mirror of https://gitlab.com/QEF/q-e.git
244 lines
6.7 KiB
Bash
Executable File
244 lines
6.7 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 pw.x can restart from cp.x data and viceversa."
|
|
|
|
# set the needed environment variables
|
|
. ../../../environment_variables
|
|
|
|
# required executables and pseudopotentials
|
|
BIN_LIST="pw.x cp.x"
|
|
PSEUDO_LIST="Si.pz-vbc.UPF O.pz-rrkjus.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
|
|
$ECHO " done"
|
|
|
|
# how to run executables
|
|
CP_COMMAND="$PARA_PREFIX $BIN_DIR/cp.x $PARA_POSTFIX"
|
|
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
|
$ECHO
|
|
$ECHO " running cp.x as: $CP_COMMAND"
|
|
$ECHO " running pw.x as: $PW_COMMAND"
|
|
$ECHO
|
|
|
|
# clean TMP_DIR
|
|
$ECHO " cleaning $TMP_DIR...\c"
|
|
rm -rf $TMP_DIR/cp*
|
|
$ECHO " done"
|
|
|
|
# molecular dynamics calculation
|
|
cat > sio2.cp.start.in << EOF
|
|
&control
|
|
calculation='cp',
|
|
restart_mode='from_scratch',
|
|
nstep=20, iprint=20, isave=20,
|
|
dt=5.0,
|
|
ndr=90, ndw=91,
|
|
pseudo_dir='$PSEUDO_DIR/',
|
|
outdir='$TMP_DIR/',
|
|
disk_io='high',
|
|
/
|
|
&system
|
|
ibrav=8, celldm(1)=9.28990, celldm(2)=1.73206, celldm(3)=1.09955,
|
|
nat=18, ntyp=2, nbnd=48, nspin=1,
|
|
ecutwfc=20.0, ecutrho=150.0,
|
|
nr1b=16, nr2b=16, nr3b=16,
|
|
qcutz=150., q2sigma=2.0, ecfixed=16.0,
|
|
/
|
|
&electrons
|
|
electron_dynamics='damp', electron_damping=0.2,
|
|
startingwfc='random', ampre=0.01,
|
|
emass=700., emass_cutoff=3.,
|
|
/
|
|
&ions
|
|
ion_dynamics='none',
|
|
ion_radius(1)=1.0, ion_radius(2)=1.0,
|
|
/
|
|
ATOMIC_SPECIES
|
|
O 16.00 O.pz-rrkjus.UPF
|
|
Si 28.00 Si.pz-vbc.UPF
|
|
ATOMIC_POSITIONS bohr
|
|
O 3.18829368 14.83237039 1.22882961
|
|
O 7.83231469 6.78704039 1.22882961
|
|
O 2.07443467 5.99537992 4.73758250
|
|
O 6.72031366 14.04231898 4.73758250
|
|
O 3.96307134 11.26989826 7.87860582
|
|
O 8.60802134 3.22295920 7.87860582
|
|
O 3.96307134 4.81915267 9.14625133
|
|
O 8.60802134 12.86448267 9.14625133
|
|
O 3.18736469 1.25668055 5.58029607
|
|
O 7.83324368 9.30201055 5.58029607
|
|
O 2.07536366 10.09206195 2.07358613
|
|
O 6.71938467 2.04673195 2.07358613
|
|
Si 0.28891589 8.04533000 3.40456284
|
|
Si 4.93386589 0.00000000 3.40456284
|
|
Si 2.13389003 12.27717358 -0.04188031
|
|
Si 6.77884003 4.23184358 -0.04188031
|
|
Si 2.13389003 3.81348642 6.85202747
|
|
Si 6.77884003 11.85881642 6.85202747
|
|
EOF
|
|
$ECHO " Starting the cp.x calculation (with fixed ions)...\c"
|
|
$CP_COMMAND -input sio2.cp.start.in > sio2.cp.start.out
|
|
$ECHO " done"
|
|
|
|
#
|
|
# Total energy self consistent run
|
|
#
|
|
cat > sio2.pw.restart.in << EOF
|
|
&control
|
|
calculation='scf',
|
|
restart_mode='restart',
|
|
prefix = 'cp_91'
|
|
pseudo_dir='$PSEUDO_DIR/',
|
|
outdir='$TMP_DIR/',
|
|
/
|
|
&system
|
|
ibrav=8, celldm(1)=9.28990, celldm(2)=1.73206, celldm(3)=1.09955,
|
|
nat=18, ntyp=2, nbnd=48, nspin=1,
|
|
