mirror of https://gitlab.com/QEF/q-e.git
2225 lines
41 KiB
Bash
Executable File
2225 lines
41 KiB
Bash
Executable File
#!/bin/sh
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###############################################################################
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##
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## HIGH VERBOSITY EXAMPLE
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##
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###############################################################################
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# run from directory where this script is
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cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
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EXAMPLE_DIR=`pwd`
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# check whether echo has the -e option
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if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
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$ECHO
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$ECHO "$EXAMPLE_DIR : starting"
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$ECHO
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$ECHO "This example shows how to use cp.x to perform molecular dynamics"
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$ECHO "in the presence of an electric field described through the"
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$ECHO "modern theory of the polarization. The example shows how to"
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$ECHO "calculate high-frequency and static dielectric constants and"
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$ECHO "Born effective charges."
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="cp.x"
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PSEUDO_LIST="O.pz-rrkjus.UPF Mg.pz-n-vbc.UPF"
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$ECHO
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$ECHO " executables directory: $BIN_DIR"
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$ECHO " pseudo directory: $PSEUDO_DIR"
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$ECHO " temporary directory: $TMP_DIR"
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$ECHO " checking that needed directories and files exist...\c"
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# check for directories
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for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
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if test ! -d $DIR ; then
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$ECHO
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$ECHO "ERROR: $DIR not existent or not a directory"
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$ECHO "Aborting"
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exit 1
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fi
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done
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for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
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if test ! -d $DIR ; then
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mkdir $DIR
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fi
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done
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cd $EXAMPLE_DIR/results
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# check for executables
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for FILE in $BIN_LIST ; do
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if test ! -x $BIN_DIR/$FILE ; then
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$ECHO
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$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
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$ECHO "Aborting"
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exit 1
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fi
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done
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# check for pseudopotentials
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for FILE in $PSEUDO_LIST ; do
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if test ! -r $PSEUDO_DIR/$FILE ; then
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$ECHO
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$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
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$WGET $PSEUDO_DIR/$FILE \
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http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null
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fi
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if test $? != 0; then
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$ECHO
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$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
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$ECHO "Aborting"
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exit 1
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fi
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done
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$ECHO " done"
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# how to run executables
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CP_COMMAND="$PARA_PREFIX $BIN_DIR/cp.x $PARA_POSTFIX"
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$ECHO
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$ECHO " running cp.x as: $CP_COMMAND"
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$ECHO
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/*
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$ECHO " done"
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# molecular dynamics calculation
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cat > mgo.cp.cg.xml << EOF
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<?xml version="1.0" encoding="UTF-8"?>
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<input calculation="cp" prefix="mgo">
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<cell type="qecell">
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<qecell ibrav="1" alat="15.912">
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<real rank="1" n1="5">
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0.0 0.0 0.0 0.0 0.0
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</real>
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</qecell>
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</cell>
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<atomic_species ntyp="2">
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<specie name="O">
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<property name="mass">
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<real>12.01</real>
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</property>
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<property name="pseudofile">
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<string>O.pz-rrkjus.UPF</string>
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</property>
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<property name="ion_radius">
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<real>0.8d0</real>
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</property>
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</specie>
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<specie name="Mg">
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<property name="mass">
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<real>24.30</real>
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</property>
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<property name="pseudofile">
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<string>Mg.pz-n-vbc.UPF</string>
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</property>
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</specie>
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</atomic_species>
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<atomic_list units="bohr" nat="64" >
