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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 molecular dynamics"
$ECHO "simulation of SiO2."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="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 \
http://www.quantum-espresso.org/pseudo/1.3/UPF/$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/*
$ECHO " done"
# molecular dynamics calculation
cat > sio2.cp.start.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>
<input calculation="cp">
<cell type="qecell">
<qecell ibrav="8" alat="9.28990">
<real rank="1" n1="5">
1.73206 1.09955 0.0 0.0 0.0
</real>
</qecell>
</cell>
<atomic_species ntyp="2">
<specie name="O">
<property name="mass">
<real>16.00</real>
</property>
<property name="pseudofile">
<string>O.pz-rrkjus.UPF</string>
</property>
<property name="ion_radius">
<real>1.0</real>
</property>
</specie>
<specie name="Si">
<property name="mass">
<real>28.00</real>
</property>
<property name="pseudofile">
<string>Si.pz-vbc.UPF</string>
</property>
<property name="ion_radius">
<real>1.0</real>
</property>
</specie>
</atomic_species>
<atomic_list units="bohr" nat="18" >
<atom name="O">
<position>
<real rank="1" n1="3">
3.18829368 14.83237039 1.22882961
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
7.83231469 6.78704039 1.22882961
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
2.07443467 5.99537992 4.73758250
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
6.72031366 14.04231898 4.73758250
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
3.96307134 11.26989826 7.87860582
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
8.60802134 3.22295920 7.87860582
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
3.96307134 4.81915267 9.14625133
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
8.60802134 12.86448267 9.14625133
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
3.18736469 1.25668055 5.58029607
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
7.83324368 9.30201055 5.58029607
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
2.07536366 10.09206195 2.07358613
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
6.71938467 2.04673195 2.07358613
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
0.28891589 8.04533000 3.40456284
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
4.93386589 0.00000000 3.40456284
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
2.13389003 12.27717358 -0.04188031
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
6.77884003 4.23184358 -0.04188031
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
2.13389003 3.81348642 6.85202747
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
6.77884003 11.85881642 6.85202747
</real>
</position>
</atom>
</atomic_list>
<field name="InputOutput">
<parameter name="pseudo_dir">
<string>
$PSEUDO_DIR/
</string>
</parameter>
<parameter name="outdir">
<string>
$TMP_DIR/
</string>
</parameter>
<parameter name="restart_mode">
<string>
from_scratch
</string>
</parameter>
<parameter name="iprint">
<integer>
20
</integer>
</parameter>
<parameter name="startingwfc">
<string>
random
</string>
</parameter>
</field>
<field name="Numerics">
<parameter name="ecutwfc">
<real>
20.0
</real>
</parameter>
<parameter name="ecutrho">
<real>
150.0
</real>
</parameter>
</field>
<field name="Options">
<parameter name="nbnd">
<integer>
48
</integer>
</parameter>
<parameter name="qcutz">
<real>
150.0
</real>
</parameter>
<parameter name="q2sigma">
<real>
2.0
</real>
</parameter>
<parameter name="ecfixed">
<real>
16.0
</real>
</parameter>
</field>
<field name="Fields">
<parameter name="nspin">
<integer>
1
</integer>
</parameter>
</field>
<field name="CP">
<!--nstep, dt e ion_dynamics esistono anche nel PW ma nn sapevo in che field metterli -->
<parameter name="nstep">
<integer>
20
</integer>
</parameter>
<parameter name="dt">
<real>
5.0
</real>
</parameter>
<parameter name="ion_dynamics">
<string>
none
</string>
</parameter>
<!-- Da qui in poi esistono solo in CP-->
<parameter name="isave">
<integer>
20
</integer>
</parameter>
<parameter name="nr1b">
<integer>
16
</integer>
</parameter>
<parameter name="nr2b">
<integer>
16
</integer>
</parameter>
<parameter name="nr3b">
<integer>
16
</integer>
</parameter>
<parameter name="electron_dynamics">
<string>
damp
</string>
</parameter>
<parameter name="electron_damping">
<real>
0.2
</real>
</parameter>
<parameter name="emass">
<real>
700.0
</real>
</parameter>
<parameter name="emass_cutoff">
<real>
3.0
</real>
</parameter>
<parameter name="ndr">
<integer>
90
</integer>
</parameter>
<parameter name="ndw">
<integer>
91
</integer>
</parameter>
<parameter name="ampre">
<real>
0.01
</real>
</parameter>
</field>
</input>
EOF
$ECHO " running the calculation with fixed ions...\c"
$CP_COMMAND < sio2.cp.start.xml > sio2.cp.start.out
check_failure $?
