 -0.00028539 + atom 48 type 1 force = 0.00197258 -0.00136701 0.00000299 + atom 49 type 1 force = 0.00101884 0.00000002 -0.00194983 + atom 50 type 1 force = -0.00001377 0.00000011 0.00029046 + atom 51 type 1 force = -0.00019151 0.00000009 0.00012457 + atom 52 type 1 force = 0.00070266 0.00000018 -0.00047225 + atom 53 type 1 force = 0.00001256 -0.00000014 -0.00006604 + atom 54 type 1 force = -0.00057204 -0.00000008 -0.00173021 + atom 55 type 1 force = -0.00034856 0.00000013 -0.00161980 + atom 56 type 1 force = 0.00078363 -0.00000001 -0.00119623 + + Total force = 0.007191 Total SCF correction = 0.000063 + + number of scf cycles = 57 + number of bfgs steps = 55 + + energy old = -474.3097896103 Ry + energy new = -474.3098772264 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0142369882 bohr + new conv_thr = 0.0000000018 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624611914 0.374954544 0.172478149 +Si 0.124437228 0.124949867 0.172374883 +Si 0.374560405 0.125469009 0.181726123 +Si 0.374560439 0.374531012 0.181726089 +Si 0.874646718 0.124297025 0.181719354 +Si 0.874646742 0.375702927 0.181719281 +Si 0.124437317 0.375050071 0.172374850 +Si 0.624611814 0.125045490 0.172478181 +Si 0.744440600 0.382388471 0.268194512 +Si 0.244441356 0.132170393 0.267994426 +Si 0.504563763 0.132390824 0.268193498 +Si 0.504563838 0.367609425 0.268193411 +Si 0.004571940 0.117172739 0.268114347 +Si 0.004572019 0.382826652 0.268114217 +Si 0.244441422 0.367829219 0.267994450 +Si 0.744440540 0.117611657 0.268194544 +Si 0.040091976 -0.000000320 0.364670845 +Si 0.185027208 -0.000000231 0.313846098 +Si 0.063273357 0.249999670 0.313137572 +Si 0.207928982 0.249999774 0.363143096 +Si 0.563894427 0.000000144 0.313828134 +Si 0.708821099 0.000000065 0.364120734 +Si 0.540447909 0.250000125 0.364141552 +Si 0.685504333 0.250000083 0.314402942 + + + + Writing output data file si.save + Check: negative starting charge= -0.004467 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004465 + + negative rho (up, down): 3.992E-03 0.000E+00 + + total cpu time spent up to now is 14183.0 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.13E-08, avg # of iterations = 3.7 + + negative rho (up, down): 3.992E-03 0.000E+00 + + total cpu time spent up to now is 14221.7 secs + + total energy = -474.30993622 Ry + Harris-Foulkes estimate = -474.30994598 Ry + estimated scf accuracy < 0.00002419 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.37E-08, avg # of iterations = 3.2 + + negative rho (up, down): 3.992E-03 0.000E+00 + + total cpu time spent up to now is 14240.7 secs + + total energy = -474.30992544 Ry + Harris-Foulkes estimate = -474.30995323 Ry + estimated scf accuracy < 0.00007553 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.37E-08, avg # of iterations = 4.0 + + negative rho (up, down): 3.992E-03 0.000E+00 + + total cpu time spent up to now is 14260.1 secs + + total energy = -474.30993773 Ry + Harris-Foulkes estimate = -474.30994647 Ry + estimated scf accuracy < 0.00003188 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.37E-08, avg # of iterations = 2.5 + + negative rho (up, down): 3.993E-03 0.000E+00 + + total cpu time spent up to now is 14276.0 secs + + total energy = -474.30994142 Ry + Harris-Foulkes estimate = -474.30994349 Ry + estimated scf accuracy < 0.00000544 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.09E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.993E-03 0.000E+00 + + total cpu time spent up to now is 14293.7 secs + + total energy = -474.30994234 Ry + Harris-Foulkes estimate = -474.30994281 Ry + estimated scf accuracy < 0.00000118 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.73E-10, avg # of iterations = 2.8 + + negative rho (up, down): 3.993E-03 0.000E+00 + + total cpu time spent up to now is 14310.7 secs + + total energy = -474.30994251 Ry + Harris-Foulkes estimate = -474.30994272 Ry + estimated scf accuracy < 0.00000076 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.35E-10, avg # of iterations = 2.3 + + negative rho (up, down): 3.993E-03 0.000E+00 + + total cpu time spent up to now is 14326.2 secs + + total energy = -474.30994261 Ry + Harris-Foulkes estimate = -474.30994263 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.82E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.993E-03 0.000E+00 + + total cpu time spent up to now is 14344.2 secs + + total energy = -474.30994262 Ry + Harris-Foulkes estimate = -474.30994263 Ry + estimated scf accuracy < 5.3E-09 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.99E-12, avg # of iterations = 2.8 + + negative rho (up, down): 3.993E-03 0.000E+00 + + total cpu time spent up to now is 14361.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1866 -12.9745 -12.1913 -11.8857 -11.4875 -11.3835 -11.1938 -11.1639 + -11.0773 -10.9111 -10.8196 -10.6797 -10.6321 -10.4859 -10.2831 -10.2574 + -10.1595 -9.9345 -9.8364 -9.6332 -9.3546 -9.3076 -9.1209 -9.1158 + -8.2435 -8.0549 -7.9918 -7.9647 -7.8944 -7.8934 -7.8863 -7.8410 + -7.7561 -7.4525 -7.1960 -7.0943 -6.6242 -6.5804 -6.3099 -6.2726 + -6.2137 -6.0787 -5.8226 -5.3730 -5.2956 -5.1229 -5.0752 -5.0225 + -4.9959 -4.9132 -4.8185 -4.7532 -4.5535 -4.4609 -4.4152 -4.3449 + -4.3357 -4.2802 -4.1988 -4.1875 -4.1117 -3.9744 -3.9456 -3.9325 + -3.8569 -3.8079 -3.6857 -3.5455 -3.5151 -3.4469 -3.3702 -3.3470 + -3.1068 -3.0852 -3.0020 -2.8371 -2.7837 -2.7282 -2.5606 -2.4581 + -2.3864 -2.3315 -2.2961 -2.2922 -2.2647 -2.1261 -2.1157 -1.9694 + -1.5599 -1.5493 -0.6963 -0.6690 -0.5064 -0.5028 -0.1820 -0.0396 + 0.1297 0.2158 0.2627 0.3178 0.4733 0.5125 0.5322 0.7584 + 0.7640 0.7644 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0521 -12.8370 -12.0721 -12.0227 -11.7750 -11.7732 -11.3734 -11.1582 + -11.0957 -11.0266 -10.8056 -10.6543 -10.5998 -10.3234 -10.1480 -10.1365 + -9.8435 -9.8074 -9.7530 -9.7485 -9.6456 -9.5029 -9.4488 -8.5330 + -8.5085 -8.4607 -8.1506 -8.0616 -7.9386 -7.8143 -7.4492 -7.3077 + -7.2632 -7.2074 -7.1761 -6.6529 -6.5538 -6.5179 -5.8074 -5.8024 + -5.7966 -5.7879 -5.7305 -5.5398 -5.4440 -5.3935 -5.3071 -5.1817 + -5.1548 -5.1104 -5.0376 -4.9100 -4.7709 -4.7444 -4.6805 -4.4922 + -4.3977 -4.3950 -4.3671 -4.3499 -4.2044 -4.0660 -3.9476 -3.9307 + -3.8593 -3.7544 -3.6014 -3.5639 -3.5104 -3.5076 -3.5019 -3.4910 + -3.4093 -3.3594 -3.2811 -3.1990 -3.1712 -3.1175 -2.9286 -2.8295 + -2.7177 -2.6755 -2.4306 -2.3642 -2.3092 -2.2570 -1.9454 -1.8983 + -0.9923 -0.9500 -0.6748 -0.6269 -0.2019 -0.1500 -0.0044 0.0701 + 0.4015 0.4069 0.5291 0.7036 0.7176 0.8375 0.8689 1.0015 + 1.0272 1.0646 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6572 -12.6543 -12.4306 -12.4284 -11.7062 -11.7012 -11.4625 -11.4612 + -11.0553 -11.0541 -10.6637 -10.6602 -10.5339 -10.5320 -10.2203 -10.2164 + -9.8602 -9.8602 -9.6701 -9.6696 -9.4840 -9.4838 -9.1238 -9.1185 + -8.2441 -8.2417 -8.1614 -8.1606 -7.8528 -7.8505 -7.4505 -7.4474 + -6.6385 -6.6336 -6.5291 -6.5224 -6.3135 -6.3107 -5.8559 -5.8471 + -5.6896 -5.6884 -5.5155 -5.5142 -5.4433 -5.4425 -5.1541 -5.1532 + -5.0866 -5.0849 -4.9674 -4.9667 -4.9039 -4.9028 -4.8002 -4.7988 + -4.6443 -4.6431 -4.5509 -4.5489 -4.4123 -4.4107 -4.2422 -4.2379 + -4.1947 -4.1943 -3.8309 -3.8301 -3.8239 -3.8238 -3.5270 -3.5200 + -3.4038 -3.4021 -3.2991 -3.2987 -3.2239 -3.2172 -3.0997 -3.0985 + -3.0358 -3.0319 -2.3519 -2.3503 -1.9548 -1.9352 -1.9286 -1.9079 + -0.7200 -0.7155 -0.6682 -0.6658 0.0270 0.0369 0.3591 0.3634 + 0.4333 0.4366 0.4723 0.4740 1.0297 1.0319 1.1297 1.1388 + 1.1714 1.1725 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.1037 -13.0938 -11.9667 -11.9629 -11.5017 -11.5014 -11.2735 -11.2655 + -11.0701 -11.0671 -10.6852 -10.6815 -10.3122 -10.3052 -10.0592 -10.0585 + -10.0490 -10.0431 -9.9697 -9.9683 -9.8053 -9.8050 -8.4874 -8.4860 + -8.3079 -8.3065 -8.0796 -8.0736 -7.8605 -7.8591 -7.8491 -7.8470 + -7.7370 -7.7327 -7.1409 -7.1366 -6.5724 -6.5662 -6.2971 -6.2933 + -6.1631 -6.1596 -5.7161 -5.7143 -5.0975 -5.0943 -5.0665 -5.0628 + -4.9119 -4.9059 -4.7629 -4.7611 -4.5936 -4.5898 -4.3258 -4.3162 + -4.2925 -4.2917 -4.0888 -4.0862 -3.9795 -3.9762 -3.7933 -3.7919 + -3.7103 -3.7075 -3.6386 -3.6363 -3.4498 -3.4449 -3.3782 -3.3755 + -3.2380 -3.2362 -3.2209 -3.2189 -2.7790 -2.7760 -2.7731 -2.7689 + -2.3542 -2.3466 -2.3452 -2.3433 -2.1014 -2.0953 -2.0773 -2.0743 + -1.5437 -1.5375 -0.6826 -0.6744 -0.3277 -0.3257 0.0183 0.0273 + 0.3153 0.3180 0.4991 0.5005 0.5263 0.5285 0.6147 0.6272 + 0.8112 0.8128 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9682 -12.9584 -11.9350 -11.9265 -11.8425 -11.8391 -11.3860 -11.3856 + -11.0342 -11.0310 -10.6135 -10.6122 -10.5562 -10.5525 -9.9912 -9.9889 + -9.9467 -9.9458 -9.7255 -9.7225 -9.6887 -9.6876 -9.0237 -9.0228 + -8.3633 -8.3608 -8.0592 -8.0550 -7.8254 -7.8225 -7.5270 -7.5213 + -7.2646 -7.2629 -6.9027 -6.8989 -6.5203 -6.5164 -5.8625 -5.8619 + -5.7344 -5.7328 -5.7228 -5.7221 -5.4280 -5.4264 -5.2611 -5.2568 + -5.0193 -5.0170 -4.9070 -4.8991 -4.8582 -4.8565 -4.4297 -4.4285 + -4.3687 -4.3682 -4.2988 -4.2969 -3.9830 -3.9824 -3.9077 -3.9050 + -3.8397 -3.8361 -3.7008 -3.6989 -3.5903 -3.5895 -3.5145 -3.5104 + -3.3419 -3.3388 -3.2110 -3.2086 -3.1679 -3.1648 -3.0029 -3.0008 + -2.7612 -2.7599 -2.6763 -2.6698 -2.2617 -2.2587 -1.9021 -1.9001 + -0.9587 -0.9576 -0.6467 -0.6392 -0.0097 -0.0071 0.3433 0.3477 + 0.5373 0.5443 0.7311 0.7359 0.8020 0.8068 0.8919 0.8926 + 1.1772 1.1820 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5709 -12.5685 -12.5591 -12.5561 -11.5089 -11.5088 -11.4857 -11.4790 + -11.0772 -11.0769 -11.0331 -11.0316 -10.2714 -10.2679 -10.2540 -10.2535 + -9.6301 -9.6289 -9.5933 -9.5916 -9.5048 -9.5017 -9.4408 -9.4392 + -8.1927 -8.1926 -8.1631 -8.1604 -7.7304 -7.7244 -7.5372 -7.5306 + -6.6862 -6.6771 -6.6244 -6.6243 -6.1761 -6.1742 -6.0335 -6.0301 + -5.6299 -5.6277 -5.4932 -5.4927 -5.4266 -5.4242 -5.2730 -5.2717 + -5.1361 -5.1350 -4.8093 -4.8090 -4.7640 -4.7591 -4.7020 -4.7010 + -4.5466 -4.5415 -4.5274 -4.5271 -4.4131 -4.4130 -4.3490 -4.3455 + -4.0878 -4.0814 -4.0203 -4.0180 -3.7443 -3.7402 -3.5936 -3.5877 + -3.4572 -3.4558 -3.2386 -3.2374 -3.2147 -3.2114 -3.1567 -3.1556 + -3.0038 -2.9964 -2.7370 -2.7296 -1.9386 -1.9193 -1.9157 -1.8950 + -0.7179 -0.7157 -0.6616 -0.6604 0.4940 0.5077 0.5273 0.5317 + 0.6633 0.6641 0.7322 0.7332 1.0068 1.0074 1.0785 1.0855 + 1.1170 1.1264 + + the Fermi energy is -1.7203 ev + +! total energy = -474.30994262 Ry + Harris-Foulkes estimate = -474.30994263 Ry + estimated scf accuracy < 1.0E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2987.92422240 Ry + hartree contribution = 1525.70609347 Ry + xc contribution = -255.80155342 Ry + ewald contribution = 1243.70974525 Ry + smearing contrib. (-TS) = -0.00000552 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 3.993E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00209664 -0.02329912 0.00797357 + atom 2 type 2 force = -0.00209659 0.02329913 0.00797358 + atom 3 type 2 force = 0.00172166 -0.02366763 0.00842435 + atom 4 type 2 force = 0.00172165 0.02366761 0.00842435 + atom 5 type 2 force = 0.00187845 -0.02331390 0.00801821 + atom 6 type 2 force = 0.00187841 0.02331392 0.00801822 + atom 7 type 2 force = -0.00205732 -0.02330551 0.00800441 + atom 8 type 2 force = -0.00205735 0.02330552 0.00800441 + atom 9 type 2 force = 0.00168056 -0.02368099 0.00843652 + atom 10 type 2 force = 0.00168057 0.02368101 0.00843654 + atom 11 type 2 force = -0.00173206 -0.02368722 0.00842876 + atom 12 type 2 force = -0.00173206 0.02368720 0.00842876 + atom 13 type 2 force = -0.00178796 -0.02367722 0.00843672 + atom 14 type 2 force = -0.00178797 0.02367723 0.00843673 + atom 15 type 2 force = 0.00191133 -0.02329743 0.00798183 + atom 16 type 2 force = 0.00191136 0.02329743 0.00798184 + atom 17 type 1 force = 0.00528558 -0.00000004 -0.00364446 + atom 18 type 1 force = -0.00540956 0.00000005 -0.00160163 + atom 19 type 1 force = 0.00559599 0.00000001 -0.00162415 + atom 20 type 1 force = -0.00455823 -0.00000008 -0.00350917 + atom 21 type 1 force = 0.00578176 -0.00000005 -0.00154340 + atom 22 type 1 force = -0.00465856 0.00000004 -0.00357568 + atom 23 type 1 force = 0.00521136 -0.00000000 -0.00351171 + atom 24 type 1 force = -0.00530150 -0.00000008 -0.00158038 + atom 25 type 1 force = -0.00662671 -0.00000013 -0.03859133 + atom 26 type 1 force = -0.00049370 0.00000010 0.01361484 + atom 27 type 1 force = 0.00536199 -0.00000019 -0.03746977 + atom 28 type 1 force = -0.00070012 0.00000001 0.00684623 + atom 29 type 1 force = 0.00578262 0.00000015 -0.03726451 + atom 30 type 1 force = -0.00085809 0.00000001 