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|
#!/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 use pw.x, simple.x and simple_ip.x to calculate"
$ECHO "the IP optical properties of bulk Ag"
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x simple.x simple_ip.x"
PSEUDO_LIST="Ag_ONCV_PBE-1.0.upf"
PSEUDO_DIR=$EXAMPLE_DIR
$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 "
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
SIMPLE_COMMAND="$PARA_PREFIX $BIN_DIR/simple.x "
$ECHO " running simple.x as: $SIMPLE_COMMAND"
SIMPLEIP_COMMAND="$PARA_PREFIX $BIN_DIR/simple_ip.x "
$ECHO " running simple_ip.x as: $SIMPLEIP_COMMAND"
$ECHO
# self-consistent calculation
cat > ag_scf.in << EOF
&CONTROL
calculation = 'scf'
restart_mode = 'from_scratch',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
prefix = 'ag',
/
&SYSTEM
ibrav= 2,
celldm(1) = 7.85,
nat = 1,
ntyp= 1,
ecutwfc = 50.0,
occupations = 'smearing',
degauss = 0.02,
smearing = 'marzari-vanderbilt',
/
&ELECTRONS
conv_thr = 1D-12,
mixing_beta = 0.3,
/
ATOMIC_SPECIES
Ag 196.96657 Ag_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS alat
Ag 0.00 0.00 0.00
K_POINTS automatic
12 12 12 0 0 0
EOF
$ECHO " running the scf calculation for Ag...\c"
$PW_COMMAND < ag_scf.in > ag_scf.out
check_failure $?
$ECHO " done"
# non self-consistent calculation
cat > ag_nscf.in << EOF
&CONTROL
calculation = 'nscf'
restart_mode = 'from_scratch',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
prefix = 'ag',
/
&SYSTEM
ibrav= 2,
celldm(1) = 7.85,
nat = 1,
ntyp= 1,
ecutwfc = 50.0,
occupations = 'smearing',
degauss = 0.02,
smearing = 'marzari-vanderbilt',
nbnd = 20,
noinv = .true.,
nosym = .true.,
/
&ELECTRONS
diagonalization='cg',
conv_thr = 1.0e-12,
mixing_beta = 0.3,
diago_full_acc = .true.,
/
ATOMIC_SPECIES
Ag 196.96657 Ag_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS alat
Ag 0.00 0.00 0.00
K_POINTS (crystal)
15
0.0 0.0 0.0 1.0
0.0 0.0 0.5 1.0
0.0 0.5 0.0 1.0
0.0 0.5 0.5 1.0
0.5 0.0 0.0 1.0
0.5 0.0 0.5 1.0
0.5 0.5 0.0 1.0
0.5 0.5 0.5 1.0
0.0 0.0 1.0 1.0
0.0 1.0 0.0 1.0
1.0 0.0 0.0 1.0
1.0 1.0 0.0 1.0
1.0 0.0 1.0 1.0
0.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0
EOF
$ECHO " running the nscf calculation for Ag...\c"
$PW_COMMAND < ag_nscf.in > ag_nscf.out
check_failure $?
$ECHO " done"
# simple calculation
cat > ag_simple.in << EOF
&inputsimple
prefix='ag'
outdir='$TMP_DIR/'
calc_mode=1
num_nbndv=9
num_val=9
num_cond=11
s_bands=0.01
nkpoints(1)=10
nkpoints(2)=10
nkpoints(3)=10
nonlocal_commutator=.false.
/
EOF
$ECHO " running the simple calculation for Ag...\c"
$SIMPLE_COMMAND < ag_simple.in > ag_simple.out
check_failure $?
$ECHO " done"
# simple_ip calculation
cat > ag_simple_ip.in << EOF
&inputsimpleip
simpleip_in%prefix = 'ag'
simpleip_in%outdir = '$TMP_DIR/'
simpleip_in%interp_grid(1) = 20
simpleip_in%interp_grid(2) = 20
simpleip_in%interp_grid(3) = 20
simpleip_in%fermi_degauss = 0.02205
simpleip_in%fermi_ngauss = -1
simpleip_in%drude_degauss = 0.0142
simpleip_in%wmin = 0.0
simpleip_in%wmax = 0.735
simpleip_in%nw = 1000
simpleip_in%inter_broadening = 0.0142
simpleip_in%intra_broadening = 0.0142
simpleip_in%nonlocal_commutator=.false.
simpleip_in%nonlocal_interpolation=.true.
/
EOF
$ECHO " running the simple_ip calculation for Ag...\c"
$SIMPLEIP_COMMAND < ag_simple_ip.in > ag_simple_ip.out
check_failure $?
$ECHO " done"
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR : done"
|