$ECHO " done"
# molecular dynamics calculation
cat > sio2.cp.restart.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>
<input calculation="cp">
<cell type="qecell">
<qecell ibrav="8" alat="9.28990">
<real rank="1" n1="5">
1.73206 1.09955 0.0 0.0 0.0
</real>
</qecell>
</cell>
<atomic_species ntyp="2">
<specie name="O">
<property name="mass">
<real>16.00</real>
</property>
<property name="pseudofile">
<string>O.pz-rrkjus.UPF</string>
</property>
<property name="ion_radius">
<real>1.0</real>
</property>
</specie>
<specie name="Si">
<property name="mass">
<real>28.00</real>
</property>
<property name="pseudofile">
<string>Si.pz-vbc.UPF</string>
</property>
<property name="ion_radius">
<real>1.0</real>
</property>
</specie>
</atomic_species>
<atomic_list units="bohr" nat="18" >
<atom name="O">
<position>
<real rank="1" n1="3">
3.18829368 14.83237039 1.22882961
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
7.83231469 6.78704039 1.22882961
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
2.07443467 5.99537992 4.73758250
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
6.72031366 14.04231898 4.73758250
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
3.96307134 11.26989826 7.87860582
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
8.60802134 3.22295920 7.87860582
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
3.96307134 4.81915267 9.14625133
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
8.60802134 12.86448267 9.14625133
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
3.18736469 1.25668055 5.58029607
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
7.83324368 9.30201055 5.58029607
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
2.07536366 10.09206195 2.07358613
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
6.71938467 2.04673195 2.07358613
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
0.28891589 8.04533000 3.40456284
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
4.93386589 0.00000000 3.40456284
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
2.13389003 12.27717358 -0.04188031
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
6.77884003 4.23184358 -0.04188031
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
2.13389003 3.81348642 6.85202747
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
6.77884003 11.85881642 6.85202747
</real>
</position>
</atom>
</atomic_list>
<field name="InputOutput">
<parameter name="pseudo_dir">
<string>
$PSEUDO_DIR/
</string>
</parameter>
<parameter name="outdir">
<string>
$TMP_DIR/
</string>
</parameter>
<parameter name="restart_mode">
<string>
reset_counters
</string>
</parameter>
<parameter name="iprint">
<integer>
50
</integer>
</parameter>
</field>
<field name="Numerics">
<parameter name="ecutwfc">
<real>
20.0
</real>
</parameter>
<parameter name="ecutrho">
<real>
150.0
</real>
</parameter>
</field>
<field name="Options">
<parameter name="nbnd">
<integer>
48
</integer>
</parameter>
<parameter name="qcutz">
<real>
150.0
</real>
</parameter>
<parameter name="q2sigma">
<real>
2.0
</real>
</parameter>
<parameter name="ecfixed">
<real>
16.0
</real>
</parameter>
</field>
<field name="Fields">
<parameter name="nspin">
<integer>
1
</integer>
</parameter>
</field>
<field name="CP">
<!--nstep, dt e ion_dynamics esistono anche nel PW ma nn sapevo in che field metterli -->
<parameter name="nstep">
<integer>
50
</integer>
</parameter>
<parameter name="dt">
<real>
15.0
</real>
</parameter>
<parameter name="ion_dynamics">
<string>
none
</string>
</parameter>
<!-- Da qui in poi esistono solo in CP-->
<parameter name="isave">
<integer>
50
</integer>
</parameter>
<parameter name="nr1b">
<integer>
16
</integer>
</parameter>
<parameter name="nr2b">
<integer>
16
</integer>
</parameter>
<parameter name="nr3b">
<integer>
16
</integer>
</parameter>
<parameter name="electron_dynamics">
<string>
damp
</string>
</parameter>
<parameter name="electron_damping">
<real>
0.2
</real>
</parameter>
<parameter name="emass">
<real>
700.0
</real>
</parameter>
<parameter name="emass_cutoff">
<real>
3.0
</real>
</parameter>
<parameter name="ndr">
<integer>
91
</integer>
</parameter>
<parameter name="ndw">
<integer>
92
</integer>
</parameter>
</field>
</input>
EOF
$ECHO " running the calculation with fixed ions, restart...\c"
$CP_COMMAND < sio2.cp.restart.xml > sio2.cp.restart.out
check_failure $?
