Commit 05577be7 authored by Marco Govoni's avatar Marco Govoni
Browse files

Removed Examples folder

parent 754ccada
&input_west
qe_prefix = 'sih4',
west_prefix = 'sih4',
outdir = '/Users/marco/Work/WEST_PROJECT/QE_BEFORE_RELEASE/tempdir/',
/
&wstat_control
wstat_calculation = 'S'
n_pdep_eigen = 10
trev_pdep = 1.d-5
/
This diff is collapsed.
#!/bin/sh
# 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
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 run a GW simulation for the SiH4 molecule"
# set the needed environment variables
. ../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x wstat.x wfreq.x"
PSEUDO_LIST="Si.pz-vbc.UPF H.pz-vbc.UPF"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$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 $PARA_POSTFIX"
WSTAT_COMMAND="$PARA_PREFIX $BIN_DIR/wstat.x $PARA_POSTFIX"
WFREQ_COMMAND="$PARA_PREFIX $BIN_DIR/wfreq.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
cat > scf.in << EOF
&control
calculation = 'scf'
restart_mode = 'from_scratch'
pseudo_dir = '$PSEUDO_DIR/'
outdir = '$TMP_DIR/'
prefix = 'sih4'
wf_collect = .TRUE.
/
&system
ibrav = 1
celldm(1) = 20
nat = 5
ntyp = 2
ecutwfc = 25.0
nbnd = 10
/
&electrons
conv_thr = 1.d-12
diago_full_acc = .TRUE.
/
ATOMIC_SPECIES
Si 28.0855 Si.pz-vbc.UPF
H 1.00794 H.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
Si 0.0000 0.0000 0.0000
H 0.8544 0.8544 0.8544
H -0.8544 -0.8544 0.8544
H -0.8544 0.8544 -0.8544
H 0.8544 -0.8544 -0.8544
K_POINTS {gamma}
EOF
$ECHO " computing the KS-DFT electronic structure for SiH4...\c"
$PW_COMMAND < scf.in > scf.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO " running wstat.x as: $WSTAT_COMMAND"
cat > wstat.in << EOF
&input_west
qe_prefix = 'sih4',
west_prefix = 'sih4',
outdir = '$TMP_DIR/',
/
&wstat_control
wstat_calculation = 'S'
n_pdep_eigen = 10
trev_pdep = 1.d-5
/
EOF
$ECHO " computing the static screening for SiH4...\c"
$WSTAT_COMMAND < wstat.in > wstat.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO " running wfreq.x as: $WFREQ_COMMAND"
cat > wfreq.in << EOF
&input_west
qe_prefix = 'sih4',
west_prefix = 'sih4',
outdir = '$TMP_DIR/',
/
&wstat_control
wstat_calculation = 'S'
n_pdep_eigen = 10
trev_pdep = 1.d-5
/
&WFREQ_CONTROL
wfreq_calculation = "XWGQ"
n_pdep_eigen_to_use = 10
qp_bandrange(1) = 1
qp_bandrange(2) = 2
macropol_calculation = "N"
n_lanczos = 30
n_imfreq = 100
n_refreq = 100
ecut_imfreq = 120.0
ecut_refreq = 3.0
n_secant_maxiter = 7
/
EOF
$ECHO " computing the GW electronic structure for SiH4...\c"
$WFREQ_COMMAND < wfreq.in > wfreq.out
check_failure $?
$ECHO " done"
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/sih4*
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR : done"
Details
This example shows how to use pw.x, wstat.x and wfreq.x to compute
the GW electronic structure for H2O.
The input parameters have not been converged in order to yield a quick
simulation time for testing purposes only.
