change readme

README.md

@@ -407,8 +407,8 @@ make epw
    * 第一步：进入phonon目录进行scf自洽计算  
    * 第二步：ph.x进行DFPT计算（最费时间，需要注意设置参数`fildyn`和`fildvscf`  
    * 第三步：使用pp.py收集ph.x计算得到的fildvscf相关文件到save文件夹  
-   * 第四步：进入epw目录，先进行scf计算（或者将phonon目录中的内容拷贝过来），再进行nscf计算。scf计算和nscf计算需要使用与phonon计算时相同的参数设置和计算精度。  
-   `kmesh.pl 1 1 40 >>${prefix}.nscf.in`  
+   * 第四步：进入epw目录，先进行scf计算（或者将phonon目录中的内容拷贝过来），再进行nscf计算,需要设置所有的k点并且修改`nbnd` 的值。scf计算和nscf计算需要使用与phonon计算时相同的参数设置和计算精度。  
+   `kmesh.pl 40 1 1 >>${prefix}.nscf.in`  
    * 第五步，设置epw.in文件，进行epw计算，设置`prtgkk`.注意**fsthick**的设置，会影响打印出来的电声耦合矩阵元包含的能带数和q点数。epw.in如下：  
 
    ```forrtran
@@ -587,7 +587,7 @@ make epw
    ldecoherence  = .true.
    Cdecoherence  = 0.1
    lit_gmnvkq    = 0.0    ! in unit of meV
-   lit_ephonon   = 1.0    ! in unit of meV
+   lit_ephonon   = 10.0    ! in unit of meV
    lfeedback     = .true.
    lehpairsh     = .true.
    !lelecsh       = .true.
@@ -598,7 +598,7 @@ make epw
    !ihband_max    = 2
    !lsortpes      = .false.
    !mix_thr       = 0.8
-   epwoutname    = "./QEfiles/epw40.out"
+   epwoutname    = "../../QEfiles/epw40.out"
    !nefre_sh      = 40
    !nhfre_sh      = 40
    nnode         = 10

example/Carbyne/LVCSH.in → example/Carbyne/LVCSH/LVCSH.in

@@ -5,7 +5,7 @@ methodsh      = "FSSH"
 ldecoherence  = .true.
 Cdecoherence  = 0.1
 lit_gmnvkq    = 0.0    ! in unit of meV
-lit_ephonon   = 60.0    ! in unit of meV
+lit_ephonon   = 10.0    ! in unit of meV
 lfeedback     = .true.
 lehpairsh     = .true.
 !lelecsh       = .true.

example/Carbyne/mkepwdir.sh → example/Carbyne/LVCSH/mkepwdir.sh

@@ -1,6 +1,6 @@
 #!/bin/bash
-ncore=28
-for i in $(seq 160 40 160)
+ncore=32
+for i in $(seq 40 40 240)
 	do
 		mkdir epw$i
 		mkdir epw$i/QEfiles

example/Carbyne/epw/epw40.in

@@ -0,0 +1,70 @@
+epw calculation of carbyne
+&inputepw
+  prefix = 'carbyne'
+  outdir = './'
+  amass(1)= 12.0107
+  dvscf_dir = '../phonon/save/'
+
+  iverbosity = 0
+
+  elph        = .true.
+  epwwrite    = .true.
+  epwread     = .false.
+  etf_mem     = 1
+  prtgkk   = .true.
+
+!  eig_read    = .true.
+
+  asr_typ     = 'simple'
+  use_ws      = .true.
+
+  wannierize = .true.
+  nbndsub     =  4
+  bands_skipped = 'exclude_bands = 1-2'
+  num_iter = 10000
+  iprint   = 2
+!  dis_win_max = 12
+!  dis_win_min = -25
+!  dis_froz_min = -11
+  dis_froz_max = -0.2
+  proj(1) = 'C:py;pz'
+  write_wfn= .true.
+  wannier_plot= .true.
+  wdata(1)= 'bands_plot = .true.'
+  wdata(2)= 'begin kpoint_path'
+  wdata(3)= 'G 0.00 0.00 0.00 M 0.50 0.00 0.00'
+  wdata(4)= 'end kpoint_path'
+  wdata(5)= 'bands_plot_format = gnuplot'
+  wdata(6)= 'conv_tol      = 1.0e-10 '
+  wdata(7)= 'conv_window   = 3      '
+  wdata(8)= 'dis_conv_tol  = 1.0e-10 '
+  wdata(9)= 'dis_conv_window = 3     '
+  wdata(10)= 'dis_num_iter= 10000      '
+  wdata(11)= 'dis_mix_ratio= 0.5      '
+  wdata(12)= 'guiding_centres = .true.'
+  wdata(13)= 'translate_home_cell  : true'
+  wdata(14)= 'translation_centre_frac :   0.0 0.0 0.0  '
+
+  elecselfen  = .false.
+  phonselfen  = .false.
+  a2f         = .false.
+
+  fsthick     = 5.0 ! eV
+  temps       = 1 ! K
+  degaussw    = 0.005 ! eV
+
+  nkf1 = 40
+  nkf2 = 1
+  nkf3 = 1
+  nqf1 = 40
+  nqf2 = 1
+  nqf3 = 1
+
+  nk1 = 40
+  nk2 = 1
+  nk3 = 1
+  nq1 = 40
+  nq2 = 1
+  nq3 = 1
+/    
+

