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Copy pathsi100.2_slab_relax.in
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si100.2_slab_relax.in
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&control
calculation = 'relax',
restart_mode='from_scratch',
prefix='si',
pseudo_dir = '/home/anonymous/download/SSSP_precision_pseudos',
outdir='/scratch/anonymous/outdir_Si100'
nstep=200
etot_conv_thr=5.0d-5
forc_conv_thr=5.0d-4
/
&system
ibrav= 8, celldm(1) =29.2337482, celldm(2)=0.5, celldm(3) = 1.5, nat=56, ntyp=2,
ecutwfc=30,
ecutrho=120,
occupations='smearing', smearing='gaussian', degauss=0.005
nosym = .true.
/
&electrons
electron_maxstep=120
mixing_beta = 0.7
conv_thr = 1.0d-7
/
&ions
ion_dynamics="bfgs",
/
ATOMIC_SPECIES
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
H 1.00784 H_ONCV_PBE-1.0.oncvpsp.upf
ATOMIC_POSITIONS (alat)
H 0 -0.06755 -0.06755 0 0 0
H 0 0.06755 -0.06755 0 0 0
H 0.25 -0.06755 -0.06755 0 0 0
H 0.25 0.06755 -0.06755 0 0 0
H 0.25 0.18245 -0.06755 0 0 0
H 0.25 0.31755 -0.06755 0 0 0
H 0.5 0.18245 -0.06755 0 0 0
H 0.5 0.31755 -0.06755 0 0 0
H 0.75 0.18245 -0.06755 0 0 0
H 0.75 0.31755 -0.06755 0 0 0
H 0 0.18245 -0.06755 0 0 0
H 0 0.31755 -0.06755 0 0 0
H 0.5 -0.06755 -0.06755 0 0 0
H 0.5 0.06755 -0.06755 0 0 0
H 0.75 -0.06755 -0.06755 0 0 0
H 0.75 0.06755 -0.06755 0 0 0
Si 0 0 0 0 0 0
Si 0.25 0 0 0 0 0
Si 0 0.25 0 0 0 0
Si 0.25 0.25 0 0 0 0
Si 0.5 0 0 0 0 0
Si 0.75 0 0 0 0 0
Si 0.5 0.25 0 0 0 0
Si 0.75 0.25 0 0 0 0
Si 0.125 0 0.088388348 0 0 0
Si 0.375 0 0.088388348 0 0 0
Si 0.125 0.25 0.088388348 0 0 0
Si 0.375 0.25 0.088388348 0 0 0
Si 0.625 0 0.088388348 0 0 0
Si 0.875 0 0.088388348 0 0 0
Si 0.625 0.25 0.088388348 0 0 0
Si 0.875 0.25 0.088388348 0 0 0
Si 0.625 0.375 0.176776696
Si 0.125 0.125 0.176776696
Si 0.375 0.125 0.176776696
Si 0.375 0.375 0.176776696
Si 0.875 0.125 0.176776696
Si 0.875 0.375 0.176776696
Si 0.125 0.375 0.176776696
Si 0.625 0.125 0.176776696
Si 0.75 0.375 0.265165044
Si 0.25 0.125 0.265165044
Si 0.5 0.125 0.265165044
Si 0.5 0.375 0.265165044
Si 0 0.125 0.265165044
Si 0 0.375 0.265165044
Si 0.25 0.375 0.265165044
Si 0.75 0.125 0.265165044
Si 0.001 0 0.353553392
Si 0.249 0 0.353553392
Si 0.002 0.25 0.353553392
Si 0.248 0.25 0.353553392
Si 0.502 0 0.353553392
Si 0.749 0 0.353553392
Si 0.501 0.25 0.353553392
Si 0.747 0.25 0.353553392
K_POINTS automatic
2 4 1 0 0 0