0.00593333 + atom 31 type 1 force = -0.00631809 0.00000005 -0.03767207 + atom 32 type 1 force = -0.00031595 -0.00000017 0.01444397 + atom 33 type 1 force = -0.00030473 0.00014235 0.00072677 + atom 34 type 1 force = 0.00050152 -0.00015101 0.00081215 + atom 35 type 1 force = 0.00050938 0.00064985 0.00033473 + atom 36 type 1 force = 0.00050938 -0.00065006 0.00033486 + atom 37 type 1 force = -0.00033555 0.00046621 0.00057721 + atom 38 type 1 force = -0.00033551 -0.00046622 0.00057743 + atom 39 type 1 force = 0.00050143 0.00015132 0.00081219 + atom 40 type 1 force = -0.00030449 -0.00014253 0.00072674 + atom 41 type 1 force = 0.00182559 0.00099439 0.00012342 + atom 42 type 1 force = 0.00089777 0.00129942 0.00001848 + atom 43 type 1 force = -0.00058488 0.00088712 0.00005174 + atom 44 type 1 force = -0.00058486 -0.00088726 0.00005181 + atom 45 type 1 force = -0.00143313 -0.00036628 0.00003281 + atom 46 type 1 force = -0.00143316 0.00036656 0.00003287 + atom 47 type 1 force = 0.00089774 -0.00129939 0.00001849 + atom 48 type 1 force = 0.00182561 -0.00099446 0.00012331 + atom 49 type 1 force = 0.00091082 0.00000003 -0.00204084 + atom 50 type 1 force = 0.00028749 0.00000010 0.00069728 + atom 51 type 1 force = -0.00001365 0.00000008 0.00035389 + atom 52 type 1 force = 0.00041987 0.00000020 -0.00082053 + atom 53 type 1 force = -0.00012962 -0.00000009 0.00017464 + atom 54 type 1 force = -0.00054989 -0.00000008 -0.00176654 + atom 55 type 1 force = -0.00012022 0.00000007 -0.00163981 + atom 56 type 1 force = 0.00022824 -0.00000004 -0.00097205 + + Total force = 0.006331 Total SCF correction = 0.000046 + + number of scf cycles = 58 + number of bfgs steps = 56 + + energy old = -474.3098772264 Ry + energy new = -474.3099426244 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0138686048 bohr + new conv_thr = 0.0000000013 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624576705 0.374974643 0.172514330 +Si 0.124486205 0.124948664 0.172393721 +Si 0.374558658 0.125588833 0.181667448 +Si 0.374558682 0.374411172 0.181667412 +Si 0.874676224 0.124316646 0.181695593 +Si 0.874676252 0.375683312 0.181695521 +Si 0.124486269 0.375051303 0.172393678 +Si 0.624576644 0.125025375 0.172514384 +Si 0.744612353 0.382596676 0.268085734 +Si 0.244468529 0.132503726 0.267891507 +Si 0.504502727 0.132574864 0.268087778 +Si 0.504502795 0.367425331 0.268087673 +Si 0.004509246 0.117094807 0.268021453 +Si 0.004509309 0.382904660 0.268021309 +Si 0.244468578 0.367495903 0.267891492 +Si 0.744612308 0.117403456 0.268085806 +Si 0.040376981 -0.000000293 0.364412508 +Si 0.185157022 -0.000000214 0.313389800 +Si 0.063226294 0.249999709 0.313030469 +Si 0.207959923 0.249999810 0.363352644 +Si 0.563777668 0.000000112 0.313517680 +Si 0.708649347 0.000000045 0.363966840 +Si 0.540669418 0.250000122 0.363945759 +Si 0.685845964 0.250000088 0.314074998 + + + + Writing output data file si.save + Check: negative starting charge= -0.004465 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004464 + + negative rho (up, down): 3.993E-03 0.000E+00 + + total cpu time spent up to now is 14367.8 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.80E-08, avg # of iterations = 3.2 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14405.6 secs + + total energy = -474.31001243 Ry + Harris-Foulkes estimate = -474.31002740 Ry + estimated scf accuracy < 0.00003586 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.04E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14424.5 secs + + total energy = -474.30999916 Ry + Harris-Foulkes estimate = -474.31003567 Ry + estimated scf accuracy < 0.00009333 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.04E-08, avg # of iterations = 4.0 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14443.8 secs + + total energy = -474.31001351 Ry + Harris-Foulkes estimate = -474.31002840 Ry + estimated scf accuracy < 0.00005462 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.04E-08, avg # of iterations = 2.3 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14459.6 secs + + total energy = -474.31002025 Ry + Harris-Foulkes estimate = -474.31002305 Ry + estimated scf accuracy < 0.00000765 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.35E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14477.2 secs + + total energy = -474.31002140 Ry + Harris-Foulkes estimate = -474.31002221 Ry + estimated scf accuracy < 0.00000219 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.24E-09, avg # of iterations = 2.8 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14493.6 secs + + total energy = -474.31002173 Ry + Harris-Foulkes estimate = -474.31002202 Ry + estimated scf accuracy < 0.00000102 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.80E-10, avg # of iterations = 2.5 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14509.4 secs + + total energy = -474.31002187 Ry + Harris-Foulkes estimate = -474.31002190 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 3.22E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14528.0 secs + + total energy = -474.31002189 Ry + Harris-Foulkes estimate = -474.31002189 Ry + estimated scf accuracy < 9.7E-09 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 5.50E-12, avg # of iterations = 2.8 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14545.3 secs + + total energy = -474.31002189 Ry + Harris-Foulkes estimate = -474.31002189 Ry + estimated scf accuracy < 2.7E-09 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.56E-12, avg # of iterations = 3.0 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14563.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1897 -12.9769 -12.1954 -11.8858 -11.4863 -11.3869 -11.1946 -11.1667 + -11.0792 -10.9129 -10.8197 -10.6837 -10.6329 -10.4920 -10.2839 -10.2572 + -10.1603 -9.9335 -9.8355 -9.6345 -9.3548 -9.3119 -9.1215 -9.1192 + -8.2480 -8.0549 -7.9931 -7.9663 -7.8945 -7.8922 -7.8837 -7.8418 + -7.7572 -7.4555 -7.1974 -7.0932 -6.6251 -6.5822 -6.3093 -6.2731 + -6.2140 -6.0787 -5.8239 -5.3724 -5.2975 -5.1270 -5.0755 -5.0250 + -4.9963 -4.9150 -4.8218 -4.7527 -4.5569 -4.4616 -4.4163 -4.3455 + -4.3358 -4.2801 -4.2025 -4.1899 -4.1107 -3.9726 -3.9504 -3.9337 + -3.8542 -3.8052 -3.6865 -3.5471 -3.5165 -3.4461 -3.3699 -3.3474 + -3.1078 -3.0853 -3.0018 -2.8392 -2.7891 -2.7303 -2.5610 -2.4602 + -2.3845 -2.3301 -2.2950 -2.2914 -2.2625 -2.1308 -2.1183 -1.9693 + -1.5603 -1.5495 -0.6947 -0.6656 -0.5120 -0.5009 -0.1813 -0.0411 + 0.1312 0.2152 0.2628 0.3178 0.4733 0.5086 0.5261 0.7596 + 0.7621 0.7648 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0552 -12.8393 -12.0753 -12.0265 -11.7769 -11.7731 -11.3722 -11.1623 + -11.0958 -11.0288 -10.8080 -10.6539 -10.6034 -10.3266 -10.1483 -10.1402 + -9.8424 -9.8068 -9.7531 -9.7487 -9.6469 -9.5041 -9.4497 -8.5344 + -8.5100 -8.4610 -8.1523 -8.0663 -7.9393 -7.8137 -7.4484 -7.3076 + -7.2619 -7.2076 -7.1811 -6.6540 -6.5551 -6.5196 -5.8080 -5.8025 + -5.7974 -5.7892 -5.7309 -5.5394 -5.4463 -5.3954 -5.3099 -5.1823 + -5.1558 -5.1113 -5.0408 -4.9091 -4.7728 -4.7465 -4.6819 -4.4930 + -4.3983 -4.3957 -4.3658 -4.3503 -4.2044 -4.0665 -3.9505 -3.9332 + -3.8636 -3.7549 -3.6019 -3.5665 -3.5097 -3.5074 -3.5024 -3.4918 + -3.4102 -3.3589 -3.2823 -3.2000 -3.1733 -3.1148 -2.9290 -2.8296 + -2.7170 -2.6752 -2.4328 -2.3663 -2.3069 -2.2555 -1.9456 -1.8981 + -0.9927 -0.9493 -0.6719 -0.6250 -0.2054 -0.1486 -0.0070 0.0707 + 0.4013 0.4065 0.5290 0.7009 0.7171 0.8369 0.8651 1.0006 + 1.0261 1.0645 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6605 -12.6569 -12.4338 -12.4295 -11.7087 -11.7068 -11.4626 -11.4611 + -11.0538 -11.0536 -10.6666 -10.6635 -10.5354 -10.5351 -10.2232 -10.2210 + -9.8608 -9.8607 -9.6697 -9.6679 -9.4823 -9.4820 -9.1231 -9.1211 + -8.2438 -8.2435 -8.1622 -8.1621 -7.8544 -7.8541 -7.4518 -7.4497 + -6.6409 -6.6372 -6.5294 -6.5250 -6.3113 -6.3105 -5.8574 -5.8505 + -5.6905 -5.6892 -5.5168 -5.5166 -5.4457 -5.4437 -5.1538 -5.1525 + -5.0878 -5.0866 -4.9690 -4.9679 -4.9039 -4.9031 -4.8005 -4.8001 + -4.6439 -4.6434 -4.5511 -4.5494 -4.4138 -4.4133 -4.2412 -4.2403 + -4.1945 -4.1941 -3.8318 -3.8311 -3.8260 -3.8252 -3.5300 -3.5249 + -3.4042 -3.4024 -3.2986 -3.2965 -3.2239 -3.2176 -3.1004 -3.1003 + -3.0341 -3.0328 -2.3538 -2.3532 -1.9501 -1.9315 -1.9244 -1.9104 + -0.7196 -0.7123 -0.6664 -0.6657 0.0252 0.0341 0.3594 0.3604 + 0.4342 0.4352 0.4727 0.4727 1.0288 1.0317 1.1308 1.1388 + 1.1715 1.1722 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.1071 -13.0961 -11.9685 -11.9654 -11.5037 -11.5013 -11.2772 -11.2679 + -11.0712 -11.0677 -10.6856 -10.6830 -10.3141 -10.3058 -10.0609 -10.0596 + -10.0520 -10.0499 -9.9696 -9.9682 -9.8059 -9.8037 -8.4883 -8.4865 + -8.3116 -8.3073 -8.0819 -8.0765 -7.8617 -7.8595 -7.8473 -7.8445 + -7.7383 -7.7363 -7.1407 -7.1361 -6.5734 -6.5674 -6.2963 -6.2937 + -6.1630 -6.1602 -5.7174 -5.7148 -5.1003 -5.0971 -5.0693 -5.0644 + -4.9113 -4.9067 -4.7638 -4.7615 -4.5952 -4.5924 -4.3274 -4.3177 + -4.2932 -4.2925 -4.0907 -4.0880 -3.9776 -3.9761 -3.7921 -3.7892 + -3.7115 -3.7090 -3.6408 -3.6381 -3.4507 -3.4474 -3.3807 -3.3772 + -3.2386 -3.2362 -3.2212 -3.2193 -2.7788 -2.7772 -2.7763 -2.7704 + -2.3528 -2.3451 -2.3437 -2.3397 -2.1061 -2.0976 -2.0762 -2.0753 + -1.5437 -1.5374 -0.6793 -0.6729 -0.3267 -0.3241 0.0168 0.0252 + 0.3109 0.3147 0.4939 0.4979 0.5275 0.5288 0.6165 0.6253 + 0.8094 0.8118 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9715 -12.9607 -11.9378 -11.9283 -11.8448 -11.8414 -11.3882 -11.3858 + -11.0347 -11.0315 -10.6160 -10.6156 -10.5579 -10.5551 -9.9923 -9.9899 + -9.9474 -9.9461 -9.7283 -9.7234 -9.6878 -9.6860 -9.0262 -9.0236 + -8.3643 -8.3608 -8.0613 -8.0583 -7.8263 -7.8237 -7.5283 -7.5228 + -7.2634 -7.2613 -6.9041 -6.9017 -6.5218 -6.5175 -5.8627 -5.8624 + -5.7354 -5.7331 -5.7220 -5.7220 -5.4301 -5.4284 -5.2642 -5.2579 + -5.0217 -5.0189 -4.9091 -4.9008 -4.8574 -4.8552 -4.4312 -4.4300 + -4.3705 -4.3696 -4.2990 -4.2975 -3.9863 -3.9857 -3.9078 -3.9059 + -3.8402 -3.8363 -3.7030 -3.7011 -3.5913 -3.5903 -3.5135 -3.5105 + -3.3423 -3.3409 -3.2112 -3.2106 -3.1679 -3.1660 -3.0022 -3.0005 + -2.7604 -2.7593 -2.6759 -2.6711 -2.2606 -2.2561 -1.9030 -1.8987 + -0.9582 -0.9570 -0.6434 -0.6377 -0.0081 -0.0062 0.3399 0.3450 + 0.5370 0.5428 0.7275 0.7336 0.8000 0.8037 0.8908 0.8927 + 1.1777 1.1824 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5740 -12.5711 -12.5625 -12.5578 -11.5109 -11.5102 -11.4864 -11.4813 + -11.0809 -11.0787 -11.0336 -11.0326 -10.2742 -10.2709 -10.2548 -10.2537 + -9.6316 -9.6296 -9.5914 -9.5914 -9.5078 -9.5044 -9.4386 -9.4377 + -8.1940 -8.1931 -8.1629 -8.1614 -7.7326 -7.7291 -7.5378 -7.5327 + -6.6881 -6.6816 -6.6256 -6.6254 -6.1742 -6.1724 -6.0354 -6.0324 + -5.6312 -5.6289 -5.4940 -5.4940 -5.4288 -5.4264 -5.2731 -5.2719 + -5.1358 -5.1357 -4.8101 -4.8093 -4.7643 -4.7608 -4.7020 -4.7013 + -4.5474 -4.5443 -4.5307 -4.5299 -4.4145 -4.4144 -4.3478 -4.3471 + -4.0896 -4.0835 -4.0210 -4.0180 -3.7448 -3.7407 -3.5939 -3.5885 + -3.4582 -3.4568 -3.2399 -3.2386 -3.2148 -3.2134 -3.1568 -3.1546 + -3.0037 -2.9960 -2.7375 -2.7326 -1.9342 -1.9160 -1.9109 -1.8968 + -0.7177 -0.7127 -0.6620 -0.6575 0.4976 0.5066 0.5267 0.5291 + 0.6645 0.6656 0.7279 0.7297 1.0062 1.0081 1.0767 1.0814 + 1.1159 1.1237 + + the Fermi energy is -1.7203 ev + +! total energy = -474.31002189 Ry + Harris-Foulkes estimate = -474.31002189 Ry + estimated scf accuracy < 8.4E-10 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2989.12269890 Ry + hartree contribution = 1526.30225446 Ry + xc contribution = -255.80670968 Ry + ewald contribution = 1244.31713783 Ry + smearing contrib. (-TS) = -0.00000561 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 3.994E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00204758 -0.02330010 0.00798203 + atom 2 type 2 force = -0.00204754 0.02330011 0.00798203 + atom 3 type 2 force = 0.00171008 -0.02367145 0.00843608 + atom 4 type 2 force = 0.00171009 0.02367144 0.00843608 + atom 5 type 2 force = 0.00188208 -0.02330873 0.00801610 + atom 6 type 2 force = 0.00188204 0.02330875 0.00801611 + atom 7 type 2 force = -0.00204395 -0.02330277 0.00799888 + atom 8 type 2 force = -0.00204398 0.02330277 0.00799888 + atom 9 type 2 force = 0.00171126 -0.02368387 0.00844879 + atom 10 type 2 force = 0.00171128 0.02368388 0.00844881 + atom 11 type 2 force = -0.00177268 -0.02368611 0.00843362 + atom 12 type 2 force = -0.00177268 0.02368611 0.00843363 + atom 13 type 2 force = -0.00179970 -0.02368299 0.00844386 + atom 14 type 2 force = -0.00179971 0.02368300 0.00844386 + atom 15 type 2 force = 0.00190832 -0.02329726 0.00798635 + atom 16 type 2 force = 0.00190835 0.02329726 0.00798635 + atom 17 type 1 force = 0.00513849 -0.00000004 -0.00365201 + atom 18 type 1 force = -0.00536477 0.00000005 -0.00159554 + atom 19 type 1 force = 0.00570349 0.00000001 -0.00162771 + atom 20 type 1 force = -0.00456587 -0.00000008 -0.00353640 + atom 21 type 1 force = 0.00580701 -0.00000001 -0.00154763 + atom 22 type 1 force = -0.00463789 0.00000003 -0.00356974 + atom 23 type 1 force = 0.00518085 -0.00000002 -0.00354710 + atom 24 type 1 force = -0.00539278 -0.00000008 -0.00155042 + atom 25 type 1 force = -0.00647882 0.00000001 -0.03846269 + atom 26 type 1 force = -0.00054888 0.00000006 0.01382329 + atom 27 type 1 force = 0.00525458 -0.00000014 -0.03756213 + atom 28 type 1 force = -0.00060413 -0.00000002 0.00608030 + atom 29 type 1 force = 0.00571723 0.00000017 -0.03726250 + atom 30 type 1 force = -0.00070748 0.00000001 0.00577799 + atom 31 type 1 force = -0.00626971 -0.00000006 -0.03749264 + atom 32 type 1 force = -0.00031828 -0.00000016 0.01430212 + atom 33 type 1 force = 0.00020449 -0.00007587 0.00039732 + atom 34 type 1 force = 0.00016108 0.00013913 0.00042398 + atom 35 type 1 force = 0.00040093 0.00019497 0.00023882 + atom 36 type 1 force = 0.00040094 -0.00019511 0.00023891 + atom 37 type 1 force = -0.00026657 0.00007539 0.00003494 + atom 38 type 1 force = -0.00026659 -0.00007537 0.00003506 + atom 39 type 1 force = 0.00016103 -0.00013902 0.00042401 + atom 40 type 1 force = 0.00020458 0.00007579 0.00039728 + atom 41 type 1 force = 0.00098737 0.00010714 0.00016263 + atom 42 type 1 force = 0.00081929 0.00005781 0.00038537 + atom 43 type 1 force = -0.00039091 0.00007280 0.00026918 + atom 44 type 1 force = -0.00039097 -0.00007285 0.00026929 + atom 45 type 1 force = -0.00083507 0.00024628 0.00022475 + atom 46 type 1 force = -0.00083502 -0.00024611 0.00022488 + atom 47 type 1 force = 0.00081926 -0.00005766 0.00038545 + atom 48 type 1 force = 0.00098739 -0.00010722 0.00016246 + atom 49 type 1 force = 0.00067470 0.00000003 -0.00174173 + atom 50 type 1 force = 0.00097854 0.00000003 0.00075840 + atom 51 type 1 force = 0.00009261 0.00000009 0.00050017 + atom 52 type 1 force = -0.00010209 0.00000012 -0.00084838 + atom 53 type 1 force = -0.00054645 -0.00000006 0.00022424 + atom 54 type 1 force = -0.00046846 -0.00000004 -0.00132954 + atom 55 type 1 force = 0.00049412 0.00000002 -0.00124003 + atom 56 type 1 force = -0.00029290 -0.00000005 -0.00066610 + + Total force = 0.004235 Total SCF correction = 0.000044 + + number of scf cycles = 59 + number of bfgs steps = 57 + + energy old = -474.3099426244 Ry + energy new = -474.3100218919 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0062765800 bohr + new conv_thr = 0.0000000016 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624570020 0.374985935 0.172578815 +Si 0.124519067 0.124943932 0.172460200 +Si 0.374594703 0.125647699 0.181664373 +Si 0.374594725 0.374352290 0.181664347 +Si 0.874663299 0.124344530 0.181700292 +Si 0.874663329 0.375655429 0.181700236 +Si 0.124519121 0.375056056 0.172460161 +Si 0.624569979 0.125014070 0.172578870 +Si 0.744742533 0.382673169 0.268076088 +Si 0.244537939 0.132625654 0.267882583 +Si 0.504457480 0.132648654 0.268078215 +Si 0.504457544 0.367351524 0.268078111 +Si 0.004416212 0.117081802 0.268008992 +Si 0.004416273 0.382917695 0.268008850 +Si 0.244537983 0.367373986 0.267882562 +Si 0.744742492 0.117326957 0.268076156 +Si 0.040468217 -0.000000284 0.364218154 +Si 0.185259722 -0.000000206 0.313359161 +Si 0.063194652 0.249999724 0.313038338 +Si 0.207998396 0.249999828 0.363333893 +Si 0.563710702 0.000000100 0.313472306 +Si 0.708592894 0.000000037 0.363818530 +Si 0.540703522 0.250000125 0.363800212 +Si 0.685938778 0.250000087 0.313934228 + + + + Writing output data file si.save + Check: negative starting charge= -0.004464 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004465 + + negative rho (up, down): 3.993E-03 0.000E+00 + + total cpu time spent up to now is 14568.8 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.3 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 3.32E-09, avg # of iterations = 4.2 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14608.7 secs + + total energy = -474.31005475 Ry + Harris-Foulkes estimate = -474.31005855 Ry + estimated scf accuracy < 0.00000822 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.67E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14627.6 secs + + total energy = -474.31005342 Ry + Harris-Foulkes estimate = -474.31005946 Ry + estimated scf accuracy < 0.00001348 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.67E-09, avg # of iterations = 3.2 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14646.0 secs + + total energy = -474.31005525 Ry + Harris-Foulkes estimate = -474.31005819 Ry + estimated scf accuracy < 0.00000964 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.67E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14661.7 secs + + total energy = -474.31005658 Ry + Harris-Foulkes estimate = -474.31005741 Ry + estimated scf accuracy < 0.00000279 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.59E-09, avg # of iterations = 2.8 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14677.8 secs + + total energy = -474.31005694 Ry + Harris-Foulkes estimate = -474.31005708 Ry + estimated scf accuracy < 0.00000031 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.75E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14695.6 secs + + total energy = -474.31005702 Ry + Harris-Foulkes estimate = -474.31005704 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.32E-11, avg # of iterations = 2.2 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14711.9 secs + + total energy = -474.31005703 Ry + Harris-Foulkes estimate = -474.31005703 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.17E-12, avg # of iterations = 3.0 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14729.3 secs + + total energy = -474.31005703 Ry + Harris-Foulkes estimate = -474.31005703 Ry + estimated scf accuracy < 4.9E-09 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.80E-12, avg # of iterations = 3.0 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14745.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1900 -12.9763 -12.1980 -11.8858 -11.4852 -11.3876 -11.1943 -11.1674 + -11.0781 -10.9150 -10.8189 -10.6862 -10.6334 -10.4967 -10.2846 -10.2571 + -10.1614 -9.9329 -9.8345 -9.6357 -9.3548 -9.3140 -9.1218 -9.1208 + -8.2510 -8.0534 -7.9937 -7.9686 -7.8943 -7.8899 -7.8819 -7.8420 + -7.7582 -7.4585 -7.1997 -7.0930 -6.6252 -6.5836 -6.3091 -6.2734 + -6.2142 -6.0788 -5.8231 -5.3738 -5.2977 -5.1299 -5.0762 -5.0272 + -4.9962 -4.9153 -4.8236 -4.7526 -4.5590 -4.4616 -4.4167 -4.3455 + -4.3358 -4.2805 -4.2033 -4.1908 -4.1103 -3.9709 -3.9530 -3.9362 + -3.8521 -3.8035 -3.6876 -3.5478 -3.5183 -3.4454 -3.3696 -3.3495 + -3.1102 -3.0853 -3.0040 -2.8409 -2.7913 -2.7301 -2.5609 -2.4614 + -2.3821 -2.3281 -2.2953 -2.2907 -2.2606 -2.1300 -2.1173 -1.9701 + -1.5588 -1.5484 -0.6935 -0.6645 -0.5143 -0.5005 -0.1817 -0.0421 + 0.1324 0.2164 0.2617 0.3168 0.4721 0.5049 0.5227 0.7596 + 0.7608 0.7656 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0554 -12.8387 -12.0772 -12.0274 -11.7761 -11.7731 -11.3712 -11.1649 + -11.0957 -11.0293 -10.8104 -10.6532 -10.6061 -10.3293 -10.1486 -10.1423 + -9.8418 -9.8057 -9.7528 -9.7485 -9.6478 -9.5051 -9.4507 -8.5358 + -8.5098 -8.4601 -8.1534 -8.0697 -7.9405 -7.8126 -7.4472 -7.3073 + -7.2604 -7.2089 -7.1855 -6.6555 -6.5554 -6.5209 -5.8086 -5.8024 + -5.7968 -5.7901 -5.7308 -5.5404 -5.4466 -5.3968 -5.3121 -5.1824 + -5.1547 -5.1117 -5.0416 -4.9083 -4.7729 -4.7466 -4.6831 -4.4937 + -4.3999 -4.3942 -4.3651 -4.3508 -4.2054 -4.0681 -3.9525 -3.9350 + -3.8662 -3.7550 -3.6024 -3.5679 -3.5093 -3.5086 -3.5025 -3.4930 + -3.4115 -3.3589 -3.2837 -3.1998 -3.1755 -3.1132 -2.9301 -2.8297 + -2.7178 -2.6761 -2.4338 -2.3674 -2.3041 -2.2533 -1.9428 -1.8951 + -0.9924 -0.9488 -0.6709 -0.6233 -0.2071 -0.1485 -0.0096 0.0701 + 0.4024 0.4051 0.5290 0.7008 0.7150 0.8364 0.8613 0.9994 + 1.0267 1.0645 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6604 -12.6575 -12.4331 -12.4290 -11.7104 -11.7103 -11.4623 -11.4613 + -11.0531 -11.0525 -10.6674 -10.6650 -10.5384 -10.5367 -10.2255 -10.2245 + -9.8613 -9.8612 -9.6696 -9.6669 -9.4806 -9.4805 -9.1231 -9.1230 + -8.2438 -8.2426 -8.1626 -8.1626 -7.8560 -7.8552 -7.4533 -7.4520 + -6.6428 -6.6404 -6.5293 -6.5253 -6.3105 -6.3101 -5.8577 -5.8517 + -5.6905 -5.6894 -5.5181 -5.5172 -5.4468 -5.4440 -5.1526 -5.1517 + -5.0885 -5.0876 -4.9695 -4.9686 -4.9034 -4.9028 -4.8010 -4.8008 + -4.6434 -4.6430 -4.5515 -4.5500 -4.4146 -4.4141 -4.2423 -4.2411 + -4.1946 -4.1938 -3.8332 -3.8327 -3.8275 -3.8270 -3.5314 -3.5277 + -3.4051 -3.4037 -3.2985 -3.2959 -3.2238 -3.2190 -3.1024 -3.1009 + -3.0353 -3.0348 -2.3550 -2.3549 -1.9441 -1.9286 -1.9195 -1.9084 + -0.7187 -0.7130 -0.6657 -0.6656 0.0238 0.0322 0.3579 0.3585 + 0.4315 0.4349 0.4713 0.4731 1.0275 1.0308 1.1327 1.1388 + 1.1700 1.1712 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.1062 -13.0971 -11.9692 -11.9670 -11.5043 -11.5013 -11.2767 -11.2691 + -11.0707 -11.0676 -10.6865 -10.6845 -10.3143 -10.3074 -10.0616 -10.0602 + -10.0553 -10.0529 -9.9693 -9.9681 -9.8061 -9.8034 -8.4878 -8.4862 + -8.3135 -8.3081 -8.0827 -8.0785 -7.8621 -7.8593 -7.8453 -7.8430 + -7.7403 -7.7398 -7.1407 -7.1369 -6.5733 -6.5687 -6.2959 -6.2942 + -6.1629 -6.1607 -5.7185 -5.7156 -5.1023 -5.0998 -5.0689 -5.0643 + -4.9107 -4.9067 -4.7645 -4.7624 -4.5958 -4.5941 -4.3260 -4.3183 + -4.2945 -4.2941 -4.0928 -4.0904 -3.9762 -3.9752 -3.7911 -3.7882 + -3.7130 -3.7108 -3.6413 -3.6389 -3.4520 -3.4502 -3.3811 -3.3777 + -3.2396 -3.2369 -3.2212 -3.2196 -2.7791 -2.7782 -2.7777 -2.7727 + -2.3500 -2.3434 -2.3415 -2.3372 -2.1051 -2.0971 -2.0773 -2.0758 + -1.5416 -1.5370 -0.6778 -0.6722 -0.3272 -0.3240 0.0174 0.0243 + 0.3085 0.3125 0.4906 0.4957 0.5277 0.5289 0.6178 0.6241 + 0.8089 0.8110 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9707 -12.9616 -11.9369 -11.9290 -11.8456 -11.8429 -11.3890 -11.3860 + -11.0344 -11.0320 -10.6184 -10.6167 -10.5595 -10.5574 -9.9932 -9.9910 + -9.9475 -9.9459 -9.7296 -9.7243 -9.6868 -9.6850 -9.0274 -9.0242 + -8.3638 -8.3605 -8.0623 -8.0606 -7.8271 -7.8253 -7.5285 -7.5237 + -7.2619 -7.2604 -6.9062 -6.9039 -6.5219 -6.5188 -5.8629 -5.8628 + -5.7363 -5.7336 -5.7220 -5.7217 -5.4315 -5.4298 -5.2634 -5.2579 + -5.0223 -5.0198 -4.9085 -4.9016 -4.8566 -4.8545 -4.4324 -4.4314 + -4.3707 -4.3701 -4.2996 -4.2986 -3.9889 -3.9883 -3.9077 -3.9065 + -3.8402 -3.8368 -3.7043 -3.7031 -3.5932 -3.5920 -3.5130 -3.5106 + -3.3427 -3.3413 -3.2129 -3.2119 -3.1681 -3.1665 -3.0017 -3.0000 + -2.7613 -2.7595 -2.6762 -2.6726 -2.2581 -2.2540 -1.9001 -1.8957 + -0.9575 -0.9568 -0.6417 -0.6369 -0.0088 -0.0068 0.3388 0.3428 + 0.5363 0.5415 0.7253 0.7319 0.7998 0.8028 0.8905 0.8926 + 1.1786 1.1825 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5727 -12.5707 -12.5633 -12.5587 -11.5119 -11.5107 -11.4863 -11.4833 + -11.0826 -11.0798 -11.0345 -11.0322 -10.2762 -10.2737 -10.2557 -10.2545 + -9.6320 -9.6301 -9.5904 -9.5898 -9.5097 -9.5066 -9.4378 -9.4365 + -8.1940 -8.1928 -8.1621 -8.1615 -7.7340 -7.7324 -7.5383 -7.5347 + -6.6903 -6.6853 -6.6260 -6.6251 -6.1724 -6.1703 -6.0365 -6.0338 + -5.6311 -5.6292 -5.4944 -5.4944 -5.4297 -5.4272 -5.2735 -5.2718 + -5.1353 -5.1347 -4.8099 -4.8095 -4.7648 -4.7620 -4.7020 -4.7018 + -4.5474 -4.5460 -4.5321 -4.5313 -4.4150 -4.4149 -4.3475 -4.3467 + -4.0903 -4.0853 -4.0215 -4.0184 -3.7459 -3.7420 -3.5948 -3.5907 + -3.4595 -3.4583 -3.2408 -3.2394 -3.2168 -3.2160 -3.1565 -3.1544 + -3.0032 -2.9967 -2.7382 -2.7358 -1.9284 -1.9133 -1.9059 -1.8943 + -0.7165 -0.7128 -0.6616 -0.6584 0.4977 0.5041 0.5266 0.5274 + 0.6628 0.6654 0.7244 0.7266 1.0056 1.0085 1.0760 1.0792 + 1.1157 1.1226 + + the Fermi energy is -1.7181 ev + +! total energy = -474.31005703 Ry + Harris-Foulkes estimate = -474.31005703 Ry + estimated scf accuracy < 1.5E-09 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2989.53238972 Ry + hartree contribution = 1526.50544512 Ry + xc contribution = -255.80844751 Ry + ewald contribution = 1244.52534106 Ry + smearing contrib. (-TS) = -0.00000598 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 3.994E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00204366 -0.02330100 0.00798245 + atom 2 type 2 force = -0.00204362 0.02330100 0.00798245 + atom 3 type 2 force = 0.00171733 -0.02367419 0.00843738 + atom 4 type 2 force = 0.00171733 0.02367418 0.00843737 + atom 