auto script for epsilon.x and yambo-preload calculation.

BLKconv.pl

#!/usr/bin/env perl
##
## convge test for parameter NGsBlkXd from 50..250

$NAME = "zns-z";
@n = (50,100,150,200,250);

foreach $blk (@n){
# loop write the input yambo
  open INFILE, ">yambo.in" or die $!;
  print INFILE << "END";
optics                       # [R OPT] Optics
chi                          # [R CHI] Dyson equation for Chi.
Chimod= "Hartree"            # [X] IP/Hartree/ALDA/LRC/BSfxc
NGsBlkXd= $blk            RL    # [Xd] Response block size
% QpntsRXd
    1 |  1 |               # [Xd] Transferred momenta
%
% BndsRnXd
   1 |  78 |                 # [Xd] Polarization function bands
%
% EnRngeXd
  0.00000 | 10.00000 | eV    # [Xd] Energy range
%
% DmRngeXd
  0.10000 |  0.10000 | eV    # [Xd] Damping range
%
ETStpsXd= 100                # [Xd] Total Energy steps
% LongDrXd
 0.000000 | 0.000000 | 1.000000 |        # [Xd] [cc] Electric Field
%
END
  close INFILE;

# run yambo and extract the results
  system "/share/home/WuLM/yjs/local/yambo-3.4/yambo -F yambo.in -J $NAME";

  open RES, "<o-$NAME.eps_q1_inv_rpa_dyson" or die $!;
  while (my $line = <RES>){
    if ($line =~ m/^\s+0.000000/) {
      my @column = split(/\s+/, $line);
      $epsr = $column[3];
      last;
    }
  }
  close RES;
  
  open COM, ">>comment_$NAME" or die $!;
  print COM "$blk\t$epsr";
  close COM;
}
  

pw-optic.sh

#!/bin/bash

PSEUDO_DIR="/share/home/WuLM/yjs/pwscf/pseudo/"

PW_COMMAND="mpiexec.hydra -n 32 pw.x"
EPS_COMMAND="epsilon.x"

NAME="snse"  #
ECHO="echo"
cutoff=80

cat > $NAME.scf.in << EOF
&CONTROL
  calculation = "scf"
  pseudo_dir = '$PSEUDO_DIR' ,
  prefix = '$NAME' ,
  wf_collect = .true.
/
&SYSTEM
  occupations = 'fixed' ,
  smearing = 'methfessel-paxton' ,
  input_dft = 'pbe',
                   ibrav = 4
                   celldm(1) = 19.171,
                   celldm(3) = 0.912,

  nat = 30
  ntyp = 4
  ecutwfc = $cutoff,
  use_all_frac = .true. ,
/
&ELECTRONS
  conv_thr = 1.0d-8,
/
ATOMIC_SPECIES
  Ga   69.72300  Ga_ONCV_PBE-1.0.upf
  Ba  137.32700  Ba_ONCV_PBE-1.0.upf
  Se   78.96000  Se_ONCV_PBE-1.0.upf
  Sn  118.71000  Sn_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS {crystal}
Ba  0.991062 0.335848 0.962037 
Ba  0.344786 0.008938 0.628704 
Ba  0.664152 0.655214 0.295371 
Ga  0.854747 0.608619 0.680179 
Ga  0.433340 0.473985 0.690542 
Ga  0.753871 0.145253 0.346846 
Ga  0.040644 0.566660 0.357209 
Ga  0.526015 0.959356 0.023875 
Ga  0.391381 0.246129 0.013513 
Sn  0.714337 0.902336 0.683219 
Sn  0.187999 0.285663 0.349885 
Sn  0.097664 0.812001 0.016552 
Se  0.076954 0.594275 0.611115 
Se  0.188067 0.252892 0.620766 
Se  0.738997 0.156892 0.605381 
Se  0.417895 0.261003 0.272047 
Se  0.517321 0.923046 0.277782 
Se  0.064825 0.811933 0.287433 
Se  0.747108 0.935175 0.954099 
Se  0.843108 0.582105 0.938714 
Se  0.405725 0.482679 0.944449 
Se  0.917048 0.853166 0.572550 
Se  0.615362 0.420141 0.576586 
Se  0.461063 0.701833 0.571427 
Se  0.240770 0.538937 0.238094 
Se  0.936117 0.082952 0.239216 
Se  0.804779 0.384638 0.243253 
Se  0.579859 0.195221 0.909920 
Se  0.298167 0.759230 0.904761 
Se  0.146834 0.063883 0.905883 