example/Carbyne/epw/nscf.in

@@ -0,0 +1,109 @@
+&CONTROL
+    calculation   = "scf"  
+    restart_mode  = "from_scratch"
+    prefix        = "carbyne"
+    outdir        = "./"
+    pseudo_dir    = "./pseudo/"
+    verbosity     = "high"
+    tprnfor       = .true.  
+    tstress       = .true.
+    etot_conv_thr =  1.0d-6
+    forc_conv_thr =  1.0d-5
+/
+
+&SYSTEM
+    ibrav       = 0
+    nat         = 2
+    ntyp        = 1
+    nbnd        = 22
+    occupations = 'fixed'
+!    occupations = "smearing"
+!    smearing    = "cold"    
+!    degauss     =  1.0d-2
+    ecutwfc     =  50
+    ecutrho     =  400
+/
+
+&ELECTRONS
+    conv_thr         =  1.000e-09
+    electron_maxstep =  200
+    mixing_beta      =  7.00000e-01
+    startingpot      = "atomic"
+    startingwfc      = "atomic+random"
+/
+
+!&IONS
+!    ion_dynamics = "bfgs"
+!/
+
+!&CELL
+!    cell_dofree    = "x"
+!    cell_dynamics  = "bfgs"
+!    press_conv_thr =  0.01
+!/
+
+!K_POINTS {automatic}
+! 40  1  1  0 0 0
+
+ATOMIC_SPECIES
+C      12.01070  C.pbe-n-kjpaw_psl.1.0.0.UPF
+
+!CELL_PARAMETERS (angstrom)
+!   2.565602620   0.000000000   0.000000000
+!   0.000000000  10.000000000   0.000000000
+!   0.000000000   0.000000000  10.000000000
+!
+!ATOMIC_POSITIONS (angstrom)
+!C             0.0002913894       5.0000000000       5.0000000000
+!C             1.2644833916       5.0000000000       5.0000000000
+
+CELL_PARAMETERS (angstrom)
+   2.566009196   0.000000000   0.000000000
+   0.000000000  10.000000000   0.000000000
+   0.000000000   0.000000000  10.000000000
+
+ATOMIC_POSITIONS (angstrom)
+C             0.0019339354        5.0000000000        5.0000000000
+C             1.2630412769        5.0000000000        5.0000000000
+K_POINTS crystal
+40
+  0.00000000  0.00000000  0.00000000  2.500000e-02
+  0.02500000  0.00000000  0.00000000  2.500000e-02
+  0.05000000  0.00000000  0.00000000  2.500000e-02
+  0.07500000  0.00000000  0.00000000  2.500000e-02
+  0.10000000  0.00000000  0.00000000  2.500000e-02
+  0.12500000  0.00000000  0.00000000  2.500000e-02
+  0.15000000  0.00000000  0.00000000  2.500000e-02
+  0.17500000  0.00000000  0.00000000  2.500000e-02
+  0.20000000  0.00000000  0.00000000  2.500000e-02
+  0.22500000  0.00000000  0.00000000  2.500000e-02
+  0.25000000  0.00000000  0.00000000  2.500000e-02
+  0.27500000  0.00000000  0.00000000  2.500000e-02
+  0.30000000  0.00000000  0.00000000  2.500000e-02
+  0.32500000  0.00000000  0.00000000  2.500000e-02
+  0.35000000  0.00000000  0.00000000  2.500000e-02
+  0.37500000  0.00000000  0.00000000  2.500000e-02
+  0.40000000  0.00000000  0.00000000  2.500000e-02
+  0.42500000  0.00000000  0.00000000  2.500000e-02
+  0.45000000  0.00000000  0.00000000  2.500000e-02
+  0.47500000  0.00000000  0.00000000  2.500000e-02
+  0.50000000  0.00000000  0.00000000  2.500000e-02
+  0.52500000  0.00000000  0.00000000  2.500000e-02
+  0.55000000  0.00000000  0.00000000  2.500000e-02
+  0.57500000  0.00000000  0.00000000  2.500000e-02
+  0.60000000  0.00000000  0.00000000  2.500000e-02
+  0.62500000  0.00000000  0.00000000  2.500000e-02
+  0.65000000  0.00000000  0.00000000  2.500000e-02
+  0.67500000  0.00000000  0.00000000  2.500000e-02
+  0.70000000  0.00000000  0.00000000  2.500000e-02
+  0.72500000  0.00000000  0.00000000  2.500000e-02
+  0.75000000  0.00000000  0.00000000  2.500000e-02
+  0.77500000  0.00000000  0.00000000  2.500000e-02
+  0.80000000  0.00000000  0.00000000  2.500000e-02
+  0.82500000  0.00000000  0.00000000  2.500000e-02
+  0.85000000  0.00000000  0.00000000  2.500000e-02
+  0.87500000  0.00000000  0.00000000  2.500000e-02
+  0.90000000  0.00000000  0.00000000  2.500000e-02
+  0.92500000  0.00000000  0.00000000  2.500000e-02
+  0.95000000  0.00000000  0.00000000  2.500000e-02
+  0.97500000  0.00000000  0.00000000  2.500000e-02