ecutwfc=20.0, ecutrho=150.0,
|
|
qcutz=150., q2sigma=2.0, ecfixed=16.0,
|
|
/
|
|
&electrons
|
|
mixing_beta = 0.3
|
|
startingpot='file', startingwfc='file'
|
|
/
|
|
ATOMIC_SPECIES
|
|
O 16.00 O.pz-rrkjus.UPF
|
|
Si 28.00 Si.pz-vbc.UPF
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 3.18829368 14.83237039 1.22882961
|
|
O 7.83231469 6.78704039 1.22882961
|
|
O 2.07443467 5.99537992 4.73758250
|
|
O 6.72031366 14.04231898 4.73758250
|
|
O 3.96307134 11.26989826 7.87860582
|
|
O 8.60802134 3.22295920 7.87860582
|
|
O 3.96307134 4.81915267 9.14625133
|
|
O 8.60802134 12.86448267 9.14625133
|
|
O 3.18736469 1.25668055 5.58029607
|
|
O 7.83324368 9.30201055 5.58029607
|
|
O 2.07536366 10.09206195 2.07358613
|
|
O 6.71938467 2.04673195 2.07358613
|
|
Si 0.28891589 8.04533000 3.40456284
|
|
Si 4.93386589 0.00000000 3.40456284
|
|
Si 2.13389003 12.27717358 -0.04188031
|
|
Si 6.77884003 4.23184358 -0.04188031
|
|
Si 2.13389003 3.81348642 6.85202747
|
|
Si 6.77884003 11.85881642 6.85202747
|
|
K_POINTS (gamma)
|
|
EOF
|
|
$ECHO " continuing SCF calculation with pw.x...\c"
|
|
$PW_COMMAND -input sio2.pw.restart.in > sio2.pw.restart.out
|
|
$ECHO " done"
|
|
|
|
|
|
rm -rf $TMP_DIR/cp_91.save/wfcm1.dat
|
|
# molecular dynamics calculation
|
|
cat > sio2.cp.restart.in << EOF
|
|
&control
|
|
calculation='cp',
|
|
restart_mode='reset_counters',
|
|
nstep=50, iprint=50, isave=50,
|
|
dt=15.0,
|
|
ndr=91, ndw=92,
|
|
pseudo_dir='$PSEUDO_DIR/',
|
|
outdir='$TMP_DIR/',
|
|
/
|
|
&system
|
|
ibrav=8, celldm(1)=9.28990, celldm(2)=1.73206, celldm(3)=1.09955,
|
|
nat=18, ntyp=2, nbnd=48, nspin=1,
|
|
ecutwfc=20.0, ecutrho=150.0,
|
|
nr1b=16, nr2b=16, nr3b=16,
|
|
qcutz=150., q2sigma=2.0, ecfixed=16.0,
|
|
/
|
|
&electrons
|
|
electron_dynamics='damp', electron_damping=0.2,
|
|
emass=700., emass_cutoff=3.,
|
|
/
|
|
&ions
|
|
ion_dynamics='none',
|
|
ion_radius(1)=1.0, ion_radius(2)=1.0,
|
|
/
|
|
ATOMIC_SPECIES
|
|
O 16.00 O.pz-rrkjus.UPF
|
|
Si 28.00 Si.pz-vbc.UPF
|
|
ATOMIC_POSITIONS bohr
|
|
O 3.18829368 14.83237039 1.22882961
|
|
O 7.83231469 6.78704039 1.22882961
|
|
O 2.07443467 5.99537992 4.73758250
|
|
O 6.72031366 14.04231898 4.73758250
|
|
O 3.96307134 11.26989826 7.87860582
|
|
O 8.60802134 3.22295920 7.87860582
|
|
O 3.96307134 4.81915267 9.14625133
|
|
O 8.60802134 12.86448267 9.14625133
|
|
O 3.18736469 1.25668055 5.58029607
|
|
O 7.83324368 9.30201055 5.58029607
|
|
O 2.07536366 10.09206195 2.07358613
|
|
O 6.71938467 2.04673195 2.07358613
|
|
Si 0.28891589 8.04533000 3.40456284
|
|
Si 4.93386589 0.00000000 3.40456284
|
|
Si 2.13389003 12.27717358 -0.04188031
|
|
Si 6.77884003 4.23184358 -0.04188031
|
|
Si 2.13389003 3.81348642 6.85202747
|
|
Si 6.77884003 11.85881642 6.85202747
|
|
EOF
|
|
$ECHO " restarting calculation with cp.x ...\c"
|
|
$CP_COMMAND -input sio2.cp.restart.in > sio2.cp.restart.out
|
|
$ECHO " done"
|
|
|
|
$ECHO
|
|
$ECHO "$EXAMPLE_DIR : done"
|