5 type 2 force = 0.00190419 -0.02330853 0.00801222 + atom 6 type 2 force = 0.00190415 0.02330855 0.00801223 + atom 7 type 2 force = -0.00204570 -0.02330365 0.00799403 + atom 8 type 2 force = -0.00204573 0.02330365 0.00799403 + atom 9 type 2 force = 0.00172776 -0.02368582 0.00845206 + atom 10 type 2 force = 0.00172777 0.02368584 0.00845208 + atom 11 type 2 force = -0.00180184 -0.02368785 0.00843719 + atom 12 type 2 force = -0.00180184 0.02368784 0.00843719 + atom 13 type 2 force = -0.00180367 -0.02368549 0.00844146 + atom 14 type 2 force = -0.00180368 0.02368550 0.00844146 + atom 15 type 2 force = 0.00191195 -0.02329791 0.00798498 + atom 16 type 2 force = 0.00191198 0.02329790 0.00798498 + atom 17 type 1 force = 0.00513636 -0.00000002 -0.00361533 + atom 18 type 1 force = -0.00539051 0.00000005 -0.00156596 + atom 19 type 1 force = 0.00579640 -0.00000000 -0.00159459 + atom 20 type 1 force = -0.00463564 -0.00000008 -0.00352225 + atom 21 type 1 force = 0.00582254 -0.00000001 -0.00153236 + atom 22 type 1 force = -0.00465531 0.00000001 -0.00354189 + atom 23 type 1 force = 0.00519530 -0.00000002 -0.00354493 + atom 24 type 1 force = -0.00545242 -0.00000008 -0.00152224 + atom 25 type 1 force = -0.00643032 0.00000008 -0.03815676 + atom 26 type 1 force = -0.00051748 0.00000001 0.01400336 + atom 27 type 1 force = 0.00528275 -0.00000006 -0.03730283 + atom 28 type 1 force = -0.00052344 -0.00000005 0.00581129 + atom 29 type 1 force = 0.00569111 0.00000009 -0.03704924 + atom 30 type 1 force = -0.00068284 0.00000001 0.00582491 + atom 31 type 1 force = -0.00628461 -0.00000011 -0.03718423 + atom 32 type 1 force = -0.00036792 -0.00000014 0.01422589 + atom 33 type 1 force = 0.00047677 -0.00014912 0.00010366 + atom 34 type 1 force = -0.00006520 0.00025523 0.00012113 + atom 35 type 1 force = 0.00022224 -0.00011415 0.00003982 + atom 36 type 1 force = 0.00022224 0.00011412 0.00003984 + atom 37 type 1 force = -0.00010334 -0.00018130 -0.00038706 + atom 38 type 1 force = -0.00010339 0.00018131 -0.00038700 + atom 39 type 1 force = -0.00006523 -0.00025525 0.00012112 + atom 40 type 1 force = 0.00047679 0.00014914 0.00010361 + atom 41 type 1 force = 0.00022616 -0.00045775 0.00007969 + atom 42 type 1 force = 0.00058937 -0.00062067 0.00044210 + atom 43 type 1 force = -0.00014808 -0.00041511 0.00024251 + atom 44 type 1 force = -0.00014815 0.00041510 0.00024260 + atom 45 type 1 force = -0.00022078 0.00062159 0.00020417 + atom 46 type 1 force = -0.00022074 -0.00062144 0.00020433 + atom 47 type 1 force = 0.00058934 0.00062084 0.00044218 + atom 48 type 1 force = 0.00022624 0.00045767 0.00007958 + atom 49 type 1 force = 0.00055145 0.00000005 -0.00127867 + atom 50 type 1 force = 0.00131608 0.00000002 0.00044314 + atom 51 type 1 force = 0.00002925 0.00000008 0.00042444 + atom 52 type 1 force = -0.00035889 0.00000006 -0.00050316 + atom 53 type 1 force = -0.00077294 -0.00000003 0.00006756 + atom 54 type 1 force = -0.00042185 -0.00000000 -0.00079430 + atom 55 type 1 force = 0.00088331 -0.00000005 -0.00073784 + atom 56 type 1 force = -0.00029733 -0.00000004 -0.00052983 + + Total force = 0.003548 Total SCF correction = 0.000064 + + number of scf cycles = 60 + number of bfgs steps = 58 + + energy old = -474.3100218919 Ry + energy new = -474.3100570313 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0050229466 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624586904 0.374988685 0.172635461 +Si 0.124537377 0.124946522 0.172524551 +Si 0.374636184 0.125672250 0.181673871 +Si 0.374636206 0.374327727 0.181673855 +Si 0.874642255 0.124361232 0.181695867 +Si 0.874642285 0.375638730 0.181695827 +Si 0.124537426 0.375053480 0.172524517 +Si 0.624586874 0.125011312 0.172635510 +Si 0.744833219 0.382682556 0.268093432 +Si 0.244617074 0.132646319 0.267909786 +Si 0.504424713 0.132663337 0.268099072 +Si 0.504424772 0.367336836 0.268098978 +Si 0.004336040 0.117108792 0.268022961 +Si 0.004336103 0.382890722 0.268022831 +Si 0.244617118 0.367353333 0.267909772 +Si 0.744833183 0.117317562 0.268093484 +Si 0.040508485 -0.000000280 0.364051119 +Si 0.185371629 -0.000000201 0.313450114 +Si 0.063172953 0.249999732 0.313083939 +Si 0.208018589 0.249999838 0.363254520 +Si 0.563647862 0.000000095 0.313502879 +Si 0.708564432 0.000000035 0.363687766 +Si 0.540712514 0.250000127 0.363684421 +Si 0.685943427 0.250000082 0.313856375 + + + + Writing output data file si.save + Check: negative starting charge= -0.004465 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004467 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14751.6 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.07E-09, avg # of iterations = 4.3 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14790.4 secs + + total energy = -474.31007771 Ry + Harris-Foulkes estimate = -474.31007956 Ry + estimated scf accuracy < 0.00000428 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.43E-09, avg # of iterations = 3.5 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14809.8 secs + + total energy = -474.31007597 Ry + Harris-Foulkes estimate = -474.31008046 Ry + estimated scf accuracy < 0.00001170 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.43E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.995E-03 0.000E+00 + + total cpu time spent up to now is 14829.2 secs + + total energy = -474.31007790 Ry + Harris-Foulkes estimate = -474.31007957 Ry + estimated scf accuracy < 0.00000619 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.43E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.995E-03 0.000E+00 + + total cpu time spent up to now is 14845.5 secs + + total energy = -474.31007864 Ry + Harris-Foulkes estimate = -474.31007893 Ry + estimated scf accuracy < 0.00000073 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.12E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.995E-03 0.000E+00 + + total cpu time spent up to now is 14863.3 secs + + total energy = -474.31007877 Ry + Harris-Foulkes estimate = -474.31007884 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.38E-11, avg # of iterations = 2.7 + + negative rho (up, down): 3.995E-03 0.000E+00 + + total cpu time spent up to now is 14880.3 secs + + total energy = -474.31007880 Ry + Harris-Foulkes estimate = -474.31007882 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.31E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.995E-03 0.000E+00 + + total cpu time spent up to now is 14897.3 secs + + total energy = -474.31007881 Ry + Harris-Foulkes estimate = -474.31007881 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.46E-12, avg # of iterations = 2.2 + + negative rho (up, down): 3.995E-03 0.000E+00 + + total cpu time spent up to now is 14913.2 secs + + total energy = -474.31007881 Ry + Harris-Foulkes estimate = -474.31007881 Ry + estimated scf accuracy < 3.5E-09 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.00E-12, avg # of iterations = 3.0 + + negative rho (up, down): 3.995E-03 0.000E+00 + + total cpu time spent up to now is 14929.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1896 -12.9753 -12.1999 -11.8860 -11.4845 -11.3876 -11.1939 -11.1675 + -11.0765 -10.9169 -10.8188 -10.6876 -10.6339 -10.5003 -10.2854 -10.2573 + -10.1624 -9.9326 -9.8336 -9.6368 -9.3548 -9.3152 -9.1240 -9.1200 + -8.2529 -8.0518 -7.9943 -7.9708 -7.8939 -7.8884 -7.8810 -7.8422 + -7.7597 -7.4609 -7.2018 -7.0934 -6.6250 -6.5850 -6.3093 -6.2738 + -6.2144 -6.0788 -5.8217 -5.3758 -5.2972 -5.1318 -5.0771 -5.0292 + -4.9960 -4.9152 -4.8246 -4.7528 -4.5607 -4.4614 -4.4170 -4.3455 + -4.3355 -4.2814 -4.2034 -4.1910 -4.1101 -3.9694 -3.9543 -3.9387 + -3.8505 -3.8025 -3.6884 -3.5485 -3.5205 -3.4452 -3.3696 -3.3522 + -3.1126 -3.0854 -3.0065 -2.8426 -2.7920 -2.7297 -2.5606 -2.4618 + -2.3798 -2.3264 -2.2971 -2.2902 -2.2596 -2.1271 -2.1151 -1.9719 + -1.5579 -1.5475 -0.6923 -0.6642 -0.5150 -0.5009 -0.1827 -0.0427 + 0.1331 0.2183 0.2604 0.3154 0.4709 0.5022 0.5211 0.7574 + 0.7613 0.7664 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0550 -12.8377 -12.0788 -12.0275 -11.7750 -11.7732 -11.3705 -11.1668 + -11.0958 -11.0294 -10.8125 -10.6528 -10.6084 -10.3315 -10.1489 -10.1437 + -9.8416 -9.8048 -9.7524 -9.7482 -9.6486 -9.5062 -9.4517 -8.5372 + -8.5092 -8.4592 -8.1542 -8.0719 -7.9419 -7.8117 -7.4463 -7.3072 + -7.2592 -7.2102 -7.1887 -6.6572 -6.5553 -6.5222 -5.8091 -5.8024 + -5.7958 -5.7906 -5.7306 -5.5420 -5.4461 -5.3978 -5.3140 -5.1825 + -5.1532 -5.1121 -5.0417 -4.9079 -4.7726 -4.7463 -4.6841 -4.4943 + -4.4011 -4.3927 -4.3650 -4.3513 -4.2068 -4.0698 -3.9541 -3.9361 + -3.8677 -3.7550 -3.6029 -3.5690 -3.5104 -3.5091 -3.5024 -3.4940 + -3.4132 -3.3592 -3.2850 -3.1993 -3.1774 -3.1125 -2.9319 -2.8299 + -2.7193 -2.6779 -2.4341 -2.3682 -2.3015 -2.2515 -1.9392 -1.8915 + -0.9921 -0.9489 -0.6704 -0.6219 -0.2080 -0.1490 -0.0113 0.0690 + 0.4032 0.4042 0.5290 0.7018 0.7126 0.8360 0.8583 0.9986 + 1.0278 1.0647 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6595 -12.6576 -12.4315 -12.4284 -11.7129 -11.7118 -11.4621 -11.4619 + -11.0524 -11.0520 -10.6675 -10.6659 -10.5406 -10.5383 -10.2274 -10.2270 + -9.8619 -9.8615 -9.6694 -9.6666 -9.4796 -9.4793 -9.1246 -9.1239 + -8.2434 -8.2419 -8.1631 -8.1629 -7.8567 -7.8556 -7.4548 -7.4541 + -6.6441 -6.6426 -6.5291 -6.5250 -6.3107 -6.3099 -5.8573 -5.8520 + -5.6902 -5.6896 -5.5189 -5.5177 -5.4472 -5.4442 -5.1515 -5.1512 + -5.0891 -5.0883 -4.9697 -4.9694 -4.9029 -4.9025 -4.8021 -4.8017 + -4.6430 -4.6424 -4.5518 -4.5505 -4.4154 -4.4145 -4.2438 -4.2418 + -4.1946 -4.1938 -3.8347 -3.8343 -3.8287 -3.8286 -3.5320 -3.5292 + -3.4062 -3.4051 -3.2985 -3.2964 -3.2240 -3.2208 -3.1039 -3.1017 + -3.0378 -3.0365 -2.3559 -2.3557 -1.9385 -1.9259 -1.9152 -1.9057 + -0.7178 -0.7147 -0.6663 -0.6646 0.0232 0.0310 0.3560 0.3572 + 0.4295 0.4337 0.4702 0.4729 1.0264 1.0297 1.1346 1.1389 + 1.1685 1.1701 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.1044 -13.0977 -11.9697 -11.9684 -11.5044 -11.5015 -11.2752 -11.2699 + -11.0700 -11.0675 -10.6876 -10.6861 -10.3140 -10.3091 -10.0619 -10.0606 + -10.0581 -10.0545 -9.9690 -9.9683 -9.8060 -9.8037 -8.4873 -8.4859 + -8.3145 -8.3095 -8.0830 -8.0798 -7.8623 -7.8592 -7.8440 -7.8426 + -7.7425 -7.7420 -7.1409 -7.1382 -6.5730 -6.5698 -6.2958 -6.2946 + -6.1628 -6.1611 -5.7194 -5.7165 -5.1040 -5.1020 -5.0673 -5.0637 + -4.9102 -4.9065 -4.7651 -4.7635 -4.5963 -4.5952 -4.3244 -4.3189 + -4.2959 -4.2956 -4.0947 -4.0924 -3.9750 -3.9742 -3.7902 -3.7880 + -3.7145 -3.7123 -3.6410 -3.6393 -3.4536 -3.4527 -3.3807 -3.3779 + -3.2406 -3.2379 -3.2212 -3.2200 -2.7796 -2.7794 -2.7785 -2.7745 + -2.3472 -2.3421 -2.3398 -2.3362 -2.1017 -2.0955 -2.0793 -2.0774 + -1.5400 -1.5370 -0.6768 -0.6719 -0.3282 -0.3250 0.0190 0.0242 + 0.3074 0.3109 0.4889 0.4940 0.5274 0.5289 0.6185 0.6231 + 0.8091 0.8106 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9689 -12.9623 -11.9353 -11.9296 -11.8461 -11.8443 -11.3892 -11.3863 + -11.0341 -11.0325 -10.6200 -10.6176 -10.5609 -10.5593 -9.9938 -9.9922 + -9.9475 -9.9461 -9.7298 -9.7251 -9.6863 -9.6849 -9.0279 -9.0251 + -8.3631 -8.3603 -8.0631 -8.0624 -7.8279 -7.8268 -7.5283 -7.5244 + -7.2610 -7.2600 -6.9079 -6.9058 -6.5218 -6.5200 -5.8633 -5.8630 + -5.7370 -5.7344 -5.7220 -5.7218 -5.4325 -5.4310 -5.2614 -5.2574 + -5.0224 -5.0204 -4.9075 -4.9024 -4.8561 -4.8544 -4.4333 -4.4326 + -4.3705 -4.3702 -4.3004 -4.2998 -3.9907 -3.9904 -3.9077 -3.9070 + -3.8403 -3.8374 -3.7054 -3.7048 -3.5950 -3.5936 -3.5127 -3.5106 + -3.3428 -3.3413 -3.2148 -3.2134 -3.1683 -3.1667 -3.0012 -3.0001 + -2.7628 -2.7608 -2.6766 -2.6738 -2.2554 -2.2527 -1.8959 -1.8929 + -0.9572 -0.9571 -0.6406 -0.6363 -0.0100 -0.0080 0.3389 0.3415 + 0.5357 0.5404 0.7243 0.7306 0.8001 0.8027 0.8904 0.8924 + 1.1794 1.1826 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5706 -12.5697 -12.5632 -12.5596 -11.5127 -11.5113 -11.4862 -11.4850 + -11.0833 -11.0806 -11.0351 -11.0322 -10.2775 -10.2759 -10.2568 -10.2557 + -9.6318 -9.6306 -9.5896 -9.5888 -9.5108 -9.5083 -9.4377 -9.4367 + -8.1935 -8.1925 -8.1617 -8.1614 -7.7349 -7.7344 -7.5390 -7.5365 + -6.6918 -6.6878 -6.6262 -6.6249 -6.1712 -6.1689 -6.0372 -6.0348 + -5.6305 -5.6294 -5.4949 -5.4947 -5.4301 -5.4277 -5.2739 -5.2722 + -5.1345 -5.1340 -4.8098 -4.8096 -4.7652 -4.7629 -4.7025 -4.7024 + -4.5476 -4.5472 -4.5327 -4.5326 -4.4153 -4.4151 -4.3475 -4.3463 + -4.0906 -4.0868 -4.0220 -4.0189 -3.7471 -3.7434 -3.5959 -3.5933 + -3.4607 -3.4599 -3.2414 -3.2402 -3.2199 -3.2178 -3.1560 -3.1546 + -3.0025 -2.9978 -2.7392 -2.7382 -1.9230 -1.9109 -1.9014 -1.8914 + -0.7153 -0.7138 -0.6610 -0.6601 0.4969 0.5017 0.5263 0.5264 + 