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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0.066300000 0.066300000 0.066300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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4.044300000 4.044300000 0.066300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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4.044300000 0.066300000 4.044300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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0.066300000 4.044300000 4.044300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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0.066300000 0.066300000 8.022300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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4.044300000 4.044300000 8.022300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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4.044300000 0.066300000 12.000300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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0.066300000 4.044300000 12.000300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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0.066300000 8.022300000 0.066300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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4.044300000 12.000300000 0.066300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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4.044300000 8.022300000 4.044300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
|
|
0.066300000 12.000300000 4.044300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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0.066300000 8.022300000 8.022300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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4.044300000 12.000300000 8.022300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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4.044300000 8.022300000 12.000300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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0.066300000 12.000300000 12.000300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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8.022300000 0.066300000 0.066300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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12.000300000 4.044300000 0.066300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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12.000300000 0.066300000 4.044300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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8.022300000 4.044300000 4.044300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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8.022300000 0.066300000 8.022300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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12.000300000 4.044300000 8.022300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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12.000300000 0.066300000 12.000300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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8.022300000 4.044300000 12.000300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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8.022300000 8.022300000 0.066300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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12.000300000 12.000300000 0.066300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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12.000300000 8.022300000 4.044300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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8.022300000 12.000300000 4.044300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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8.022300000 8.022300000 8.022300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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12.000300000 12.000300000 8.022300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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|
12.000300000 8.022300000 12.000300000
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</real>
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</position>
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</atom>
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<atom name="Mg">
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<position>
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<real rank="1" n1="3">
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8.022300000 12.000300000 12.000300000
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</real>
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</position>
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</atom>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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0.066300000 0.066300000 4.044300000
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</real>
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</position>
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</atom>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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4.044300000 4.044300000 4.044300000
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</real>
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</position>
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</atom>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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4.044300000 0.066300000 8.022300000
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</real>
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</position>
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</atom>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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0.066300000 4.044300000 8.022300000
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</real>
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</position>
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</atom>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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0.066300000 0.066300000 12.000300000
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</real>
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</position>
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</atom>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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4.044300000 4.044300000 12.000300000
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</real>
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</position>
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</atom>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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4.044300000 0.066300000 15.978300000
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</real>
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</position>
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</atom>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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0.066300000 4.044300000 15.978300000
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</real>
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</position>
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</atom>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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0.066300000 8.022300000 4.044300000
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</real>
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</position>
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</atom>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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4.044300000 12.000300000 4.044300000
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</real>
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</position>
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</atom>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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4.044300000 8.022300000 8.022300000
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</real>
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</position>
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</atom>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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0.066300000 12.000300000 8.022300000
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</real>
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</position>
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</atom>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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0.066300000 8.022300000 12.000300000
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</real>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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4.044300000 12.000300000 12.000300000
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</real>
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</atom>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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4.044300000 8.022300000 15.978300000
