mirror of https://gitlab.com/QEF/q-e.git
336 lines
7.4 KiB
Bash
Executable File
336 lines
7.4 KiB
Bash
Executable File
#!/bin/sh
|
|
|
|
# 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 pw.x and ph.x to calculate phonon"
|
|
$ECHO "frequencies at Gamma and X for Si and C in the diamond structure and"
|
|
$ECHO "for fcc-Ni."
|
|
|
|
# set the needed environment variables
|
|
. ../../../environment_variables
|
|
|
|
# required executables and pseudopotentials
|
|
BIN_LIST="pw.x ph.x"
|
|
PSEUDO_LIST="Si.pz-vbc.UPF C.pz-rrkjus.UPF Ni.pbe-nd-rrkjus.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 $PARA_POSTFIX"
|
|
PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"
|
|
$ECHO
|
|
$ECHO " running pw.x as: $PW_COMMAND"
|
|
$ECHO " running ph.x as: $PH_COMMAND"
|
|
$ECHO
|
|
|
|
# clean TMP_DIR
|
|
$ECHO " cleaning $TMP_DIR...\c"
|
|
rm -rf $TMP_DIR/silicon*
|
|
rm -rf $TMP_DIR/_ph0/silicon*
|
|
$ECHO " done"
|
|
|
|
# self-consistent calculation
|
|
cat > si.scf.in << EOF
|
|
&control
|
|
calculation='scf',
|
|
restart_mode='from_scratch',
|
|
prefix='silicon'
|
|
pseudo_dir = '$PSEUDO_DIR/',
|
|
outdir='$TMP_DIR/'
|
|
/
|
|
&system
|
|
ibrav = 2, celldm(1) =10.20, nat= 2, ntyp= 1,
|
|
ecutwfc = 18.0
|
|
/
|
|
&electrons
|
|
mixing_beta = 0.7
|
|
conv_thr = 1.0d-8
|
|
/
|
|
ATOMIC_SPECIES
|
|
Si 28.086 Si.pz-vbc.UPF
|
|
ATOMIC_POSITIONS (alat)
|
|
Si 0.00 0.00 0.00
|
|
Si 0.25 0.25 0.25
|
|
K_POINTS
|
|
10
|
|
0.1250000 0.1250000 0.1250000 1.00
|
|
0.1250000 0.1250000 0.3750000 3.00
|
|
0.1250000 0.1250000 0.6250000 3.00
|
|
0.1250000 0.1250000 0.8750000 3.00
|
|
0.1250000 0.3750000 0.3750000 3.00
|
|
0.1250000 0.3750000 0.6250000 6.00
|
|
0.1250000 0.3750000 0.8750000 6.00
|
|
0.1250000 0.6250000 0.6250000 3.00
|
|
0.3750000 0.3750000 0.3750000 1.00
|
|
0.3750000 0.3750000 0.6250000 3.00
|
|
EOF
|
|
$ECHO " running the scf calculation for Si...\c"
|
|
$PW_COMMAND < si.scf.in > si.scf.out
|
|
check_failure $?
|
|
$ECHO " done"
|
|
|
|
# phonon calculation at Gamma
|
|
cat > si.phG.in << EOF
|
|
phonons of Si at Gamma
|
|
&inputph
|
|
tr2_ph=1.0d-14,
|
|
prefix='silicon',
|
|
epsil=.true.,
|
|
amass(1)=28.08,
|
|
outdir='$TMP_DIR/',
|
|
fildyn='si.dynG',
|
|
/
|
|
0.0 0.0 0.0
|
|
EOF
|
|
$ECHO " running the phonon calculation at Gamma for Si...\c"
|
|
$PH_COMMAND < si.phG.in > si.phG.out
|
|
$ECHO " done"
|
|
|
|
# phonon calculation at X
|
|
cat > si.phX.in << EOF
|
|
phonons of si at X
|
|
&inputph
|
|
tr2_ph=1.0d-14,
|
|
prefix='silicon',
|
|
amass(1)=28.08,
|
|
outdir='$TMP_DIR/',
|
|
fildyn='siX.dyn',
|
|
/
|
|
1.0 0.0 0.0
|
|
EOF
|
|
$ECHO " running the phonon calculation at X for Si...\c"
|
|
$PH_COMMAND < si.phX.in > si.phX.out
|
|
check_failure $?
|
|
$ECHO " done"
|
|
|
|
# self-consistent calculation
|
|
cat > si.scf.in << EOF
|
|
&control
|
|
calculation='scf',
|
|
restart_mode='from_scratch',
|
|
prefix='silicon'
|
|
pseudo_dir = '$PSEUDO_DIR/',
|
|
outdir='$TMP_DIR/'
|
|
/
|
|
&system
|
|
ibrav = 2, celldm(1) =10.20, nat= 2, ntyp= 1,
|
|
ecutwfc = 18.0
|
|
/
|
|
&electrons
|
|
mixing_beta = 0.7
|
|
conv_thr = 1.0d-8
|
|
/
|
|
ATOMIC_SPECIES
|
|
Si 28.086 Si.pz-vbc.UPF
|
|
ATOMIC_POSITIONS (alat)
|
|
Si 0.00 0.00 0.00
|
|
Si 0.25 0.25 0.25
|
|
K_POINTS
|
|
10
|
|
0.1250000 0.1250000 0.1250000 1.00
|
|
0.1250000 0.1250000 0.3750000 3.00
|
|
0.1250000 0.1250000 0.6250000 3.00
|
|
0.1250000 0.1250000 0.8750000 3.00
|
|
0.1250000 0.3750000 0.3750000 3.00
|
|
0.1250000 0.3750000 0.6250000 6.00
|
|
0.1250000 0.3750000 0.8750000 6.00
|
|
0.1250000 0.6250000 0.6250000 3.00
|
|
0.3750000 0.3750000 0.3750000 1.00
|
|
0.3750000 0.3750000 0.6250000 3.00
|
|
EOF
|
|
$ECHO " running the scf calculation for Si again...\c"
|
|
$PW_COMMAND < si.scf.in > si.scf.out
|
|
check_failure $?