$ECHO " done"
# molecular dynamics calculation
cat > sio2.vc-cp.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>
<input calculation="vc-cp">
<cell type="qecell">
<qecell ibrav="8" alat="9.28990">
<real rank="1" n1="5">
1.73206 1.09955 0.0 0.0 0.0
</real>
</qecell>
</cell>
<atomic_species ntyp="2">
<specie name="O">
<property name="mass">
<real>16.00</real>
</property>
<property name="pseudofile">
<string>O.pz-rrkjus.UPF</string>
</property>
<property name="ion_radius">
<real>1.0</real>
</property>
</specie>
<specie name="Si">
<property name="mass">
<real>28.00</real>
</property>
<property name="pseudofile">
<string>Si.pz-vbc.UPF</string>
</property>
<property name="ion_radius">
<real>1.0</real>
</property>
</specie>
</atomic_species>
<atomic_list units="bohr" nat="18" >
<atom name="O">
<position>
<real rank="1" n1="3">
3.18829368 14.83237039 1.22882961
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
7.83231469 6.78704039 1.22882961
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
2.07443467 5.99537992 4.73758250
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
6.72031366 14.04231898 4.73758250
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
3.96307134 11.26989826 7.87860582
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
8.60802134 3.22295920 7.87860582
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
3.96307134 4.81915267 9.14625133
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
8.60802134 12.86448267 9.14625133
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
3.18736469 1.25668055 5.58029607
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
7.83324368 9.30201055 5.58029607
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
2.07536366 10.09206195 2.07358613
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
6.71938467 2.04673195 2.07358613
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
0.28891589 8.04533000 3.40456284
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
4.93386589 0.00000000 3.40456284
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
2.13389003 12.27717358 -0.04188031
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
6.77884003 4.23184358 -0.04188031
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
2.13389003 3.81348642 6.85202747
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
6.77884003 11.85881642 6.85202747
</real>
</position>
</atom>
</atomic_list>
<field name="InputOutput">
<parameter name="pseudo_dir">
<string>
$PSEUDO_DIR/
</string>
</parameter>
<parameter name="outdir">
<string>
$TMP_DIR/
</string>
</parameter>
<parameter name="restart_mode">
<string>
reset_counters
</string>
</parameter>
<parameter name="iprint">
<integer>
10
</integer>
</parameter>
</field>
<field name="Numerics">
<parameter name="ecutwfc">
<real>
20.0
</real>
</parameter>
<parameter name="ecutrho">
<real>
150.0
</real>
</parameter>
</field>
<field name="Options">
<parameter name="nbnd">
<integer>
48
</integer>
</parameter>
<parameter name="qcutz">
<real>
150.0
</real>
</parameter>
<parameter name="q2sigma">
<real>
2.0
</real>
</parameter>
<parameter name="ecfixed">
<real>
16.0
</real>
</parameter>
</field>
<field name="Fields">
<parameter name="nspin">
<integer>
1
</integer>
</parameter>
</field>
<field name="VC-MD">
<parameter name="nstep">
<integer>
10
</integer>
</parameter>
<parameter name="cell_dynamics">
<string>
pr
</string>
</parameter>
<parameter name="press">
<real>
1.0
</real>
</parameter>
</field>
<field name="CP">
<!--dt, ion_dynamics, ion_temperature e tempw esistono
anche nel PW ma nn sapevo in che field metterli -->
<parameter name="dt">
<real>
12.0
</real>
</parameter>
<parameter name="ion_dynamics">
<string>
verlet
</string>
</parameter>
<parameter name="ion_temperature">
<string>
nose
</string>
</parameter>
<parameter name="tempw">
<real>
300.0
</real>
</parameter>
<!-- Da qui in poi esistono solo in CP-->
<parameter name="isave">
<integer>
10
</integer>
</parameter>
<parameter name="nr1b">
<integer>
16
</integer>
</parameter>
<parameter name="nr2b">
<integer>
16
</integer>
</parameter>
<parameter name="nr3b">
<integer>
16
</integer>
</parameter>
<parameter name="electron_dynamics">
<string>
verlet
</string>
</parameter>
<parameter name="emass">
<real>
700.0
</real>
</parameter>
<parameter name="emass_cutoff">
<real>
3.0
</real>
</parameter>
<parameter name="ndr">
<integer>
92
</integer>
</parameter>
<parameter name="ndw">
<integer>
93
</integer>
</parameter>
<parameter name="ortho_max">
<integer>
30
</integer>
</parameter>
<parameter name="fnosep">
<real rank="1" n1="4">
6.6666
6.6666
6.6666
6.6666
</real>
</parameter>
<parameter name="cell_temperature">
<string>
nose
</string>
</parameter>
<parameter name="temph">
<real>
300.0
</real>
</parameter>
<parameter name="fnoseh">
<real>
8.6071
</real>
</parameter>
</field>
</input>
EOF
$ECHO " running the variable-cell calculation...\c"
$CP_COMMAND < sio2.vc-cp.xml > sio2.vc-cp.out
check_failure $?