0.6610 0.6641 0.7220 0.7242 1.0054 1.0085 1.0758 1.0782 + 1.1162 1.1220 + + the Fermi energy is -1.7159 ev + +! total energy = -474.31007881 Ry + Harris-Foulkes estimate = -474.31007881 Ry + estimated scf accuracy < 5.8E-10 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2989.68547262 Ry + hartree contribution = 1526.58022675 Ry + xc contribution = -255.80952664 Ry + ewald contribution = 1244.60470028 Ry + smearing contrib. (-TS) = -0.00000657 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 3.995E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00205646 -0.02330186 0.00797969 + atom 2 type 2 force = -0.00205642 0.02330188 0.00797970 + atom 3 type 2 force = 0.00172959 -0.02367681 0.00843590 + atom 4 type 2 force = 0.00172959 0.02367680 0.00843589 + atom 5 type 2 force = 0.00192805 -0.02330976 0.00800795 + atom 6 type 2 force = 0.00192801 0.02330977 0.00800797 + atom 7 type 2 force = -0.00205127 -0.02330561 0.00799025 + atom 8 type 2 force = -0.00205129 0.02330561 0.00799025 + atom 9 type 2 force = 0.00173543 -0.02368712 0.00845107 + atom 10 type 2 force = 0.00173545 0.02368713 0.00845108 + atom 11 type 2 force = -0.00181850 -0.02369033 0.00843943 + atom 12 type 2 force = -0.00181850 0.02369033 0.00843943 + atom 13 type 2 force = -0.00180556 -0.02368698 0.00843688 + atom 14 type 2 force = -0.00180557 0.02368699 0.00843688 + atom 15 type 2 force = 0.00192210 -0.02329878 0.00798134 + atom 16 type 2 force = 0.00192214 0.02329877 0.00798135 + atom 17 type 1 force = 0.00518648 -0.00000003 -0.00357952 + atom 18 type 1 force = -0.00543760 0.00000005 -0.00153473 + atom 19 type 1 force = 0.00585854 -0.00000000 -0.00156274 + atom 20 type 1 force = -0.00471229 -0.00000007 -0.00350022 + atom 21 type 1 force = 0.00583720 -0.00000001 -0.00151546 + atom 22 type 1 force = -0.00469602 0.00000001 -0.00352146 + atom 23 type 1 force = 0.00521942 -0.00000002 -0.00353269 + atom 24 type 1 force = -0.00548687 -0.00000006 -0.00150814 + atom 25 type 1 force = -0.00643760 0.00000013 -0.03783350 + atom 26 type 1 force = -0.00046402 -0.00000005 0.01410927 + atom 27 type 1 force = 0.00536958 0.00000000 -0.03703776 + atom 28 type 1 force = -0.00046511 -0.00000007 0.00574349 + atom 29 type 1 force = 0.00570289 0.00000007 -0.03681834 + atom 30 type 1 force = -0.00069134 -0.00000004 0.00583795 + atom 31 type 1 force = -0.00632196 -0.00000013 -0.03693033 + atom 32 type 1 force = -0.00041870 -0.00000011 0.01414592 + atom 33 type 1 force = 0.00052600 -0.00011953 -0.00010772 + atom 34 type 1 force = -0.00014266 0.00023253 -0.00004474 + atom 35 type 1 force = 0.00006560 -0.00027447 -0.00012939 + atom 36 type 1 force = 0.00006558 0.00027452 -0.00012944 + atom 37 type 1 force = 0.00005419 -0.00027510 -0.00057265 + atom 38 type 1 force = 0.00005412 0.00027513 -0.00057267 + atom 39 type 1 force = -0.00014266 -0.00023267 -0.00004478 + atom 40 type 1 force = 0.00052593 0.00011961 -0.00010775 + atom 41 type 1 force = -0.00026519 -0.00070058 -0.00002236 + atom 42 type 1 force = 0.00034589 -0.00085316 0.00033977 + atom 43 type 1 force = 0.00006762 -0.00060193 0.00010137 + atom 44 type 1 force = 0.00006753 0.00060192 0.00010143 + atom 45 type 1 force = 0.00021210 0.00075565 0.00008714 + atom 46 type 1 force = 0.00021211 -0.00075553 0.00008727 + atom 47 type 1 force = 0.00034585 0.00085335 0.00033983 + atom 48 type 1 force = -0.00026515 0.00070049 -0.00002242 + atom 49 type 1 force = 0.00050829 0.00000011 -0.00083899 + atom 50 type 1 force = 0.00131536 0.00000002 0.00013596 + atom 51 type 1 force = -0.00007347 0.00000008 0.00029896 + atom 52 type 1 force = -0.00040026 0.00000001 -0.00013619 + atom 53 type 1 force = -0.00077799 0.00000001 -0.00006507 + atom 54 type 1 force = -0.00039560 0.00000002 -0.00035114 + atom 55 type 1 force = 0.00099107 -0.00000011 -0.00030045 + atom 56 type 1 force = -0.00010367 -0.00000005 -0.00045276 + + Total force = 0.003461 Total SCF correction = 0.000038 + + number of scf cycles = 61 + number of bfgs steps = 59 + + energy old = -474.3100570313 Ry + energy new = -474.3100788105 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0061937020 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624625062 0.374985950 0.172677681 +Si 0.124549090 0.124959989 0.172576896 +Si 0.374674990 0.125683619 0.181674916 +Si 0.374675010 0.374316350 0.181674906 +Si 0.874627662 0.124362767 0.181664870 +Si 0.874627688 0.375637198 0.181664844 +Si 0.124549134 0.375040018 0.172576865 +Si 0.624625039 0.125014045 0.172677724 +Si 0.744907803 0.382664864 0.268102497 +Si 0.244705070 0.132634518 0.267945776 +Si 0.504396959 0.132653301 0.268116946 +Si 0.504397010 0.367346865 0.268116863 +Si 0.004273334 0.117166134 0.268035234 +Si 0.004273398 0.382833404 0.268035119 +Si 0.244705111 0.367365155 0.267945768 +Si 0.744907772 0.117335242 0.268102535 +Si 0.040586065 -0.000000269 0.363853965 +Si 0.185533298 -0.000000195 0.313520281 +Si 0.063151959 0.249999744 0.313135702 +Si 0.208014914 0.249999849 0.363187008 +Si 0.563553933 0.000000090 0.313515649 +Si 0.708509629 0.000000034 0.363551047 +Si 0.540781604 0.250000123 0.363561838 +Si 0.685951770 0.250000075 0.313755781 + + + + Writing output data file si.save + Check: negative starting charge= -0.004467 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004469 + + negative rho (up, down): 3.994E-03 0.000E+00 + + total cpu time spent up to now is 14935.5 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.2 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.37E-09, avg # of iterations = 5.0 + + negative rho (up, down): 3.995E-03 0.000E+00 + + total cpu time spent up to now is 14974.6 secs + + total energy = -474.31009855 Ry + Harris-Foulkes estimate = -474.31010029 Ry + estimated scf accuracy < 0.00000450 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.56E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.995E-03 0.000E+00 + + total cpu time spent up to now is 14993.2 secs + + total energy = -474.31009721 Ry + Harris-Foulkes estimate = -474.31010071 Ry + estimated scf accuracy < 0.00000799 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.56E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.995E-03 0.000E+00 + + total cpu time spent up to now is 15012.3 secs + + total energy = -474.31009840 Ry + Harris-Foulkes estimate = -474.31010044 Ry + estimated scf accuracy < 0.00000745 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.56E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.996E-03 0.000E+00 + + total cpu time spent up to now is 15028.7 secs + + total energy = -474.31009928 Ry + Harris-Foulkes estimate = -474.31009969 Ry + estimated scf accuracy < 0.00000114 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 6.47E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.996E-03 0.000E+00 + + total cpu time spent up to now is 15046.0 secs + + total energy = -474.31009946 Ry + Harris-Foulkes estimate = -474.31009957 Ry + estimated scf accuracy < 0.00000029 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.67E-10, avg # of iterations = 2.8 + + negative rho (up, down): 3.996E-03 0.000E+00 + + total cpu time spent up to now is 15062.6 secs + + total energy = -474.31009951 Ry + Harris-Foulkes estimate = -474.31009954 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.96E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.996E-03 0.000E+00 + + total cpu time spent up to now is 15079.0 secs + + total energy = -474.31009952 Ry + Harris-Foulkes estimate = -474.31009953 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.24E-11, avg # of iterations = 2.7 + + negative rho (up, down): 3.996E-03 0.000E+00 + + total cpu time spent up to now is 15095.3 secs + + total energy = -474.31009953 Ry + Harris-Foulkes estimate = -474.31009953 Ry + estimated scf accuracy < 3.2E-09 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.81E-12, avg # of iterations = 3.0 + + negative rho (up, down): 3.996E-03 0.000E+00 + + total cpu time spent up to now is 15112.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1896 -12.9747 -12.2021 -11.8867 -11.4842 -11.3878 -11.1939 -11.1679 + -11.0754 -10.9190 -10.8200 -10.6885 -10.6346 -10.5037 -10.2864 -10.2578 + -10.1633 -9.9325 -9.8329 -9.6383 -9.3550 -9.3165 -9.1265 -9.1198 + -8.2544 -8.0505 -7.9949 -7.9732 -7.8938 -7.8877 -7.8808 -7.8424 + -7.7621 -7.4626 -7.2037 -7.0941 -6.6249 -6.5867 -6.3095 -6.2742 + -6.2147 -6.0790 -5.8203 -5.3781 -5.2962 -5.1333 -5.0783 -5.0313 + -4.9960 -4.9151 -4.8254 -4.7534 -4.5626 -4.4610 -4.4174 -4.3456 + -4.3351 -4.2827 -4.2037 -4.1914 -4.1100 -3.9680 -3.9551 -3.9410 + -3.8490 -3.8015 -3.6890 -3.5496 -3.5232 -3.4457 -3.3698 -3.3554 + -3.1147 -3.0856 -3.0089 -2.8449 -2.7922 -2.7302 -2.5606 -2.4618 + -2.3775 -2.3250 -2.3009 -2.2901 -2.2596 -2.1235 -2.1119 -1.9749 + -1.5581 -1.5473 -0.6907 -0.6637 -0.5152 -0.5016 -0.1844 -0.0429 + 0.1335 0.2208 0.2590 0.3138 0.4701 0.5002 0.5206 0.7555 + 0.7613 0.7672 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0551 -12.8371 -12.0809 -12.0277 -11.7746 -11.7736 -11.3702 -11.1687 + -11.0962 -11.0299 -10.8145 -10.6525 -10.6110 -10.3336 -10.1494 -10.1452 + -9.8415 -9.8044 -9.7520 -9.7480 -9.6498 -9.5078 -9.4530 -8.5390 + -8.5090 -8.4586 -8.1552 -8.0736 -7.9436 -7.8112 -7.4458 -7.3075 + -7.2585 -7.2116 -7.1909 -6.6592 -6.5551 -6.5240 -5.8097 -5.8025 + -5.7948 -5.7911 -5.7304 -5.5440 -5.4454 -5.3987 -5.3161 -5.1829 + -5.1521 -5.1130 -5.0422 -4.9078 -4.7728 -4.7461 -4.6852 -4.4949 + -4.4022 -4.3915 -4.3652 -4.3520 -4.2083 -4.0715 -3.9559 -3.9371 + -3.8688 -3.7551 -3.6032 -3.5706 -3.5123 -3.5091 -3.5022 -3.4948 + -3.4156 -3.3596 -3.2868 -3.1989 -3.1789 -3.1124 -2.9347 -2.8307 + -2.7213 -2.6807 -2.4339 -2.3689 -2.2989 -2.2501 -1.9354 -1.8875 + -0.9921 -0.9495 -0.6698 -0.6201 -0.2087 -0.1497 -0.0125 0.0674 + 0.4025 0.4051 0.5288 0.7033 0.7103 0.8356 0.8558 0.9985 + 1.0287 1.0651 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6589 -12.6583 -12.4300 -12.4286 -11.7151 -11.7138 -11.4628 -11.4624 + -11.0520 -11.0519 -10.6678 -10.6670 -10.5426 -10.5403 -10.2297 -10.2296 + -9.8625 -9.8619 -9.6690 -9.6669 -9.4789 -9.4786 -9.1264 -9.1255 + -8.2429 -8.2419 -8.1640 -8.1635 -7.8570 -7.8560 -7.4564 -7.4562 + -6.6449 -6.6441 -6.5288 -6.5249 -6.3114 -6.3107 -5.8565 -5.8520 + -5.6901 -5.6900 -5.5198 -5.5187 -5.4476 -5.4450 -5.1511 -5.1510 + -5.0898 -5.0890 -4.9705 -4.9702 -4.9027 -4.9024 -4.8038 -4.8033 + -4.6427 -4.6421 -4.5524 -4.5514 -4.4167 -4.4153 -4.2452 -4.2430 + -4.1947 -4.1942 -3.8364 -3.8358 -3.8303 -3.8295 -3.5322 -3.5304 + -3.4074 -3.4065 -3.2984 -3.2974 -3.2244 -3.2228 -3.1049 -3.1031 + -3.0402 -3.0390 -2.3567 -2.3564 -1.9327 -1.9233 -1.9109 -1.9032 + -0.7171 -0.7165 -0.6664 -0.6637 0.0234 0.0300 0.3545 0.3556 + 0.4284 0.4318 0.4694 0.4719 1.0255 1.0285 1.1365 1.1392 + 1.1673 1.1690 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.1030 -13.0989 -11.9706 -11.9702 -11.5046 -11.5021 -11.2740 -11.2710 + -11.0695 -11.0678 -10.6894 -10.6880 -10.3137 -10.3112 -10.0621 -10.0613 + -10.0605 -10.0566 -9.9692 -9.9687 -9.8059 -9.8043 -8.4871 -8.4859 + -8.3156 -8.3119 -8.0833 -8.0810 -7.8624 -7.8596 -7.8437 -7.8429 + -7.7447 -7.7435 -7.1412 -7.1396 -6.5729 -6.5710 -6.2960 -6.2951 + -6.1629 -6.1616 -5.7203 -5.7178 -5.1059 -5.1038 -5.0655 -5.0629 + -4.9095 -4.9063 -4.7659 -4.7647 -4.5970 -4.5961 -4.3238 -4.3204 + -4.2975 -4.2969 -4.0965 -4.0942 -3.9743 -3.9731 -3.7894 -3.7877 + -3.7158 -3.7139 -3.6407 -3.6396 -3.4557 -3.4551 -3.3804 -3.3785 + -3.2416 -3.2393 -3.2217 -3.2206 -2.7817 -2.7801 -2.7797 -2.7759 + -2.3444 -2.3409 -2.3389 -2.3364 -2.0975 -2.0934 -2.0822 -2.0804 + -1.5395 -1.5380 -0.6754 -0.6714 -0.3293 -0.3267 0.0212 0.0248 + 0.3068 0.3093 0.4881 0.4924 0.5270 0.5288 0.6189 0.6219 + 0.8098 0.8108 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9675 -12.9634 -11.9341 -11.9306 -11.8469 -11.8462 -11.3895 -11.3870 + -11.0343 -11.0334 -10.6215 -10.6188 -10.5625 -10.5612 -9.9943 -9.9934 + -9.9477 -9.9471 -9.7292 -9.7259 -9.6864 -9.6856 -9.0286 -9.0266 + -8.3628 -8.3607 -8.0641 -8.0639 -7.8290 -7.8281 -7.5278 -7.5249 + -7.2608 -7.2601 -6.9094 -6.9075 -6.5221 -6.5212 -5.8638 -5.8632 + -5.7378 -5.7355 -5.7223 -5.7221 -5.4338 -5.4325 -5.2591 -5.2568 + -5.0228 -5.0212 -4.9067 -4.9036 -4.8560 -4.8547 -4.4343 -4.4337 + -4.3708 -4.3702 -4.3013 -4.3010 -3.9925 -3.9922 -3.9081 -3.9078 + -3.8405 -3.8382 -3.7070 -3.7067 -3.5967 -3.5951 -3.5125 -3.5108 + -3.3427 -3.3415 -3.2169 -3.2155 -3.1687 -3.1669 -3.0010 -3.0007 + -2.7651 -2.7632 -2.6772 -2.6749 -2.2529 -2.2515 -1.8914 -1.8897 + -0.9579 -0.9576 -0.6391 -0.6355 -0.0115 -0.0096 0.3397 0.3410 + 0.5354 0.5395 0.7241 0.7293 0.8004 0.8027 0.8903 0.8920 + 1.1803 1.1829 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5694 -12.5691 -12.5631 -12.5610 -11.5139 -11.5128 -11.4867 -11.4864 + -11.0835 -11.0816 -11.0359 -11.0329 -10.2785 -10.2778 -10.2583 -10.2575 + -9.6315 -9.6312 -9.5892 -9.5886 -9.5115 -9.5099 -9.4385 -9.4378 + -8.1932 -8.1928 -8.1619 -8.1616 -7.7358 -7.7356 -7.5398 -7.5385 + -6.6926 -6.6894 -6.6267 -6.6254 -6.1706 -6.1684 -6.0377 -6.0356 + -5.6300 -5.6298 -5.4956 -5.4952 -5.4307 -5.4284 -5.2746 -5.2733 + -5.1340 -5.1338 -4.8103 -4.8098 -4.7656 -4.7638 -4.7036 -4.7033 + -4.5487 -4.5481 -4.5343 -4.5336 -4.4158 -4.4153 -4.3476 -4.3467 + -4.0908 -4.0882 -4.0224 -4.0197 -3.7481 -3.7448 -3.5977 -3.5964 + -3.4619 -3.4616 -3.2419 -3.2413 -3.2227 -3.2202 -3.1552 -3.1548 + -3.0018 -2.9987 -2.7407 -2.7402 -1.9175 -1.9087 -1.8969 -1.8887 + -0.7148 -0.7144 -0.6615 -0.6606 0.4963 0.4999 0.5253 0.5258 + 0.6598 0.6625 0.7200 0.7219 1.0055 1.0084 1.0756 1.0778 + 1.1172 1.1216 + + the Fermi energy is -1.7140 ev + +! total energy = -474.31009953 Ry + Harris-Foulkes estimate = -474.31009953 Ry + estimated scf accuracy < 3.4E-10 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2989.90850126 Ry + hartree contribution = 1526.68931909 Ry + xc contribution = -255.81166465 Ry + ewald contribution = 1244.72075484 Ry + smearing contrib. (-TS) = -0.00000755 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 3.996E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00207248 -0.02330232 0.00797758 + atom 2 type 2 force = -0.00207245 0.02330233 0.00797758 + atom 3 type 2 force = 0.00174202 -0.02367966 0.00843665 + atom 4 type 2 force = 0.00174201 0.02367965 0.00843664 + atom 5 type 2 force = 0.00195063 -0.02330991 0.00800401 + atom 6 type 2 force = 0.00195059 0.02330992 0.00800402 + atom 7 type 2 force = -0.00205568 -0.02330695 0.00798811 + atom 8 type 2 force = -0.00205570 0.02330695 0.00798811 + atom 9 type 2 force = 0.00173940 -0.02368790 0.00844957 + atom 10 type 2 force = 0.00173940 0.02368791 0.00844958 + atom 11 type 2 force = -0.00182775 -0.02369218 0.00844173 + atom 12 type 2 force = -0.00182775 0.02369217 0.00844174 + atom 13 type 2 force = -0.00180811 -0.02368817 0.00843484 + atom 14 type 2 force = -0.00180813 0.02368817 0.00843485 + atom 15 type 2 force = 0.00193938 -0.02329933 0.00797867 + atom 16 type 2 force = 0.00193940 0.02329932 0.00797867 + atom 17 type 1 force = 0.00524763 -0.00000004 -0.00355837 + atom 18 type 1 force = -0.00548943 0.00000005 -0.00150708 + atom 19 type 1 force = 0.00589925 0.00000001 -0.00154361 + atom 20 type 1 force = -0.00478478 -0.00000007 -0.00348509 + atom 21 type 1 force = 0.00585686 -0.00000000 -0.00150138 + atom 22 type 1 force = -0.00475643 0.00000001 -0.00351629 + atom 23 type 1 force = 0.00523838 -0.00000001 -0.00352137 + atom 24 type 1 force = -0.00550923 -0.00000006 -0.00150749 + atom 25 type 1 force = -0.00647436 0.00000012 -0.03750984 + atom 26 type 1 force = -0.00040972 -0.00000007 0.01414364 + atom 27 type 1 force = 0.00548830 0.00000002 -0.03687389 + atom 28 type 1 force = -0.00041699 -0.00000008 0.00569244 + atom 29 type 1 force = 0.00574923 0.00000005 -0.03662937 + atom 30 type 1 force = -0.00068395 -0.00000005 0.00571341 + atom 31 type 1 force = -0.00636665 -0.00000012 -0.03676160 + atom 32 type 1 force = -0.00045945 -0.00000009 0.01401050 + atom 33 type 1 force = 0.00040549 -0.00002650 -0.00026385 + atom 34 type 1 force = -0.00009523 0.00011516 -0.00011391 + atom 35 type 1 force = -0.00005271 -0.00033128 -0.00023855 + atom 36 type 1 force = -0.00005275 0.00033138 -0.00023861 + atom 37 type 1 force = 0.00018166 -0.00023736 -0.00053747 + atom 38 type 1 force = 0.00018160 0.00023737 -0.00053753 + atom 39 type 1 force = -0.00009520 -0.00011532 -0.00011394 + atom 40 type 1 force = 0.00040539 0.00002659 -0.00026391 + atom 41 type 1 force = -0.00052026 -0.00069301 -0.00011814 + atom 42 type 1 force = 0.00011582 -0.00078620 0.00015979 + atom 43 type 1 force = 0.00025647 -0.00056679 -0.00009775 + atom 44 type 1 force = 0.00025638 0.00056678 -0.00009770 + atom 45 type 1 force = 0.00047565 0.00068852 -0.00007143 + atom 46 type 1 force = 0.00047563 -0.00068844 -0.00007136 + atom 47 type 1 force = 0.00011579 0.00078632 0.00015981 + atom 48 type 1 force = -0.00052020 0.00069295 -0.00011815 + atom 49 type 1 force = 0.00049039 0.00000014 -0.00042194 + atom 50 type 1 force = 0.00103949 0.00000007 -0.00004271 + atom 51 type 1 force = -0.00015662 0.00000008 0.00018993 + atom 52 type 1 force = -0.00028899 -0.00000001 0.00014500 + atom 53 type 1 force = -0.00057951 0.00000001 -0.00009871 + atom 54 type 1 force = -0.00036578 0.00000001 0.00000369 + atom 55 type 1 force = 0.00085336 -0.00000012 0.00007225 + atom 56 type 1 force = 0.00013065 -0.00000005 -0.00035176 + + Total force = 0.003115 Total SCF correction = 0.000022 + + number of scf cycles = 62 + number of bfgs steps = 60 + + energy old = -474.3100788105 Ry + energy new = -474.3100995263 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0084312232 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624681391 0.374980429 0.172692749 +Si 0.124558624 0.124984325 0.172605516 +Si 0.374702517 0.125687286 0.181655242 +Si 0.374702532 0.374312679 0.181655232 +Si 0.874630669 0.124346069 0.181599705 +Si 0.874630689 0.375653900 0.181599684 +Si 0.124558660 0.375015680 0.172605481 +Si 0.624681375 0.125019567 0.172692788 +Si 0.744966060 0.382636503 0.268082781 +Si 0.244793336 0.132618824 0.267974155 +Si 0.504377930 0.132632326 0.268109979 +Si 0.504377965 0.367367825 0.268109906 +Si 0.004242032 0.117248725 0.268028402 +Si 0.004242093 0.382750853 0.268028304 +Si 0.244793369 0.367380877 0.267974147 +Si 0.744966039 0.117363591 0.268082812 +Si 0.040745959 -0.000000247 0.363613939 +Si 0.185755228 -0.000000182 0.313494053 +Si 0.063129012 0.249999766 0.313176259 +Si 0.207982852 0.249999864 0.363174590 +Si 0.563419096 0.000000080 0.313464112 +Si 0.708400985 0.000000030 0.363411035 +Si 0.540954552 0.250000111 0.363428670 +Si 0.686009619 0.250000067 0.313597726 + + + + Writing output data file si.save + Check: negative starting charge= -0.004469 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004472 + + negative rho (up, down): 3.996E-03 0.000E+00 + + total cpu time spent up to now is 15118.7 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.8 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 3.71E-09, avg # of iterations = 4.5 + + negative rho (up, down): 3.997E-03 0.000E+00 + + total cpu time spent up to now is 15157.8 secs + + total energy = -474.31011699 Ry + Harris-Foulkes estimate = -474.31012089 Ry + estimated scf accuracy < 0.00000871 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.95E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.997E-03 0.000E+00 + + total cpu time spent up to now is 15176.6 secs + + total energy = -474.31011576 Ry + Harris-Foulkes estimate = -474.31012198 Ry + estimated scf accuracy < 0.00001390 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.95E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.998E-03 0.000E+00 + + total cpu time spent up to now is 15194.5 secs + + total energy = -474.31011839 Ry + Harris-Foulkes estimate = -474.31011993 Ry + estimated scf accuracy < 0.00000397 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.26E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.998E-03 0.000E+00 + + total cpu time spent up to now is 15211.9 secs + + total energy = -474.31011879 Ry + Harris-Foulkes estimate = -474.31011982 Ry + estimated scf accuracy < 0.00000347 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.97E-09, avg # of iterations = 2.2 + + negative rho (up, down): 3.998E-03 0.000E+00 + + total cpu time spent up to now is 15227.4 secs + + total energy = -474.31011923 Ry + Harris-Foulkes estimate = -474.31011941 Ry + estimated scf accuracy < 0.00000050 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.86E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.998E-03 0.000E+00 + + total cpu time spent up to now is 15244.8 secs + + total energy = -474.31011932 Ry + Harris-Foulkes estimate = -474.31011936 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 7.52E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.998E-03 0.000E+00 + + total cpu time spent up to now is 15260.9 secs + + total energy = -474.31011934 Ry + Harris-Foulkes estimate = -474.31011935 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.19E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.998E-03 0.000E+00 + + total cpu time spent up to now is 15278.5 secs + + total energy = -474.31011934 Ry + Harris-Foulkes estimate = -474.31011935 Ry + estimated scf accuracy < 7.7E-09 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.35E-12, avg # of iterations = 2.8 + + negative rho (up, down): 3.998E-03 0.000E+00 + + total cpu time spent up to now is 15294.7 secs + + total energy = -474.31011934 Ry + Harris-Foulkes estimate = -474.31011935 Ry + estimated scf accuracy < 1.7E-09 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.90E-13, avg # of iterations = 3.0 + + negative rho (up, down): 3.998E-03 0.000E+00 + + total cpu time spent up to now is 15311.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1907 -12.9754 -12.2048 -11.8879 -11.4844 -11.3888 -11.1944 -11.1691 + -11.0755 -10.9213 -10.8229 -10.6891 -10.6357 -10.5069 -10.2879 -10.2586 + -10.1639 -9.9326 -9.8325 -9.6401 -9.3554 -9.3183 -9.1295 -9.1204 + -8.2555 -8.0499 -7.9958 -7.9754 -7.8942 -7.8879 -7.8816 -7.8429 + -7.7656 -7.4636 -7.2049 -7.0953 -6.6249 -6.5891 -6.3099 -6.2747 + -6.2151 -6.0794 -5.8193 -5.3803 -5.2951 -5.1345 -5.0798 -5.0334 + -4.9964 -4.9155 -4.8264 -4.7545 -4.5649 -4.4608 -4.4182 -4.3461 + -4.3344 -4.2845 -4.2049 -4.1923 -4.1100 -3.9668 -3.9556 -3.9427 + -3.8474 -3.8006 -3.6892 -3.5513 -3.5266 -3.4469 -3.3704 -3.3589 + -3.1162 -3.0859 -3.0107 -2.8479 -2.7925 -2.7322 -2.5610 -2.4616 + -2.3752 -2.3242 -2.3061 -2.2909 -2.2608 -2.1201 -2.1085 -1.9792 + -1.5600 -1.5483 -0.6887 -0.6626 -0.5156 -0.5026 -0.1865 -0.0429 + 0.1335 0.2237 0.2579 0.3122 0.4702 0.4993 0.5208 0.7541 + 0.7605 0.7679 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0562 -12.8378 -12.0836 -12.0286 -11.7754 -11.7745 -11.3704 -11.1710 + -11.0970 -11.0311 -10.8164 -10.6526 -10.6141 -10.3356 -10.1500 -10.1471 + -9.8416 -9.8047 -9.7522 -9.7480 -9.6515 -9.5099 -9.4546 -8.5413 + -8.5094 -8.4587 -8.1564 -8.0748 -7.9456 -7.8113 -7.4459 -7.3082 + -7.2586 -7.2129 -7.1920 -6.6615 -6.5550 -6.5266 -5.8105 -5.8028 + -5.7942 -5.7916 -5.7303 -5.5460 -5.4449 -5.3996 -5.3183 -5.1837 + -5.1518 -5.1145 -5.0435 -4.9083 -4.7738 -4.7465 -4.6864 -4.4955 + -4.4033 -4.3910 -4.3657 -4.3527 -4.2098 -4.0729 -3.9582 -3.9380 + -3.8696 -3.7555 -3.6032 -3.5731 -3.5141 -3.5092 -3.5020 -3.4953 + -3.4185 -3.3601 -3.2888 -3.1989 -3.1800 -3.1129 -2.9384 -2.8320 + -2.7236 -2.6843 -2.4336 -2.3697 -2.2966 -2.2492 -1.9321 -1.8839 + -0.9927 -0.9511 -0.6687 -0.6179 -0.2097 -0.1503 -0.0128 0.0656 + 0.4022 0.4059 0.5282 0.7048 0.7086 0.8351 0.8542 0.9992 + 1.0291 1.0655 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6600 -12.6594 -12.4302 -12.4298 -11.7174 -11.7166 -11.4641 -11.4632 + -11.0526 -11.0518 -10.6686 -10.6686 -10.5442 -10.5426 -10.2324 -10.2323 + -9.8631 -9.8625 -9.6683 -9.6678 -9.4787 -9.4786 -9.1285 -9.1280 + -8.2429 -8.2428 -8.1653 -8.1644 -7.8569 -7.8565 -7.4583 -7.4581 + -6.6452 -6.6450 -6.5286 -6.5258 -6.3125 -6.3122 -5.8554 -5.8523 + -5.6908 -5.6905 -5.5210 -5.5204 -5.4482 -5.4467 -5.1515 -5.1514 + -5.0907 -5.0900 -4.9720 -4.9713 -4.9029 -4.9029 -4.8064 -4.8058 + -4.6427 -4.6423 -4.5532 -4.5526 -4.4185 -4.4168 -4.2466 -4.2449 + -4.1951 -4.1950 -3.8381 -3.8372 -3.8317 -3.8302 -3.5326 -3.5316 + -3.4085 -3.4078 -3.2986 -3.2984 -3.2251 -3.2248 -3.1055 -3.1052 + -3.0421 -3.0418 -2.3575 -2.3569 -1.9271 -1.9212 -1.9071 -1.9019 + -0.7177 -0.7170 -0.6656 -0.6633 0.0246 0.0292 0.3532 0.3539 + 0.4282 0.4298 0.4687 0.4701 1.0252 1.0274 1.1381 1.1395 + 1.1670 1.1680 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.1029 -13.1010 -11.9728 -11.9720 -11.5051 -11.5033 -11.2741 -11.2726 + -11.0698 -11.0686 -10.6917 -10.6904 -10.3138 -10.3133 -10.0626 -10.0624 + -10.0624 -10.0594 -9.9699 -9.9693 -9.8059 -9.8051 -8.4877 -8.4864 + -8.3171 -8.3152 -8.0836 -8.0820 -7.8627 -7.8607 -7.8446 -7.8439 + -7.7461 -7.7447 -7.1418 -7.1410 -6.5733 -6.5721 -6.2965 -6.2955 + -6.1632 -6.1621 -5.7214 -5.7194 -5.1078 -5.1053 -5.0641 -5.0623 + -4.9088 -4.9065 -4.7669 -4.7659 -4.5982 -4.5973 -4.3248 -4.3232 + -4.2988 -4.2982 -4.0978 -4.0956 -3.9737 -3.9723 -3.7885 -3.7873 + -3.7169 -3.7154 -3.6407 -3.6398 -3.4582 -3.4576 -3.3805 -3.3797 + -3.2425 -3.2409 -3.2226 -3.2215 -2.7847 -2.7826 -2.7797 -2.7767 + -2.3418 -2.3399 -2.3396 -2.3378 -2.0933 -2.0910 -2.0863 -2.0847 + -1.5406 -1.5402 -0.6732 -0.6705 -0.3304 -0.3286 0.0236 0.0258 + 0.3064 0.3077 0.4880 0.4908 0.5265 0.5286 0.6189 0.6203 + 0.8107 0.8115 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9674 -12.9655 -11.9342 -11.9325 -11.8487 -11.8481 -11.3900 -11.3881 + -11.0350 -11.0348 -10.6232 -10.6205 -10.5642 -10.5631 -9.9949 -9.9946 + -9.9488 -9.9485 -9.7282 -9.7268 -9.6875 -9.6871 -9.0297 -9.0287 + -8.3632 -8.3617 -8.0659 -8.0650 -7.8304 -7.8294 -7.5271 -7.5256 + -7.2614 -7.2607 -6.9106 -6.9091 -6.5231 -6.5224 -5.8644 -5.8637 + -5.7389 -5.7369 -5.7227 -5.7225 -5.4352 -5.4344 -5.2573 -5.2561 + -5.0239 -5.0225 -4.9070 -4.9055 -4.8565 -4.8555 -4.4354 -4.4346 + -4.3715 -4.3706 -4.3023 -4.3019 -3.9945 -3.9937 -3.9091 -3.9090 + -3.8409 -3.8392 -3.7093 -3.7084 -3.5980 -3.5965 -3.5123 -3.5110 + -3.3425 -3.3419 -3.2192 -3.2180 -3.1691 -3.1673 -3.0019 -3.0013 + -2.7682 -2.7666 -2.6778 -2.6758 -2.2510 -2.2505 -1.8875 -1.8866 + -0.9593 -0.9589 -0.6370 -0.6346 -0.0128 -0.0111 0.3408 0.3414 + 0.5356 0.5386 0.7246 0.7280 0.8004 0.8024 0.8899 0.8915 + 1.1812 1.1834 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5707 -12.5692 -12.5635 -12.5631 -11.5159 -11.5154 -11.4884 -11.4871 + -11.0836 -11.0826 -11.0372 -11.0345 -10.2792 -10.2791 -10.2601 -10.2598 + -9.6320 -9.6314 -9.5895 -9.5893 -9.5119 -9.5113 -9.4404 -9.4399 + -8.1937 -8.1933 -8.1629 -8.1624 -7.7365 -7.7361 -7.5409 -7.5406 + -6.6924 -6.6900 -6.6277 -6.6271 -6.1707 -6.1691 -6.0379 -6.0364 + -5.6306 -5.6299 -5.4966 -5.4961 -5.4315 -5.4297 -5.2755 -5.2751 + -5.1343 -5.1342 -4.8112 -4.8106 -4.7660 -4.7648 -4.7050 -4.7049 + -4.5507 -4.5493 -4.5368 -4.5350 -4.4168 -4.4158 -4.3480 -4.3479 + -4.0911 -4.0894 -4.0228 -4.0206 -3.7487 -3.7460 -3.6000 -3.5997 + -3.4633 -3.4629 -3.2428 -3.2427 -3.2247 -3.2230 -3.1551 -3.1543 + -3.0010 -2.9994 -2.7427 -2.7416 -1.9124 -1.9070 -1.8926 -1.8869 + -0.7154 -0.7140 -0.6619 -0.6604 0.4965 0.4991 0.5245 0.5246 + 0.6597 0.6609 0.7187 0.7200 1.0057 1.0083 1.0753 1.0778 + 1.1186 1.1210 + + the Fermi energy is -1.7131 ev + +! total energy = -474.31011935 Ry + Harris-Foulkes estimate = -474.31011935 Ry + estimated scf accuracy < 1.4E-10 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2990.34960408 Ry + hartree contribution = 1526.90700291 Ry + xc contribution = -255.81569365 Ry + ewald contribution = 1244.94818450 Ry + smearing contrib. (-TS) = -0.00000903 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 3.998E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00208372 -0.02330291 0.00797777 + atom 2 type 2 force = -0.00208368 0.02330292 0.00797778 + atom 3 type 2 force = 0.00175039 -0.02368349 0.00844187 + atom 4 type 2 force = 0.00175038 0.02368348 0.00844187 + atom 5 type 2 force = 0.00196793 -0.02330863 0.00800034 + atom 6 type 2 force = 0.00196790 0.02330864 0.00800034 + atom 7 type 2 force = -0.00205621 -0.02330715 0.00798753 + atom 8 type 2 force = -0.00205623 0.02330715 0.00798754 + atom 9 type 2 force = 0.00174153 -0.02368836 0.00844897 + atom 10 type 2 force = 0.00174154 0.02368837 0.00844897 + atom 11 type 2 force = -0.00183026 -0.02369352 0.00844402 + atom 12 type 2 force = -0.00183026 0.02369351 0.00844402 + atom 13 type 2 force = -0.00181234 -0.02369002 0.00843736 + atom 14 type 2 force = -0.00181235 0.02369003 0.00843737 + atom 15 type 2 force = 0.00196239 -0.02329977 0.00797856 + atom 16 type 2 force = 0.00196241 0.02329977 0.00797857 + atom 17 type 1 force = 0.00529209 -0.00000003 -0.00356197 + atom 18 type 1 force = -0.00553305 0.00000004 -0.00149023 + atom 19 type 1 force = 0.00591645 0.00000001 -0.00154598 + atom 20 type 1 force = -0.00483994 -0.00000005 -0.00348497 + atom 21 type 1 force = 0.00588188 -0.00000002 -0.00149549 + atom 22 type 1 force = -0.00483148 0.00000000 -0.00353242 + atom 23 type 1 force = 0.00524263 -0.00000001 -0.00351932 + atom 24 type 1 force = -0.00552436 -0.00000005 -0.00152297 + atom 25 type 1 force = -0.00652556 0.00000013 -0.03723226 + atom 26 type 1 force = -0.00037301 -0.00000008 0.01408672 + atom 27 type 1 force = 0.00562296 0.00000000 -0.03688292 + atom 28 type 1 force = -0.00038207 -0.00000010 0.00558123 + atom 29 type 1 force = 0.00582854 0.00000004 -0.03655691 + atom 30 type 1 force = -0.00063205 -0.00000005 0.00540463 + atom 31 type 1 force = -0.00640810 -0.00000010 -0.03673015 + atom 32 type 1 force = -0.00047590 -0.00000007 0.01380318 + atom 33 type 1 force = 0.00014396 0.00009523 -0.00034581 + atom 34 type 1 force = 0.00007206 -0.00006034 -0.00009596 + atom 35 type 1 force = -0.00009932 -0.00027510 -0.00024434 + atom 36 type 1 force = -0.00009936 0.00027524 -0.00024439 + atom 37 type 1 force = 0.00024099 -0.00007903 -0.00026735 + atom 38 type 1 force = 0.00024096 0.00007904 -0.00026738 + atom 39 type 1 force = 0.00007206 0.00006020 -0.00009595 + atom 40 type 1 force = 0.00014390 -0.00009517 -0.00034588 + atom 41 type 1 force = -0.00048878 -0.00042052 -0.00018229 + atom 42 type 1 force = -0.00005134 -0.00044467 -0.00004228 + atom 43 type 1 force = 0.00037604 -0.00030990 -0.00029582 + atom 44 type 1 force = 0.00037600 0.00030988 -0.00029577 + atom 45 type 1 force = 0.00052251 0.00040416 -0.00021806 + atom 46 type 1 force = 0.00052245 -0.00040408 -0.00021803 + atom 47 type 1 force = -0.00005134 0.00044476 -0.00004229 + atom 48 type 1 force = -0.00048876 0.00042047 -0.00018228 + atom 49 type 1 force = 0.00045271 0.00000015 -0.00008317 + atom 50 type 1 force = 0.00052491 0.00000009 -0.00001296 + atom 51 type 1 force = -0.00017094 0.00000006 0.00013845 + atom 52 type 1 force = -0.00003797 -0.00000001 0.00024672 + atom 53 type 1 force = -0.00019805 0.00000001 0.00000520 + atom 54 type 1 force = -0.00029953 0.00000002 0.00021507 + atom 55 type 1 force = 0.00046224 -0.00000011 0.00031068 + atom 56 type 1 force = 0.00029615 -0.00000007 -0.00018918 + + Total force = 0.002241 Total SCF correction = 0.000014 + + number of scf cycles = 63 + number of bfgs steps = 61 + + energy old = -474.3100995263 Ry + energy new = -474.3101193451 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0065880749 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624718968 0.374978970 0.172669261 +Si 0.124567620 0.125001833 0.172595439 +Si 0.374702957 0.125684283 0.181623202 +Si 0.374702967 0.374315687 0.181623186 +Si 0.874652824 0.124324536 0.181541252 +Si 0.874652838 0.375675436 0.181541228 +Si 0.124567649 0.374998162 0.172595398 +Si 0.624718955 0.125021031 0.172669300 +Si 0.744980054 0.382623254 0.268039671 +Si 0.244831384 0.132622082 0.267972694 +Si 0.504381536 0.132621600 0.268072888 +Si 0.504381560 0.367378535 0.268072820 +Si 0.004261050 0.117304613 0.267999396 +Si 0.004261105 0.382695001 0.267999306 +Si 0.244831409 0.367377644 0.267972680 +Si 0.744980043 0.117376833 0.268039708 +Si 0.040910762 -0.000000225 0.363460230 +Si 0.185912290 -0.000000170 0.313377013 +Si 0.063114865 0.249999788 0.313182025 +Si 0.207947125 0.249999875 0.363230803 +Si 0.563321624 0.000000070 0.313372269 +Si 0.708292833 0.000000026 0.363344560 +Si 0.541136095 0.250000096 0.363358221 +Si 0.686098807 0.250000061 0.313462590 + + + + Writing output data file si.save + Check: negative starting charge= -0.004472 + NEW-OLD atomic charge density approx. for the potential + + Check: negative/imaginary core charge= -0.000002 0.000000 + Check: negative starting charge= -0.004473 + + negative rho (up, down): 3.999E-03 0.000E+00 + + total cpu time spent up to now is 15317.5 secs + + per-process dynamical memory: 264.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.68E-09, avg # of iterations = 4.5 + + negative rho (up, down): 3.999E-03 0.000E+00 + + total cpu time spent up to now is 15356.2 secs + + total energy = -474.31012692 Ry + Harris-Foulkes estimate = -474.31013062 Ry + estimated scf accuracy < 0.00000737 Ry + + iteration # 2 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.19E-09, avg # of iterations = 3.0 + + negative rho (up, down): 4.000E-03 0.000E+00 + + total cpu time spent up to now is 15375.1 secs + + total energy = -474.31012553 Ry + Harris-Foulkes estimate = -474.31013235 Ry + estimated scf accuracy < 0.00001666 Ry + + iteration # 3 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.19E-09, avg # of iterations = 3.0 + + negative rho (up, down): 4.000E-03 0.000E+00 + + total cpu time spent up to now is 15393.3 secs + + total energy = -474.31012838 Ry + Harris-Foulkes estimate = -474.31012983 Ry + estimated scf accuracy < 0.00000396 Ry + + iteration # 4 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.25E-09, avg # of iterations = 3.0 + + negative rho (up, down): 4.000E-03 0.000E+00 + + total cpu time spent up to now is 15410.1 secs + + total energy = -474.31012885 Ry + Harris-Foulkes estimate = -474.31012973 Ry + estimated scf accuracy < 0.00000296 Ry + + iteration # 5 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.68E-09, avg # of iterations = 2.2 + + negative rho (up, down): 4.000E-03 0.000E+00 + + total cpu time spent up to now is 15425.6 secs + + total energy = -474.31012924 Ry + Harris-Foulkes estimate = -474.31012935 Ry + estimated scf accuracy < 0.00000026 Ry + + iteration # 6 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 1.47E-10, avg # of iterations = 3.0 + + negative rho (up, down): 4.000E-03 0.000E+00 + + total cpu time spent up to now is 15443.8 secs + + total energy = -474.31012930 Ry + Harris-Foulkes estimate = -474.31012933 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 7 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 4.42E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.000E-03 0.000E+00 + + total cpu time spent up to now is 15460.3 secs + + total energy = -474.31012931 Ry + Harris-Foulkes estimate = -474.31012932 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 8 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 8.18E-12, avg # of iterations = 3.0 + + negative rho (up, down): 4.000E-03 0.000E+00 + + total cpu time spent up to now is 15478.0 secs + + total energy = -474.31012931 Ry + Harris-Foulkes estimate = -474.31012931 Ry + estimated scf accuracy < 3.8E-09 Ry + + iteration # 9 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 2.14E-12, avg # of iterations = 2.3 + + negative rho (up, down): 4.000E-03 0.000E+00 + + total cpu time spent up to now is 15494.1 secs + + total energy = -474.31012931 Ry + Harris-Foulkes estimate = -474.31012931 Ry + estimated scf accuracy < 1.6E-09 Ry + + iteration # 10 ecut= 30.00 Ry beta=0.70 + Davidson diagonalization with overlap + ethr = 9.00E-13, avg # of iterations = 2.3 + + negative rho (up, down): 4.000E-03 0.000E+00 + + total cpu time spent up to now is 15509.