scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/PW/examples/gatefield/run_example

373 lines
8.8 KiB
Bash
Executable File
Raw Permalink Blame History

#!/bin/sh
###############################################################################
##
## gate EXAMPLE
##
###############################################################################
# run from directory where this script is
cd `dirname $0`
EXAMPLE_DIR=`pwd`
# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use a gate field to simulate"
$ECHO "a charged surface slab"
$ECHO
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST="Mo.pz-spn-rrkjus_psl.0.2.UPF S.pz-n-rrkjus_psl.0.1.UPF"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
$ECHO
$ECHO "ERROR: $DIR not existent or not a directory"
$ECHO "Aborting"
exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results
# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
$ECHO "Aborting"
exit 1
fi
done
# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
$ECHO
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
fi
if test $? != 0; then
$ECHO
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
$ECHO "Aborting"
exit 1
fi
done
$ECHO " done"
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO
# scf calculation for -0.10 electron charges
cat > single_-0.10.in << EOF
&control
calculation = 'relax',
restart_mode = 'from_scratch',
pseudo_dir = '$PSEUDO_DIR',
prefix = 'single_-0.10',
outdir = '$TMP_DIR/',
nstep = 300,
gate = .true.,
tefield = .true.,
dipfield = .true.,
/
&system
ibrav = 4,
celldm(1) = 5.9716,
celldm(3) = 12,
nat = 3,
ntyp = 2,
ecutwfc = 50,
ecutrho = 410,
occupations = 'smearing',
degauss = 0.002,
smearing = 'gauss',
tot_charge = -0.10,
relaxz = .true.,
edir = 3,
zgate = 0.011,
emaxpos = 0.000001,
eopreg = 0.01,
eamp = 0.0,
block = .true.,
block_1 = 0.000001,
block_2 = 0.1,
block_height= 1.0,
/
&electrons
conv_thr = 1.0d-9,
/
&IONS
ion_dynamics='bfgs',
/
ATOMIC_SPECIES
Mo 95.94 Mo.pz-spn-rrkjus_psl.0.2.UPF
S 32.066 S.pz-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS (alat)
S 0.500000000 0.288675130 1.974192764
Mo 0.000000000 0.577350270 2.462038339
S 0.000000000 -0.577350270 2.950837559
K_POINTS automatic
16 16 1 0 0 0
EOF
$ECHO " running the calculation for -0.1 electron charges...\c"
$PW_COMMAND < single_-0.10.in > single_-0.10.out
check_failure $?
$ECHO " done"
# scf calculation for +0.10 electron charges
cat > single_+0.10.in << EOF
&control
calculation = 'relax',
restart_mode = 'from_scratch',
pseudo_dir = '$PSEUDO_DIR',
prefix = 'single_+0.10',
outdir = '$TMP_DIR/',
nstep = 300,
gate = .true.,
tefield = .true.,
dipfield = .true.,
/
&system
ibrav = 4,
celldm(1) = 5.9716,
celldm(3) = 12,
nat = 3,
ntyp = 2,
ecutwfc = 50,
ecutrho = 410,
occupations = 'smearing',
degauss = 0.002,
smearing = 'gauss',
tot_charge = +0.10,
relaxz = .true.,
edir = 3,
zgate = 0.011,
emaxpos = 0.000001,
eopreg = 0.01,
eamp = 0.0,
block = .true.,
block_1 = 0.000001,
block_2 = 0.1,
block_height= 1.0,
/
&electrons
conv_thr = 1.0d-9,
/
&IONS
ion_dynamics='bfgs',
/
ATOMIC_SPECIES
Mo 95.94 Mo.pz-spn-rrkjus_psl.0.2.UPF
S 32.066 S.pz-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS (alat)
S 0.500000000 0.288675130 1.863316950
Mo 0.000000000 0.577350270 2.350404949
S 0.000000000 -0.577350270 2.838203782
K_POINTS automatic
16 16 1 0 0 0
EOF
$ECHO " running the calculation for +0.1 electron charges...\c"
$PW_COMMAND < single_+0.10.in > single_+0.10.out
check_failure $?
