Script to use Quantum Espresso in a range of cutoff energies.

iterate_cutoff_energies.bash

#!/bin/bash
#
#
# Copyright (c) 2016 altoidnerd                                                 
#################################################################################
#                      								#
# Permission is hereby granted, free of charge, to any person obtaining a 	#
# copy of this software and associated documentation files (the "Software"),	#
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# the rights to use, copy, modify, merge, publish, distribute, sublicense, 	#
# and/or sell copies of the Software, and to permit persons to whom the 	#
# Software is furnished to do so, subject to the following conditions:		#
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# The above copyright notice and this permission notice shall be included 	#
# in all copies or substantial portions of the Software.			#
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# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR 	#
# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, 	#
# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL 	#
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# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE	#
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#
#
#
# run from directory where this script is
# cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
#
#


example_dir=`pwd`

# check whether echo has the -e option
e="echo -e"

$e
$e "$example_dir : starting"
$e

$e  
$e "...setting the needed environment variables..."
$e

#. ./environment_variables

$e "done."
$e

# required executables and pseudopotentials
bin_list="pw.x"
pseudo_dir="$HOME/.data/PSEUDOPOTENTIALS"
tmp_dir="./scratch"
bin_dir="$HOME/espresso-5.3.0/bin"


$e
$e "  executables directory: $bin_dir"
$e "  pseudo directory:      $pseudo_dir"
$e "  temporary directory:   $tmp_dir"
$e "  checking that needed directories and files exist..."
$e
$e " OK"
$e

for ecut in 10 15 20 25 30; do
    cat > scf.pz-n-kjpaw-kp-3x4-3x1.$ecut.in << EOF
    &CONTROL 
calculation = 'scf'
prefix='pz-n-kjpaw_ecut-$ecut'
restart_mode='from_scratch'
pseudo_dir = "$HOME/.data/PSEUDOPOTENTIALS"
outdir="$tmp_dir"
tstress=.true.
tprnfor = .true.
forc_conv_thr=1.0d-4
!nstep=200
/
    &SYSTEM 
ibrav=0
celldm(1)=1.889726
nat=32
ntyp=3 
ecutwfc=$ecut
ecutrho=${ecut}0
/ 
    &ELECTRONS
mixing_beta=0.7
diago_thr_init=1e-4
diagonalization='david'
conv_thr =  1.0d-8
electron_maxstep=200
/
    &IONS
trust_radius_max=0.2
/
    &CELL
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
  C  12.0110  C.pbe-n-kjpaw_psl.1.0.0.UPF
  H   1.0079  H.pbe-kjpaw_psl.1.0.0.UPF
 Cl  35.4527  Cl.pbe-n-kjpaw_psl.1.0.0.UPF

CELL_PARAMETERS (alat) 
   5.0448000000    0.0000000000    0.0000000000
  -0.6763200777    8.3276819801    0.0000000000
   0.0000000000    0.0000000000   11.0060000000

ATOMIC_POSITIONS (crystal)
 C       0.752000000     0.241000000     0.172000000
 H       0.910900000     0.304900000     0.143200000
 C       0.755000000     0.254700000     0.288000000
 H       0.756000000     0.367800000     0.308500000
 H       0.919700000     0.217200000     0.318800000
Cl       0.472600000     0.325000000     0.100900000
Cl       0.777700000     0.043900000     0.113700000
Cl       0.473000000     0.144500000     0.370200000
Cl      -0.027000000     0.644500000     0.129800000
Cl       0.277700000     0.543900000     0.386300000
Cl      -0.027400000     0.825000000     0.399100000
 H       0.419700000     0.717200000     0.181200000
 H       0.256000000     0.867800000     0.191500000
 C       0.255000000     0.754700000     0.212000000
 H       0.410900000     0.804900000     0.356800000
 C       0.252000000     0.741000000     0.328000000
Cl       0.527000000     0.855500000     0.629800000
Cl       0.222300000     0.956100000     0.886300000
Cl       0.527400000     0.675000000     0.899100000
 H       0.080300000     0.782800000     0.681200000
 H       0.244000000     0.632200000     0.691500000
 C       0.245000000     0.745300000     0.712000000
 H       0.089100000     0.695100000     0.856800000
 C       0.248000000     0.759000000     0.828000000
Cl       1.027000000     0.355500000     0.870200000
Cl       0.722300000     0.456100000     0.613700000
Cl       1.027400000     0.175000000     0.600900000
 H       0.580300000     0.282800000     0.818800000
 H       0.744000000     0.132200000     0.808500000
 C       0.745000000     0.245300000     0.788000000
 H       0.589100000     0.195100000     0.643200000
 C       0.748000000     0.259000000     0.672000000
K_POINTS automatic
 4 4 4 1 1 1 

EOF
    $e 
    $e "$0 by $(whoami) running on $HOSTNAME " >> debug.log
    $e "$(date +%b%d-%T-%Y)" >> debug.log
    $e " ...running pw.x ... ecut = $ecut" >> debug.log
    $e

    mpirun -n 8 nice -n 19 pw.x < scf.pz-n-kjpaw-kp-3x4-3x1.$ecut.in > scf.pz-n-kjpaw-kp-3x4-3x1.$ecut.out

done

Thanks for the script !

yw!