K_POINTS automatic
4 4 4  1 1 1
EOF
$ECHO "  running the scf calculation..."
$PW_COMMAND < $NAME.scf.in > $NAME.scf.out

vbands=`grep 'number of Kohn-Sham states' $NAME.scf.out | awk '{print $NF}'`
$ECHO "  $vbands v bands"
abands=$(echo "$vbands*3" | bc)
$ECHO "  use $abands in nscf for optical properties"

# nscf
cat > $NAME.nscf.in << EOF
&CONTROL
  calculation = "nscf"
  pseudo_dir = '$PSEUDO_DIR' ,
  prefix = '$NAME' ,
  wf_collect = .true.
/
&SYSTEM
  occupations = 'fixed' ,
  smearing = 'methfessel-paxton' ,
  input_dft = 'pbe',
                   ibrav = 4
                   celldm(1) = 19.171,
                   celldm(3) = 0.912,

  nat = 30
  ntyp = 4
  ecutwfc = $cutoff,
  nbnd = $abands,
  nosym = .true. , 
  noinv = .true.,
  force_symmorphic = .true. , 
/
&ELECTRONS
  conv_thr = 1.0d-9,
/
ATOMIC_SPECIES
  Ga   69.72300  Ga_ONCV_PBE-1.0.upf
  Ba  137.32700  Ba_ONCV_PBE-1.0.upf
  Se   78.96000  Se_ONCV_PBE-1.0.upf
  Sn  118.71000  Sn_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS {crystal}
Ba  0.991062 0.335848 0.962037 
Ba  0.344786 0.008938 0.628704 
Ba  0.664152 0.655214 0.295371 
Ga  0.854747 0.608619 0.680179 
Ga  0.433340 0.473985 0.690542 
Ga  0.753871 0.145253 0.346846 
Ga  0.040644 0.566660 0.357209 
Ga  0.526015 0.959356 0.023875 
Ga  0.391381 0.246129 0.013513 
Sn  0.714337 0.902336 0.683219 
Sn  0.187999 0.285663 0.349885 
Sn  0.097664 0.812001 0.016552 
Se  0.076954 0.594275 0.611115 
Se  0.188067 0.252892 0.620766 
Se  0.738997 0.156892 0.605381 
Se  0.417895 0.261003 0.272047 
Se  0.517321 0.923046 0.277782 
Se  0.064825 0.811933 0.287433 
Se  0.747108 0.935175 0.954099 
Se  0.843108 0.582105 0.938714 
Se  0.405725 0.482679 0.944449 
Se  0.917048 0.853166 0.572550 
Se  0.615362 0.420141 0.576586 
Se  0.461063 0.701833 0.571427 
Se  0.240770 0.538937 0.238094 
Se  0.936117 0.082952 0.239216 
Se  0.804779 0.384638 0.243253 
Se  0.579859 0.195221 0.909920 
Se  0.298167 0.759230 0.904761 
Se  0.146834 0.063883 0.905883 

K_POINTS automatic
4 4 4  1 1 1
EOF
$ECHO "  running the nscf calculation..."
$PW_COMMAND < $NAME.nscf.in > $NAME.nscf.out

# epsilon.x
cat > $NAME.eps.in << EOF
&inputpp
  prefix='$NAME',
  calculation='eps',
/
&energy_grid
  smeartype=’gauss’
  intersmear=0.136d0
  intrasmear=0.0d0
  wmax=10.0d0
  wmin=0.0d0
  nw=1001
  shift=0d0
/
EOF
$ECHO "  running epsilon calculation..."
$EPS_COMMAND < $NAME.eps.in > $NAME.eps.out

for FILENAME in *.dat; do mv $FILENAME $NAME_$FILENAME;done