|
|
$ECHO " done"
|
|
# single mode phonon calculation at X
|
|
cat > si.phXsingle.in << EOF
|
|
phonons of si at X, single mode
|
|
&inputph
|
|
tr2_ph=1.0d-14,
|
|
prefix='silicon',
|
|
amass(1)=28.08,
|
|
outdir='$TMP_DIR/'
|
|
modenum=3
|
|
/
|
|
1.0 0.0 0.0
|
|
EOF
|
|
$ECHO " running the phonon calculation for Si at X for a single mode...\c"
|
|
$PH_COMMAND < si.phXsingle.in > si.phXsingle.out
|
|
check_failure $?
|
|
$ECHO " done"
|
|
|
|
# clean TMP_DIR
|
|
$ECHO " cleaning $TMP_DIR...\c"
|
|
rm -rf $TMP_DIR/carbon*
|
|
rm -rf $TMP_DIR/_ph0/carbon*
|
|
$ECHO " done"
|
|
|
|
# self-consistent calculation for C with US-PP
|
|
cat > c.scf.in << EOF
|
|
&control
|
|
calculation='scf',
|
|
restart_mode='from_scratch',
|
|
prefix='carbon',
|
|
pseudo_dir = '$PSEUDO_DIR/',
|
|
outdir='$TMP_DIR/'
|
|
/
|
|
&system
|
|
ibrav = 2, celldm(1) =6.74, nat= 2, ntyp= 1,
|
|
nr1=32,
|
|
nr2=32,
|
|
nr3=32,
|
|
ecutwfc = 27.0
|
|
ecutrho = 300.0
|
|
/
|
|
&electrons
|
|
mixing_beta = 0.7
|
|
conv_thr = 1.0d-9
|
|
/
|
|
ATOMIC_SPECIES
|
|
C 12.0107 C.pz-rrkjus.UPF
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.00 0.00 0.00
|
|
C 0.25 0.25 0.25
|
|
K_POINTS AUTOMATIC
|
|
4 4 4 1 1 1
|
|
EOF
|
|
$ECHO " running the scf calculation for C...\c"
|
|
$PW_COMMAND < c.scf.in > c.scf.out
|
|
check_failure $?
|
|
$ECHO " done"
|
|
|
|
# phonon calculation at G
|
|
cat > c.phG.in << EOF
|
|
phonons of C at Gamma
|
|
&inputph
|
|
tr2_ph=1.0d-14,
|
|
epsil=.true.,
|
|
prefix='carbon',
|
|
fildyn='Cg.dyn',
|
|
amass(1)=12.0107,
|
|
outdir='$TMP_DIR/'
|
|
/
|
|
0.0 0.0 0.0
|
|
EOF
|
|
$ECHO " running the phonon calculation for C at Gamma...\c"
|
|
$PH_COMMAND < c.phG.in > c.phG.out
|
|
check_failure $?
|
|
$ECHO " done"
|
|
|
|
# clean TMP_DIR
|
|
$ECHO " cleaning $TMP_DIR...\c"
|
|
rm -rf $TMP_DIR/nickel*
|
|
rm -rf $TMP_DIR/_ph0/nickel*
|
|
$ECHO " done"
|
|
|
|
# self-consistent calculation for Ni with US-PP
|
|
cat > ni.scf.in << EOF
|
|
&control
|
|
calculation='scf'
|
|
restart_mode='from_scratch',
|
|
tprnfor = .true.
|
|
prefix='nickel',
|
|
pseudo_dir = '$PSEUDO_DIR/',
|
|
outdir='$TMP_DIR/'
|
|
/
|
|
&system
|
|
ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1,
|
|
nspin=2,
|
|
starting_magnetization(1)=0.5,
|
|
degauss=0.02,
|
|
smearing='mv',
|
|
occupations='smearing',
|
|
ecutwfc =27.0
|
|
ecutrho =300.0
|
|
/
|
|
&electrons
|
|
conv_thr = 1.0d-8
|
|
mixing_beta = 0.7
|
|
/
|
|
ATOMIC_SPECIES
|
|
Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
|
|
ATOMIC_POSITIONS (alat)
|
|
Ni 0.00 0.00 0.00
|
|
K_POINTS AUTOMATIC
|
|
4 4 4 1 1 1
|
|
EOF
|
|
$ECHO " running the scf calculation for Ni...\c"
|
|
$PW_COMMAND < ni.scf.in > ni.scf.out
|
|
check_failure $?
|
|
$ECHO " done"
|
|
|
|
# phonon calculation at X
|
|
cat > ni.phX.in << EOF
|
|
phonons of Ni at X
|
|
&inputph
|
|
tr2_ph=1.0d-14,
|
|
prefix='nickel',
|
|
amass(1)=58.6934,
|
|
fildyn='niX.dyn',
|
|
outdir='$TMP_DIR/',
|
|
/
|
|
0.0 0.0 1.0
|
|
EOF
|
|
$ECHO " running the phonon calculation at X for Ni...\c"
|
|
$PH_COMMAND < ni.phX.in > ni.phX.out
|
|
check_failure $?
|
|
$ECHO " done"
|
|
|
|
$ECHO
|
|
$ECHO "$EXAMPLE_DIR: done"
|