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</real>
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</position>
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</atom>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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0.066300000 12.000300000 15.978300000
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</real>
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</position>
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</atom>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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8.022300000 0.066300000 4.044300000
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</real>
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</position>
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</atom>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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12.000300000 4.044300000 4.044300000
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</real>
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</position>
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</atom>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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12.000300000 0.066300000 8.022300000
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</real>
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</position>
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</atom>
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<atom name="O">
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<position>
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8.022300000 4.044300000 8.022300000
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</real>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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8.022300000 0.066300000 12.000300000
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</real>
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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12.000300000 4.044300000 12.000300000
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</real>
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</position>
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</atom>
|
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<atom name="O">
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<position>
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<real rank="1" n1="3">
|
|
12.000300000 0.066300000 15.978300000
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|
</real>
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|
</position>
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</atom>
|
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<atom name="O">
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<position>
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<real rank="1" n1="3">
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|
8.022300000 4.044300000 15.978300000
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|
</real>
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|
</position>
|
|
</atom>
|
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<atom name="O">
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<position>
|
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<real rank="1" n1="3">
|
|
8.022300000 8.022300000 4.044300000
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|
</real>
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|
</position>
|
|
</atom>
|
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<atom name="O">
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<position>
|
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<real rank="1" n1="3">
|
|
12.000300000 12.000300000 4.044300000
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|
</real>
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|
</position>
|
|
</atom>
|
|
<atom name="O">
|
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<position>
|
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<real rank="1" n1="3">
|
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12.000300000 8.022300000 8.022300000
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</real>
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</position>
|
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</atom>
|
|
<atom name="O">
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<position>
|
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<real rank="1" n1="3">
|
|
8.022300000 12.000300000 8.022300000
|
|
</real>
|
|
</position>
|
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</atom>
|
|
<atom name="O">
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<position>
|
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<real rank="1" n1="3">
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|
8.022300000 8.022300000 12.000300000
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</real>
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</position>
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</atom>
|
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<atom name="O">
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<position>
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<real rank="1" n1="3">
|
|
12.000300000 12.000300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 8.022300000 15.978300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 12.000300000 15.978300000
|
|
</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>
|
|
1
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="tstress">
|
|
<logical>
|
|
TRUE
|
|
</logical>
|
|
</parameter>
|
|
|
|
<parameter name="tprnfor">
|
|
<logical>
|
|
TRUE
|
|
</logical>
|
|
</parameter>
|
|
|
|
<parameter name="startingwfc">
|
|
<string>
|
|
random
|
|
</string>
|
|
</parameter>
|
|
|
|
<parameter name="ion_positions">
|
|
<string>
|
|
from_input
|
|
</string>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<field name="Numerics">
|
|
|
|
<parameter name="ecutwfc">
|
|
<real>
|
|
20.0
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="ecutrho">
|
|
<real>
|
|
160.0
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="conv_thr">
|
|
<real>
|
|
1.d-8
|
|
</real>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<field name="Options">
|
|
|
|
<parameter name="nbnd">
|
|
<integer>
|
|
128
|
|
</integer>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<field name="Fields">
|
|
|
|
<parameter name="nspin">
|
|
<integer>
|
|
1
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="tefield">
|
|
<logical>
|
|
TRUE
|
|
</logical>
|
|
</parameter>
|
|
|
|
<parameter name="efield">
|
|
<real>
|
|
0.0
|
|
</real>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<field name="CP">
|
|
|
|
<!--nstep, cell_dynamics, ion_dynamics e ion_temperature esistono anche nel PW
|
|
ma nn sapevo in che field metterli -->
|
|
<parameter name="nstep">
|
|
<integer>
|
|
1
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="ion_dynamics">
|
|
<string>
|
|
none
|
|
</string>
|
|
</parameter>
|
|
|
|
<parameter name="ion_temperature">
|
|
<string>
|
|
not_controlled
|
|
</string>
|
|
</parameter>
|
|
|
|
<parameter name="cell_dynamics">
|
|
<string>
|
|
none
|
|
</string>
|
|
</parameter>
|
|
|
|
<!-- Da qui in poi esistono solo in CP-->
|
|
|
|
<parameter name="isave">
|
|
<integer>
|
|
1
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="nr1b">
|
|
<integer>
|
|
30
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="nr2b">
|
|
<integer>
|
|
30
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="nr3b">
|
|
<integer>
|
|
30
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="emass">
|
|
<real>
|
|
1000.d0
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="emass_cutoff">
|
|
<real>
|
|
4.d0
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="orthogonalization">
|
|
<string>
|
|
Gram-Schmidt
|
|
</string>
|
|
</parameter>
|
|
|
|
<parameter name="ampre">
|
|
<real>
|
|
0.02
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="tcg">
|
|
<logical>
|
|
TRUE
|
|
</logical>
|
|
</parameter>
|
|
|
|
<parameter name="passop">
|
|
<real>
|
|
0.3
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="maxiter">
|
|
<integer>
|
|
250
|
|
</integer>
|
|
</parameter>
|
|
|
|
<!-- non esiste nel CP Help ion_damping -->
|
|
<parameter name="ion_damping">
|
|
<real>
|
|
0.0
|
|
</real>
|
|
</parameter>
|
|
<!-- -->
|
|
|
|
<parameter name="greasp">
|
|
<real>
|
|
1.0
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="epol">
|
|
<integer>
|
|
3
|
|
</integer>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
</input>
|
|
EOF
|
|
$ECHO " running the CG calculation for bulk MgO E_field=0. a.u. ...\c"
|
|
$CP_COMMAND < mgo.cp.cg.xml > mgo.cp.cg.out
|
|
check_failure $?
