Dear All,
My query is regarding how to multiply any integer in any variable on
quantum espresso job script.
Suppose during convergence test I define ecut as variable "alat" and
put multiple values in it (see attached script). Now how modify ecutrho
= 8*$alat in each step. Only ecutrho = 8*$alat gives an error. Kindly
help.
with many thanks and best regards
Soumyadeep
-------------------------------------------------------------------
Soumyadeep Ghosh,
Senior Research Fellow,
Homi Bhabha National Institute (HBNI),
Raja Ramanna Centre for Advanced Technology, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: [email protected], [email protected]
-------------------------------------------------------------------
#PBS -l nodes=4:ppn=12
#PBS -V
#*********************************************
# *
# CALCULATION OF CONVERGENCE TEST FOR ecut *
# *
#*********************************************
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=/home2/soumya/qe-6.3/TEST/111_pressure/NaFeAs-22GPa-P4nmm/NEW
# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
# set the needed environment variables
. /home2/soumya/qe-6.3/environment_variables
# ----------- RESULT DIR ---------------------------
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/ecut" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/ecut
# ----------- RESULT DIR ---------------------------
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO
#======================================
NAME="ecut"
echo $NAME
PREFIX=111
#======================================
"$alat" use this for variable
for alat in 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 110 120 130 140 150;
do
cat > ${NAME}_${alat}.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir ='/home2/soumya/qe-6.3/PSEUDO/QE_Special/Psilibrary-USPP-PBE'
outdir='./'
prefix='$PREFIX'
verbosity='high'
wf_collect=.true.
/
&system
ibrav = 0,
nat= 6,
ntyp= 3,
nspin = 1,
occupations='smearing',
smearing='gaussian',
degauss=0.05
ecutwfc = $alat,
ecutrho = 8*$alat, <---------------------------------- please see this
nosym = .true.,
/
&electrons
electron_maxstep = 1000
conv_thr = 1.0D-8
mixing_mode = 'plain'
mixing_beta = 0.7
diagonalization = 'david'
/
ATOMIC_SPECIES
Fe 55.85 Fe.pbe-spn-rrkjus_psl.1.0.0.UPF
Na 22.99 Na.pbe-spnl-rrkjus_psl.1.0.0.UPF
As 74.92 As.pbe-n-rrkjus_psl.1.0.0.UPF
CELL_PARAMETERS {angstrom}
3.6840000153 0.0000000000 0.0000000000
0.0000000000 3.6840000153 0.0000000000
0.0000000000 0.0000000000 6.2490000725
ATOMIC_POSITIONS (crystal)
Fe 0.750000000 0.250000000 0.000000000
Fe 0.250000000 0.750000000 0.000000000
Na 0.250000000 0.250000000 0.646020027
Na 0.750000000 0.750000000 0.353980011
As 0.250000000 0.250000000 0.202779997
As 0.750000000 0.750000000 0.797219984
K_POINTS (automatic)
16 16 6 0 0 0
EOF
$ECHO " running scf calculation ..\c"
$PW_COMMAND < ${NAME}_${alat}.in > ${NAME}_${alat}.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR : done"
done
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