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 52087 PWs) bands (ev): + + -13.1923 -12.9770 -12.2065 -11.8889 -11.4849 -11.3901 -11.1952 -11.1703 + -11.0769 -10.9223 -10.8256 -10.6892 -10.6366 -10.5083 -10.2887 -10.2593 + -10.1640 -9.9329 -9.8327 -9.6411 -9.3557 -9.3197 -9.1312 -9.1216 + -8.2557 -8.0504 -7.9964 -7.9763 -7.8949 -7.8888 -7.8827 -7.8433 + -7.7680 -7.4635 -7.2049 -7.0962 -6.6251 -6.5907 -6.3102 -6.2751 + -6.2153 -6.0797 -5.8195 -5.3811 -5.2945 -5.1350 -5.0806 -5.0343 + -4.9968 -4.9161 -4.8270 -4.7553 -4.5663 -4.4608 -4.4189 -4.3466 + -4.3340 -4.2857 -4.2061 -4.1934 -4.1099 -3.9665 -3.9557 -3.9429 + -3.8466 -3.8000 -3.6890 -3.5527 -3.5287 -3.4481 -3.3710 -3.3605 + -3.1162 -3.0862 -3.0108 -2.8498 -2.7931 -2.7345 -2.5616 -2.4613 + -2.3742 -2.3243 -2.3094 -2.2923 -2.2623 -2.1190 -2.1072 -1.9820 + -1.5623 -1.5499 -0.6874 -0.6615 -0.5162 -0.5030 -0.1877 -0.0427 + 0.1332 0.2249 0.2578 0.3115 0.4711 0.4999 0.5216 0.7541 + 0.7596 0.7679 + + k = 0.0000 0.5000 0.0000 ( 52005 PWs) bands (ev): + + -13.0577 -12.8393 -12.0855 -12.0298 -11.7764 -11.7761 -11.3709 -11.1724 + -11.0978 -11.0324 -10.8171 -10.6530 -10.6158 -10.3363 -10.1503 -10.1485 + -9.8418 -9.8055 -9.7529 -9.7479 -9.6528 -9.5112 -9.4555 -8.5426 + -8.5104 -8.4594 -8.1573 -8.0749 -7.9466 -7.8119 -7.4466 -7.3089 + -7.2593 -7.2133 -7.1915 -6.6628 -6.5551 -6.5284 -5.8109 -5.8031 + -5.7943 -5.7919 -5.7304 -5.5469 -5.4450 -5.3999 -5.3196 -5.1845 + -5.1525 -5.1157 -5.0448 -4.9090 -4.7749 -4.7474 -4.6871 -4.4958 + -4.4038 -4.3914 -4.3662 -4.3532 -4.2104 -4.0732 -3.9596 -3.9383 + -3.8698 -3.7559 -3.6030 -3.5750 -3.5146 -3.5095 -3.5019 -3.4953 + -3.4203 -3.3605 -3.2900 -3.1994 -3.1800 -3.1136 -2.9408 -2.8332 + -2.7247 -2.6866 -2.4332 -2.3703 -2.2957 -2.2495 -1.9311 -1.8827 + -0.9934 -0.9526 -0.6677 -0.6166 -0.2104 -0.1505 -0.0122 0.0647 + 0.4029 0.4059 0.5277 0.7053 0.7086 0.8349 0.8542 1.0004 + 1.0288 1.0659 + + k = 0.0000-1.0000 0.0000 ( 51922 PWs) bands (ev): + + -12.6616 -12.6608 -12.4320 -12.4310 -11.7186 -11.7186 -11.4649 -11.4641 + -11.0532 -11.0521 -10.6698 -10.6697 -10.5447 -10.5438 -10.2339 -10.2336 + -9.8632 -9.8630 -9.6687 -9.6680 -9.4795 -9.4788 -9.1297 -9.1296 + -8.2441 -8.2433 -8.1663 -8.1653 -7.8568 -7.8568 -7.4591 -7.4590 + -6.6449 -6.6447 -6.5286 -6.5270 -6.3136 -6.3134 -5.8548 -5.8527 + -5.6913 -5.6911 -5.5219 -5.5217 -5.4487 -5.4482 -5.1523 -5.1522 + -5.0912 -5.0906 -4.9731 -4.9723 -4.9036 -4.9034 -4.8083 -4.8076 + -4.6429 -4.6429 -4.5538 -4.5534 -4.4199 -4.4181 -4.2473 -4.2462 + -4.1955 -4.1954 -3.8386 -3.8376 -3.8320 -3.8304 -3.5329 -3.5322 + -3.4089 -3.4081 -3.2991 -3.2984 -3.2257 -3.2255 -3.1067 -3.1056 + -3.0430 -3.0423 -2.3579 -2.3572 -1.9248 -1.9207 -1.9059 -1.9025 + -0.7176 -0.7174 -0.6643 -0.6636 0.0260 0.0291 0.3529 0.3532 + 0.4289 0.4290 0.4685 0.4686 1.0257 1.0272 1.1387 1.1396 + 1.1677 1.1677 + + k =-0.5000 0.0000 0.0000 ( 51914 PWs) bands (ev): + + -13.1042 -13.1028 -11.9744 -11.9734 -11.5057 -11.5042 -11.2755 -11.2739 + -11.0705 -11.0696 -10.6930 -10.6920 -10.3143 -10.3142 -10.0635 -10.0632 + -10.0627 -10.0614 -9.9706 -9.9699 -9.8061 -9.8056 -8.4886 -8.4872 + -8.3184 -8.3174 -8.0836 -8.0826 -7.8630 -7.8619 -7.8460 -7.8450 + -7.7460 -7.7449 -7.1423 -7.1416 -6.5737 -6.5729 -6.2968 -6.2957 + -6.1635 -6.1624 -5.7220 -5.7204 -5.1083 -5.1061 -5.0640 -5.0623 + -4.9084 -4.9069 -4.7675 -4.7665 -4.5988 -4.5981 -4.3268 -4.3257 + -4.2991 -4.2986 -4.0977 -4.0960 -3.9736 -3.9724 -3.7879 -3.7869 + -3.7169 -3.7160 -3.6410 -3.6400 -3.4595 -3.4588 -3.3814 -3.3808 + -3.2429 -3.2417 -3.2234 -3.2222 -2.7868 -2.7846 -2.7793 -2.7766 + -2.3411 -2.3409 -2.3397 -2.3395 -2.0918 -2.0902 -2.0890 -2.0875 + -1.5427 -1.5423 -0.6715 -0.6699 -0.3309 -0.3295 0.0247 0.0264 + 0.3064 0.3070 0.4886 0.4902 0.5264 0.5285 0.6187 0.6193 + 0.8114 0.8123 + + k =-0.5000 0.5000 0.0000 ( 51960 PWs) bands (ev): + + -12.9687 -12.9673 -11.9356 -11.9343 -11.8503 -11.8493 -11.3906 -11.3890 + -11.0359 -11.0358 -10.6241 -10.6218 -10.5649 -10.5641 -9.9954 -9.9949 + -9.9502 -9.9495 -9.7275 -9.7272 -9.6888 -9.6885 -9.0308 -9.0301 + -8.3640 -8.3627 -8.0668 -8.0658 -7.8308 -7.8301 -7.5267 -7.5260 + -7.2623 -7.2616 -6.9108 -6.9097 -6.5238 -6.5233 -5.8647 -5.8641 + -5.7394 -5.7378 -5.7230 -5.7228 -5.4361 -5.4356 -5.2570 -5.2560 + -5.0248 -5.0236 -4.9081 -4.9070 -4.8572 -4.8564 -4.4358 -4.4350 + -4.3722 -4.3714 -4.3026 -4.3023 -3.9953 -3.9943 -3.9102 -3.9098 + -3.8411 -3.8398 -3.7105 -3.7094 -3.5981 -3.5967 -3.5123 -3.5113 + -3.3426 -3.3421 -3.2205 -3.2194 -3.1694 -3.1677 -3.0028 -3.0020 + -2.7701 -2.7689 -2.6780 -2.6760 -2.2507 -2.2503 -1.8864 -1.8855 + -0.9606 -0.9603 -0.6353 -0.6340 -0.0131 -0.0116 0.3418 0.3422 + 0.5362 0.5383 0.7254 0.7274 0.8001 0.8017 0.8896 0.8911 + 1.1821 1.1836 + + k =-0.5000-1.0000 0.0000 ( 52096 PWs) bands (ev): + + -12.5725 -12.5707 -12.5648 -12.5647 -11.5176 -11.5174 -11.4892 -11.4880 + -11.0837 -11.0831 -11.0382 -11.0360 -10.2793 -10.2791 -10.2613 -10.2612 + -9.6325 -9.6315 -9.5905 -9.5904 -9.5117 -9.5117 -9.4423 -9.4417 + -8.1947 -8.1939 -8.1641 -8.1634 -7.7364 -7.7362 -7.5416 -7.5416 + -6.6913 -6.6895 -6.6290 -6.6288 -6.1713 -6.1705 -6.0377 -6.0367 + -5.6312 -5.6304 -5.4974 -5.4969 -5.4323 -5.4308 -5.2765 -5.2762 + -5.1351 -5.1350 -4.8120 -4.8116 -4.7662 -4.7653 -4.7063 -4.7058 + -4.5521 -4.5505 -4.5384 -4.5363 -4.4176 -4.4164 -4.3493 -4.3486 + -4.0912 -4.0899 -4.0230 -4.0212 -3.7485 -3.7462 -3.6014 -3.6011 + -3.4639 -3.4631 -3.2438 -3.2432 -3.2249 -3.2245 -3.1550 -3.1539 + -3.0005 -2.9993 -2.7439 -2.7419 -1.9106 -1.9070 -1.8908 -1.8871 + -0.7150 -0.7146 -0.6611 -0.6606 0.4977 0.4996 0.5236 0.5241 + 0.6605 0.6607 0.7187 0.7195 1.0061 1.0083 1.0750 1.0779 + 1.1196 1.1205 + + the Fermi energy is -1.7136 ev + +! total energy = -474.31012931 Ry + Harris-Foulkes estimate = -474.31012931 Ry + estimated scf accuracy < 1.5E-10 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -2990.79640031 Ry + hartree contribution = 1527.12827045 Ry + xc contribution = -255.81946822 Ry + ewald contribution = 1245.17747884 Ry + smearing contrib. (-TS) = -0.00001008 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 4.000E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 force = -0.00208051 -0.02330281 0.00798063 + atom 2 type 2 force = -0.00208048 0.02330281 0.00798064 + atom 3 type 2 force = 0.00174927 -0.02368576 0.00844904 + atom 4 type 2 force = 0.00174926 0.02368575 0.00844904 + atom 5 type 2 force = 0.00197049 -0.02330559 0.00799836 + atom 6 type 2 force = 0.00197046 0.02330560 0.00799836 + atom 7 type 2 force = -0.00205253 -0.02330563 0.00798853 + atom 8 type 2 force = -0.00205255 0.02330563 0.00798853 + atom 9 type 2 force = 0.00174254 -0.02368810 0.00845036 + atom 10 type 2 force = 0.00174256 0.02368811 0.00845036 + atom 11 type 2 force = -0.00182700 -0.02369282 0.00844544 + atom 12 type 2 force = -0.00182700 0.02369281 0.00844544 + atom 13 type 2 force = -0.00181614 -0.02369140 0.00844376 + atom 14 type 2 force = -0.00181615 0.02369140 0.00844375 + atom 15 type 2 force = 0.00197673 -0.02329961 0.00798157 + atom 16 type 2 force = 0.00197675 0.02329961 0.00798157 + atom 17 type 1 force = 0.00528474 -0.00000002 -0.00358736 + atom 18 type 1 force = -0.00554125 0.00000004 -0.00149533 + atom 19 type 1 force = 0.00590670 -0.00000000 -0.00156665 + atom 20 type 1 force = -0.00484856 -0.00000005 -0.00350397 + atom 21 type 1 force = 0.00589524 -0.00000001 -0.00150355 + atom 22 type 1 force = -0.00487270 0.00000001 -0.00355969 + atom 23 type 1 force = 0.00522790 -0.00000002 -0.00353022 + atom 24 type 1 force = -0.00552961 -0.00000004 -0.00154293 + atom 25 type 1 force = -0.00655001 0.00000010 -0.03716922 + atom 26 type 1 force = -0.00037786 -0.00000005 0.01397004 + atom 27 type 1 force = 0.00569388 -0.00000005 -0.03704618 + atom 28 type 1 force = -0.00037794 -0.00000009 0.00544355 + atom 29 type 1 force = 0.00588826 0.00000007 -0.03667210 + atom 30 type 1 force = -0.00055738 -0.00000003 0.00510656 + atom 31 type 1 force = -0.00641989 -0.00000008 -0.03685408 + atom 32 type 1 force = -0.00045685 -0.00000007 0.01364278 + atom 33 type 1 force = -0.00005270 0.00013844 -0.00030661 + atom 34 type 1 force = 0.00022660 -0.00014896 -0.00003856 + atom 35 type 1 force = -0.00004409 -0.00014928 -0.00014083 + atom 36 type 1 force = -0.00004413 0.00014938 -0.00014086 + atom 37 type 1 force = 0.00019095 0.00006799 0.00003181 + atom 38 type 1 force = 0.00019094 -0.00006799 0.00003181 + atom 39 type 1 force = 0.00022660 0.00014890 -0.00003851 + atom 40 type 1 force = -0.00005274 -0.00013840 -0.00030666 + atom 41 type 1 force = -0.00023267 -0.00008047 -0.00017208 + atom 42 type 1 force = -0.00004904 -0.00009104 -0.00011387 + atom 43 type 1 force = 0.00034458 -0.00002285 -0.00033789 + atom 44 type 1 force = 0.00034459 0.00002282 -0.00033783 + atom 45 type 1 force = 0.00035970 0.00009455 -0.00023608 + atom 46 type 1 force = 0.00035962 -0.00009446 -0.00023609 + atom 47 type 1 force = -0.00004904 0.00009108 -0.00011387 + atom 48 type 1 force = -0.00023269 0.00008044 -0.00017209 + atom 49 type 1 force = 0.00036801 0.00000012 -0.00000456 + atom 50 type 1 force = 0.00013983 0.00000011 0.00017880 + atom 51 type 1 force = -0.00008820 0.00000004 0.00017140 + atom 52 type 1 force = 0.00017102 0.00000000 0.00011352 + atom 53 type 1 force = 0.00008798 -0.00000000 0.00015575 + atom 54 type 1 force = -0.00019785 0.00000002 0.00017964 + atom 55 type 1 force = 0.00009037 -0.00000008 0.00027042 + atom 56 type 1 force = 0.00025201 -0.00000007 -0.00004382 + + Total force = 0.001467 Total SCF correction = 0.000019 + + bfgs converged in 64 scf cycles and 62 bfgs steps + (criteria: energy < 5.0E-05 Ry, force < 5.0E-04 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -474.3101293135 Ry +Begin final coordinates + +ATOMIC_POSITIONS (alat) +H 0.000000000 -0.067550000 -0.067550000 0 0 0 +H 0.000000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 -0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.067550000 -0.067550000 0 0 0 +H 0.250000000 0.182450000 -0.067550000 0 0 0 +H 0.250000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 0.182450000 -0.067550000 0 0 0 +H 0.500000000 0.317550000 -0.067550000 0 0 0 +H 0.750000000 0.182450000 -0.067550000 0 0 0 +H 0.750000000 0.317550000 -0.067550000 0 0 0 +H 0.000000000 0.182450000 -0.067550000 0 0 0 +H 0.000000000 0.317550000 -0.067550000 0 0 0 +H 0.500000000 -0.067550000 -0.067550000 0 0 0 +H 0.500000000 0.067550000 -0.067550000 0 0 0 +H 0.750000000 -0.067550000 -0.067550000 0 0 0 +H 0.750000000 0.067550000 -0.067550000 0 0 0 +Si 0.000000000 0.000000000 0.000000000 0 0 0 +Si 0.250000000 0.000000000 0.000000000 0 0 0 +Si 0.000000000 0.250000000 0.000000000 0 0 0 +Si 0.250000000 0.250000000 0.000000000 0 0 0 +Si 0.500000000 0.000000000 0.000000000 0 0 0 +Si 0.750000000 0.000000000 0.000000000 0 0 0 +Si 0.500000000 0.250000000 0.000000000 0 0 0 +Si 0.750000000 0.250000000 0.000000000 0 0 0 +Si 0.125000000 0.000000000 0.088388348 0 0 0 +Si 0.375000000 0.000000000 0.088388348 0 0 0 +Si 0.125000000 0.250000000 0.088388348 0 0 0 +Si 0.375000000 0.250000000 0.088388348 0 0 0 +Si 0.625000000 0.000000000 0.088388348 0 0 0 +Si 0.875000000 0.000000000 0.088388348 0 0 0 +Si 0.625000000 0.250000000 0.088388348 0 0 0 +Si 0.875000000 0.250000000 0.088388348 0 0 0 +Si 0.624718968 0.374978970 0.172669261 +Si 0.124567620 0.125001833 0.172595439 +Si 0.374702957 0.125684283 0.181623202 +Si 0.374702967 0.374315687 0.181623186 +Si 0.874652824 0.124324536 0.181541252 +Si 0.874652838 0.375675436 0.181541228 +Si 0.124567649 0.374998162 0.172595398 +Si 0.624718955 0.125021031 0.172669300 +Si 0.744980054 0.382623254 0.268039671 +Si 0.244831384 0.132622082 0.267972694 +Si 0.504381536 0.132621600 0.268072888 +Si 0.504381560 0.367378535 0.268072820 +Si 0.004261050 0.117304613 0.267999396 +Si 0.004261105 0.382695001 0.267999306 +Si 0.244831409 0.367377644 0.267972680 +Si 0.744980043 0.117376833 0.268039708 +Si 0.040910762 -0.000000225 0.363460230 +Si 0.185912290 -0.000000170 0.313377013 +Si 0.063114865 0.249999788 0.313182025 +Si 0.207947125 0.249999875 0.363230803 +Si 0.563321624 0.000000070 0.313372269 +Si 0.708292833 0.000000026 0.363344560 +Si 0.541136095 0.250000096 0.363358221 +Si 0.686098807 0.250000061 0.313462590 +End final coordinates + + + + Writing output data file si.save + + init_run : 9.03s CPU 9.15s WALL ( 1 calls) + electrons : 15044.04s CPU 15132.80s WALL ( 64 calls) + update_pot : 27.49s CPU 28.56s WALL ( 63 calls) + forces : 323.48s CPU 327.74s WALL ( 64 calls) + + Called by init_run: + wfcinit : 8.28s CPU 8.32s WALL ( 1 calls) + potinit : 0.19s CPU 0.21s WALL ( 1 calls) + + Called by electrons: + c_bands : 13203.69s CPU 13246.69s WALL ( 816 calls) + sum_band : 1661.35s CPU 1686.06s WALL ( 816 calls) + v_of_rho : 48.94s CPU 50.76s WALL ( 862 calls) + newd : 125.74s CPU 145.39s WALL ( 862 calls) + mix_rho : 12.48s CPU 12.73s WALL ( 816 calls) + + Called by c_bands: + init_us_2 : 215.12s CPU 215.88s WALL ( 10182 calls) + cegterg : 12215.15s CPU 12255.18s WALL ( 4896 calls) + + Called by sum_band: + sum_band:bec : 4.12s CPU 4.00s WALL ( 4896 calls) + addusdens : 123.00s CPU 141.72s WALL ( 816 calls) + + Called by *egterg: + h_psi : 7282.28s CPU 7309.15s WALL ( 23345 calls) + s_psi : 2017.35s CPU 2020.92s WALL ( 23345 calls) + g_psi : 41.52s CPU 41.45s WALL ( 18443 calls) + cdiaghg : 767.44s CPU 768.80s WALL ( 22853 calls) + + Called by h_psi: + h_psi:pot : 7216.28s CPU 7242.89s WALL ( 23345 calls) + h_psi:calbec : 1955.52s CPU 1962.65s WALL ( 23345 calls) + vloc_psi : 3230.24s CPU 3246.91s WALL ( 23345 calls) + add_vuspsi : 2030.27s CPU 2033.18s WALL ( 23345 calls) + + General routines + calbec : 2890.33s CPU 2901.15s WALL ( 29777 calls) + fft : 28.60s CPU 30.50s WALL ( 11963 calls) + fftw : 3425.58s CPU 3439.02s WALL ( 3168660 calls) + davcio : 0.10s CPU 6.79s WALL ( 6 calls) + + Parallel routines + fft_scatter : 879.11s CPU 888.59s WALL ( 3180623 calls) + + PWSCF : 4h16m CPU 4h18m WALL + + + This run was terminated on: 2:34:10 13Jul2019 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------=