$ECHO " done"
# molecular dynamics calculation
cat > sio2.vc-cp.restart.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>
<input calculation="vc-cp">
<cell type="qecell">
<qecell ibrav="8" alat="9.28990">
<real rank="1" n1="5">
1.73206 1.09955 0.0 0.0 0.0
</real>
</qecell>
</cell>
<atomic_species ntyp="2">
<specie name="O">
<property name="mass">
<real>16.00</real>
</property>
<property name="pseudofile">
<string>O.pz-rrkjus.UPF</string>
</property>
<property name="ion_radius">
<real>1.0</real>
</property>
</specie>
<specie name="Si">
<property name="mass">
<real>28.00</real>
</property>
<property name="pseudofile">
<string>Si.pz-vbc.UPF</string>
</property>
<property name="ion_radius">
<real>1.0</real>
</property>
</specie>
</atomic_species>
<atomic_list units="bohr" nat="18" >
<atom name="O">
<position>
<real rank="1" n1="3">
3.18829368 14.83237039 1.22882961
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
7.83231469 6.78704039 1.22882961
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
2.07443467 5.99537992 4.73758250
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
6.72031366 14.04231898 4.73758250
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
3.96307134 11.26989826 7.87860582
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
8.60802134 3.22295920 7.87860582
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
3.96307134 4.81915267 9.14625133
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
8.60802134 12.86448267 9.14625133
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
3.18736469 1.25668055 5.58029607
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
7.83324368 9.30201055 5.58029607
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
2.07536366 10.09206195 2.07358613
</real>
</position>
</atom>
<atom name="O">
<position>
<real rank="1" n1="3">
6.71938467 2.04673195 2.07358613
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
0.28891589 8.04533000 3.40456284
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
4.93386589 0.00000000 3.40456284
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
2.13389003 12.27717358 -0.04188031
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
6.77884003 4.23184358 -0.04188031
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
2.13389003 3.81348642 6.85202747
</real>
</position>
</atom>
<atom name="Si">
<position>
<real rank="1" n1="3">
6.77884003 11.85881642 6.85202747
</real>
</position>
</atom>
</atomic_list>
<field name="InputOutput">
<parameter name="pseudo_dir">
<string>
$PSEUDO_DIR/
</string>
</parameter>
<parameter name="outdir">
<string>
$TMP_DIR/
</string>
</parameter>
<parameter name="restart_mode">
<string>
reset_counters
</string>
</parameter>
<parameter name="iprint">
<integer>
10
</integer>
</parameter>
</field>
<field name="Numerics">
<parameter name="ecutwfc">
<real>
20.0
</real>
</parameter>
<parameter name="ecutrho">
<real>
150.0
</real>
</parameter>
</field>
<field name="Options">
<parameter name="nbnd">
<integer>
48
</integer>
</parameter>
<parameter name="qcutz">
<real>
150.0
</real>
</parameter>
<parameter name="q2sigma">
<real>
2.0
</real>
</parameter>
<parameter name="ecfixed">
<real>
16.0
</real>
</parameter>
</field>
<field name="Fields">
<parameter name="nspin">
<integer>
1
</integer>
</parameter>
</field>
<field name="VC-MD">
<parameter name="nstep">
<integer>
10
</integer>
</parameter>
<parameter name="cell_dynamics">
<string>
pr
</string>
</parameter>
<parameter name="press">
<real>
1.0
</real>
</parameter>
</field>
<field name="CP">
<!--dt, ion_dynamics, ion_temperature e tempw esistono
anche nel PW ma nn sapevo in che field metterli -->
<parameter name="dt">
<real>
12.0
</real>
</parameter>
<parameter name="ion_dynamics">
<string>
verlet
</string>
</parameter>
<parameter name="ion_temperature">
<string>
nose
</string>
</parameter>
<parameter name="tempw">
<real>
300.0
</real>
</parameter>
<!-- Da qui in poi esistono solo in CP-->
<parameter name="isave">
<integer>
10
</integer>
</parameter>
<parameter name="nr1b">
<integer>
16
</integer>
</parameter>
<parameter name="nr2b">
<integer>
16
</integer>
</parameter>
<parameter name="nr3b">
<integer>
16
</integer>
</parameter>
<parameter name="electron_dynamics">
<string>
verlet
</string>
</parameter>
<parameter name="emass">
<real>
700.0
</real>
</parameter>
<parameter name="emass_cutoff">
<real>
3.0
</real>
</parameter>
<parameter name="ndr">
<integer>
93
</integer>
</parameter>
<parameter name="ndw">
<integer>
94
</integer>
</parameter>
<parameter name="ortho_max">
<integer>
30
</integer>
</parameter>
<parameter name="fnosep">
<real rank="1" n1="4">
6.6666
6.6666
6.6666
6.6666
</real>
</parameter>
<parameter name="cell_temperature">
<string>
nose
</string>
</parameter>
<parameter name="temph">
<real>
300.0
</real>
</parameter>
<parameter name="fnoseh">
<real>
8.6071
</real>
</parameter>
</field>
</input>
EOF
$ECHO " running the variable-cell calculation, restart...\c"
$CP_COMMAND < sio2.vc-cp.restart.xml > sio2.vc-cp.restart.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR : done"
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