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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 cp.x to perform"
$ECHO "Born-Oppenheimer molecular dynamics using the"
$ECHO "conjugate gradient minimization of the electronic"
$ECHO "states. It shows also the use of ensemble-DFT"
$ECHO "for metallic systems."
$ECHO "The example shows a Si dimer"
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="cp.x"
PSEUDO_LIST="Si.pbe-rrkj.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"
$ECHO
$ECHO " running cp.x as: $CP_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/cp*
$ECHO " done"
# molecular dynamics calculation
cat > si2.ensemble-dyn.in << EOF
&CONTROL
calculation = 'cp',
restart_mode = 'from_scratch',
nstep = 5,
iprint = 10,
isave = 10,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 10.0d0,
prefix = 'Si_dimer',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&SYSTEM
ibrav = 8,
celldm(1) = 10.,
celldm(2) = 1.0,
celldm(3) = 1.5,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nbnd=8,
nat =2,
ntyp =1,
ecutwfc = 15,
ecutrho = 60,
nr1b=20,nr2b=20,nr3b=20
occupations = 'ensemble',
smearing='fd',
degauss=0.025,
nspin=1,
/
&ELECTRONS
emass = 1000.d0,
emass_cutoff = 4.d0,
orthogonalization = 'Gram-Schmidt',
startingwfc = 'random',
ampre = 0.02,
n_inner = 8,
tcg = .true.,
passop=0.3,
maxiter = 250,
conv_thr=1.d-6
/
&IONS
ion_dynamics = 'damp',
ion_damping = 0.,
ion_positions = 'from_input',
greasp=1.0,
ion_radius(1) = 0.8d0,
ion_temperature = 'not_controlled',
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS (bohr)
Si 0. 0. 0. 1 1 1
Si 0. 0. 5.5 1 1 1
EOF
$ECHO " running the calculation BO-MD for Si-dimer...\c"
$CP_COMMAND < si2.ensemble-dyn.in > si2.ensemble-dyn.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR : done"
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