$ECHO " done"
# bands calculation for +0.10 electron charges
cat > single_+0.10.bands.in << EOF
&control
calculation = 'bands',
restart_mode = 'from_scratch',
pseudo_dir = '$PSEUDO_DIR',
prefix = 'single_+0.10',
outdir = '$TMP_DIR/',
nstep = 300,
gate = .true.,
tefield = .true.,
dipfield = .true.,
/
&system
ibrav = 4,
celldm(1) = 5.9716,
celldm(3) = 12,
nat = 3,
ntyp = 2,
ecutwfc = 50,
ecutrho = 410,
occupations = 'smearing',
degauss = 0.002,
smearing = 'gauss',
tot_charge = +0.10,
relaxz = .true.,
edir = 3,
zgate = 0.011,
emaxpos = 0.000001,
eopreg = 0.01,
eamp = 0.0,
block = .true.,
block_1 = 0.000001,
block_2 = 0.1,
block_height= 1.0,
/
&electrons
conv_thr = 1.0d-9,
/
ATOMIC_SPECIES
Mo 95.94 Mo.pz-spn-rrkjus_psl.0.2.UPF
S 32.066 S.pz-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS (alat)
S 0.500000000 0.288675130 1.863316950
Mo 0.000000000 0.577350270 2.350404949
S 0.000000000 -0.577350270 2.838203782
K_POINTS crystal_b
4
0.000000 0.000000 0.000000 33
0.500000 0.000000 0.000000 25
0.666666 -0.333333 0.000000 50
0.000000 0.000000 0.000000 1
EOF
$ECHO " running the calculation of bands for +0.1 electron charges...\c"
$PW_COMMAND < single_+0.10.bands.in > single_+0.10.bands.out
check_failure $?
$ECHO " done"
# scf calculation for +0.10 electron charges (no electron spilling barrier)
cat > single_+0.10_nobarrier.in << EOF
&control
calculation = 'relax',
restart_mode = 'from_scratch',
pseudo_dir = '$PSEUDO_DIR',
prefix = 'single_+0.10_nob',
outdir = '$TMP_DIR/',
nstep = 300,
gate = .true.,
tefield = .true.,
dipfield = .true.,
/
&system
ibrav = 4,
celldm(1) = 5.9716,
celldm(3) = 12,
nat = 3,
ntyp = 2,
ecutwfc = 50,
ecutrho = 410,
occupations = 'smearing',
degauss = 0.002,
smearing = 'gauss',
tot_charge = +0.10,
relaxz = .true.,
edir = 3,
zgate = 0.011,
emaxpos = 0.000001,
eopreg = 0.01,
eamp = 0.0,
/
&electrons
conv_thr = 1.0d-9,
/
&IONS
ion_dynamics='bfgs',
/
ATOMIC_SPECIES
Mo 95.94 Mo.pz-spn-rrkjus_psl.0.2.UPF
S 32.066 S.pz-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS (alat)
S 0.500000000 0.288675130 2.500000000 0 0 0
Mo 0.000000000 0.577350270 2.987083433
S 0.000000000 -0.577350270 3.474835516
K_POINTS automatic
16 16 1 0 0 0
EOF
$ECHO " running the calculation for +0.1 electron charges (no electron spilling barrier)...\c"
$PW_COMMAND < single_+0.10_nobarrier.in > single_+0.10_nobarrier.out
check_failure $?
$ECHO " done"
# bands calculation for +0.10 electron charges (no electron spilling barrier)
cat > single_+0.10_nobarrier.bands.in << EOF
&control
calculation = 'bands',
restart_mode = 'from_scratch',
pseudo_dir = '$PSEUDO_DIR',
prefix = 'single_+0.10_nob',
outdir = '$TMP_DIR/',
nstep = 300,
gate = .true.,
tefield = .true.,
dipfield = .true.,
/
&system
ibrav = 4,
celldm(1) = 5.9716,
celldm(3) = 12,
nat = 3,
ntyp = 2,
ecutwfc = 50,
ecutrho = 410,
occupations = 'smearing',
degauss = 0.002,
smearing = 'gauss',
tot_charge = +0.10,
relaxz = .true.,
edir = 3,
zgate = 0.011,
emaxpos = 0.000001,
eopreg = 0.01,
eamp = 0.0,
/
&electrons
conv_thr = 1.0d-9,
/
ATOMIC_SPECIES
Mo 95.94 Mo.pz-spn-rrkjus_psl.0.2.UPF
S 32.066 S.pz-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS (alat)
S 0.500000000 0.288675130 2.500000000 0 0 0
Mo 0.000000000 0.577350270 2.987083433
S 0.000000000 -0.577350270 3.474835516
K_POINTS crystal_b
4
0.000000 0.000000 0.000000 33
0.500000 0.000000 0.000000 25
0.666666 -0.333333 0.000000 50
0.000000 0.000000 0.000000 1
EOF
$ECHO " running the calculation of bands for +0.1 electron charges (no electron spilling barrier)...\c"
$PW_COMMAND < single_+0.10_nobarrier.bands.in > single_+0.10_nobarrier.bands.out
check_failure $?
$ECHO " done"
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/single_*
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"
Reference in New Issue View Git Blame Copy Permalink