example/Carbyne/epw/qe.bsub

@@ -0,0 +1,26 @@
+#!/bin/bash
+#BSUB -J epw160
+##BSUB -q privateq-zw
+#BSUB -q publicq-large
+#BSUB -n 32
+#BSUB -R "span[ptile=32]"
+#BSUB -o %J.out
+#BSUB -e %J.err
+
+CURDIR=$PWD
+rm -f nodelist >& /dev/null
+for host in `echo $LSB_HOSTS`
+do
+echo $host >> nodelist
+done
+NP=`cat nodelist | wc -l`
+
+#source ~/xiehua/.bashrc
+#export OMP_NUM_THREADS=1
+#export MKL_NUM_THREADS=1
+export MODULEPATH=/share/home/ZhuangW/xh/modulefiles:$MODULEPATH
+
+module load Quantum_Espresso/6.8.0
+
+mpirun -np $NP epw.x -npool $NP <epw240.in > epw240.out
+

example/Carbyne/epw/scf.in

@@ -0,0 +1,67 @@
+&CONTROL
+    calculation   = "scf"  
+    restart_mode  = "from_scratch"
+    prefix        = "carbyne"
+    outdir        = "./"
+    pseudo_dir    = "./pseudo/"
+    verbosity     = "high"
+    tprnfor       = .true.  
+    tstress       = .true.
+    etot_conv_thr =  1.0d-6
+    forc_conv_thr =  1.0d-5
+/
+
+&SYSTEM
+    ibrav       = 0
+    nat         = 2
+    ntyp        = 1
+!    nbnd        = 16
+    occupations = 'fixed'
+!    occupations = "smearing"
+!    smearing    = "cold"    
+!    degauss     =  1.0d-2
+    ecutwfc     =  50
+    ecutrho     =  400
+/
+
+&ELECTRONS
+    conv_thr         =  1.000e-09
+    electron_maxstep =  200
+    mixing_beta      =  7.00000e-01
+    startingpot      = "atomic"
+    startingwfc      = "atomic+random"
+/
+
+!&IONS
+!    ion_dynamics = "bfgs"
+!/
+
+!&CELL
+!    cell_dofree    = "x"
+!    cell_dynamics  = "bfgs"
+!    press_conv_thr =  0.01
+!/
+
+K_POINTS {automatic}
+ 40  1  1  0 0 0
+
+ATOMIC_SPECIES
+C      12.01070  C.pbe-n-kjpaw_psl.1.0.0.UPF
+
+!CELL_PARAMETERS (angstrom)
+!   2.565602620   0.000000000   0.000000000
+!   0.000000000  10.000000000   0.000000000
+!   0.000000000   0.000000000  10.000000000
+!
+!ATOMIC_POSITIONS (angstrom)
+!C             0.0002913894       5.0000000000       5.0000000000
+!C             1.2644833916       5.0000000000       5.0000000000
+
+CELL_PARAMETERS (angstrom)
+   2.566009196   0.000000000   0.000000000
+   0.000000000  10.000000000   0.000000000
+   0.000000000   0.000000000  10.000000000
+
+ATOMIC_POSITIONS (angstrom)
+C             0.0019339354        5.0000000000        5.0000000000
+C             1.2630412769        5.0000000000        5.0000000000