# band E0[eV] Sx[eV] Vxcl[eV] Vxcnl[eV] EHF[eV]
7.000000 1.903504 -1.796042 -4.506179 0.000000 4.613642
8.000000 2.320881 -0.247508 -1.585480 0.000000 3.658853
# iks ib Eks[eV] Ein[eV] Sc_Ein[eV] Eout[eV] Diff.[eV]
1.000000 7.000000 1.903504 4.262833 -0.355796 4.257942 -0.004891
1.000000 8.000000 2.320881 3.572049 -0.086991 3.571862 -0.000187
# iks ib Eks[eV] Ein[eV] Sc_Ein[eV] Eout[eV] Diff.[eV]
1.000000 7.000000 1.903504 1.903504 -0.309711 4.262833 2.359329
1.000000 8.000000 2.320881 2.320881 -0.082875 3.572049 1.251168
# band E0[eV] EHF[eV] Eqp[eV] Eqp-E0[eV] Sc_Eqp[eV] Width[eV]
7.000000 1.903504 4.613642 4.257942 2.354437 -0.355796 -0.000588
8.000000 2.320881 3.658853 3.571862 1.250982 -0.086991 -0.000037
# iprt eigenv. conv.
1.000000 -2.317449 1.000000
2.000000 -0.933600 1.000000
3.000000 -0.739098 1.000000
4.000000 -0.718498 1.000000
5.000000 -0.578129 1.000000
6.000000 -0.501152 1.000000
7.000000 -0.456338 1.000000
8.000000 -0.324798 1.000000
9.000000 -0.316770 1.000000
10.000000 -0.304257 1.000000
# iprt eigenv. conv.
1.000000 -2.317312 0.000000
2.000000 -0.932676 0.000000
3.000000 -0.732146 0.000000
4.000000 -0.712928 0.000000
5.000000 -0.555651 0.000000
6.000000 -0.493795 0.000000
7.000000 -0.449849 0.000000
8.000000 -0.294002 0.000000
9.000000 -0.262181 0.000000
10.000000 -0.224587 0.000000
# iprt eigenv. conv.
1.000000 -2.317449 0.000000
2.000000 -0.933597 0.000000
3.000000 -0.739047 0.000000
4.000000 -0.718429 0.000000
5.000000 -0.577785 0.000000
6.000000 -0.500940 0.000000
7.000000 -0.456040 0.000000
8.000000 -0.317735 0.000000
9.000000 -0.307327 0.000000
10.000000 -0.292910 0.000000
# iprt eigenv. conv.
1.000000 -2.317449 1.000000
2.000000 -0.933600 1.000000
3.000000 -0.739098 0.000000
4.000000 -0.718498 0.000000
5.000000 -0.578118 0.000000
6.000000 -0.501150 0.000000
7.000000 -0.456320 0.000000
8.000000 -0.323591 0.000000
9.000000 -0.315917 0.000000
10.000000 -0.301022 0.000000
# iprt eigenv. conv.
1.000000 -2.317449 1.000000
2.000000 -0.933600 1.000000
3.000000 -0.739098 1.000000
4.000000 -0.718498 1.000000
5.000000 -0.578128 1.000000
6.000000 -0.501152 1.000000
7.000000 -0.456336 0.000000
8.000000 -0.324430 0.000000
9.000000 -0.316544 0.000000
10.000000 -0.301553 0.000000
# iprt eigenv. conv.
1.000000 -2.317449 1.000000
2.000000 -0.933600 1.000000
3.000000 -0.739098 1.000000
4.000000 -0.718498 1.000000
5.000000 -0.578129 1.000000
6.000000 -0.501152 1.000000
7.000000 -0.456337 1.000000
8.000000 -0.324590 0.000000
9.000000 -0.316651 0.000000
10.000000 -0.301620 0.000000
# iprt eigenv. conv.
1.000000 -2.317449 1.000000
2.000000 -0.933600 1.000000
3.000000 -0.739098 1.000000
4.000000 -0.718498 1.000000
5.000000 -0.578129 1.000000
6.000000 -0.501152 1.000000
7.000000 -0.456338 1.000000
8.000000 -0.324736 0.000000
9.000000 -0.316732 0.000000
10.000000 -0.301762 0.000000
# iprt eigenv. conv.
1.000000 -2.317449 1.000000
2.000000 -0.933600 1.000000
3.000000 -0.739098 1.000000
4.000000 -0.718498 1.000000
5.000000 -0.578129 1.000000
6.000000 -0.501152 1.000000
7.000000 -0.456338 1.000000
8.000000 -0.324794 0.000000
9.000000 -0.316767 0.000000
10.000000 -0.303316 0.000000
# iprt eigenv. conv.
1.000000 -2.317449 1.000000
2.000000 -0.933600 1.000000
3.000000 -0.739098 1.000000
4.000000 -0.718498 1.000000
5.000000 -0.578129 1.000000
6.000000 -0.501152 1.000000
7.000000 -0.456338 1.000000
8.000000 -0.324798 1.000000
9.000000 -0.316770 1.000000
10.000000 -0.304003 0.000000
# iprt eigenv. conv.
1.000000 -2.317449 1.000000
2.000000 -0.933600 1.000000
3.000000 -0.739098 1.000000
4.000000 -0.718498 1.000000
5.000000 -0.578129 1.000000
6.000000 -0.501152 1.000000
7.000000 -0.456338 1.000000
8.000000 -0.324798 1.000000
9.000000 -0.316770 1.000000
10.000000 -0.304116 0.000000
# iprt eigenv. conv.
1.000000 -2.317449 1.000000
2.000000 -0.933600 1.000000
3.000000 -0.739098 1.000000
4.000000 -0.718498 1.000000
5.000000 -0.578129 1.000000
6.000000 -0.501152 1.000000
7.000000 -0.456338 1.000000
8.000000 -0.324798 1.000000
9.000000 -0.316770 1.000000
10.000000 -0.304181 0.000000
# iprt eigenv. conv.
1.000000 -2.317449 1.000000
2.000000 -0.933600 1.000000
3.000000 -0.739098 1.000000
4.000000 -0.718498 1.000000
5.000000 -0.578129 1.000000
6.000000 -0.501152 1.000000
7.000000 -0.456338 1.000000
8.000000 -0.324798 1.000000
9.000000 -0.316770 1.000000
10.000000 -0.304239 0.000000
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