|
|
$ECHO " done"
|
|
|
|
cat > mgo.cp.cg.efield.xml << EOF
|
|
<?xml version="1.0" encoding="UTF-8"?>
|
|
|
|
|
|
<input calculation="cp" prefix="mgo">
|
|
|
|
<cell type="qecell">
|
|
<qecell ibrav="1" alat="15.912">
|
|
<real rank="1" n1="5">
|
|
0.0 0.0 0.0 0.0 0.0
|
|
</real>
|
|
</qecell>
|
|
</cell>
|
|
|
|
<atomic_species ntyp="2">
|
|
<specie name="O">
|
|
<property name="mass">
|
|
<real>12.01</real>
|
|
</property>
|
|
<property name="pseudofile">
|
|
<string>O.pz-rrkjus.UPF</string>
|
|
</property>
|
|
<property name="ion_radius">
|
|
<real>0.8d0</real>
|
|
</property>
|
|
</specie>
|
|
<specie name="Mg">
|
|
<property name="mass">
|
|
<real>24.30</real>
|
|
</property>
|
|
<property name="pseudofile">
|
|
<string>Mg.pz-n-vbc.UPF</string>
|
|
</property>
|
|
</specie>
|
|
</atomic_species>
|
|
|
|
<atomic_list units="bohr" nat="64" >
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 0.066300000 0.066300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 4.044300000 0.066300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 0.066300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 4.044300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 0.066300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 4.044300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 0.066300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 4.044300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 8.022300000 0.066300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 12.000300000 0.066300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 8.022300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 12.000300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 8.022300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 12.000300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 8.022300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 12.000300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 0.066300000 0.066300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 4.044300000 0.066300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 0.066300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 4.044300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 0.066300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 4.044300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 0.066300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 4.044300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 8.022300000 0.066300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 12.000300000 0.066300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 8.022300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 12.000300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 8.022300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 12.000300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 8.022300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 12.000300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 0.066300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 4.044300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 0.066300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 4.044300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 0.066300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 4.044300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 0.066300000 15.978300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 4.044300000 15.978300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 8.022300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 12.000300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 8.022300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 12.000300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 8.022300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 12.000300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 8.022300000 15.978300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 12.000300000 15.978300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 0.066300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 4.044300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 0.066300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 4.044300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 0.066300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 4.044300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 0.066300000 15.978300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 4.044300000 15.978300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 8.022300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 12.000300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 8.022300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 12.000300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 8.022300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 12.000300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 8.022300000 15.978300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 12.000300000 15.978300000
|
|
</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>
|
|
restart
|
|
</string>
|
|
</parameter>
|
|
|
|
<parameter name="iprint">
|
|
<integer>
|
|
1
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="tstress">
|
|
<logical>
|
|
FALSE
|
|
</logical>
|
|
</parameter>
|
|
|
|
<parameter name="tprnfor">
|
|
<logical>
|
|
TRUE
|
|
</logical>
|
|
</parameter>
|
|
|
|
<parameter name="startingwfc">
|
|
<string>
|
|
random
|
|
</string>
|
|
</parameter>
|
|
|
|
<parameter name="ion_positions">
|
|
<string>
|
|
from_input
|
|
</string>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<field name="Numerics">
|
|
|
|
<parameter name="ecutwfc">
|
|
<real>
|
|
20.0
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="ecutrho">
|
|
<real>
|
|
160.0
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="conv_thr">
|
|
<real>
|
|
1.d-8
|
|
</real>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<field name="Options">
|
|
|
|
<parameter name="nbnd">
|
|
<integer>
|
|
128
|
|
</integer>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<field name="Fields">
|
|
|
|
<parameter name="nspin">
|
|
<integer>
|
|
1
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="tefield">
|
|
<logical>
|
|
TRUE
|
|
</logical>
|
|
</parameter>
|
|
|
|
<parameter name="efield">
|
|
<real>
|
|
0.001
|
|
</real>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<field name="CP">
|
|
|
|
<!--nstep, cell_dynamics, ion_dynamics e ion_temperature esistono anche nel PW
|
|
ma nn sapevo in che field metterli -->
|
|
<parameter name="nstep">
|
|
<integer>
|
|
1
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="ion_dynamics">
|
|
<string>
|
|
none
|
|
</string>
|
|
</parameter>
|
|
|
|
<parameter name="ion_temperature">
|
|
<string>
|
|
not_controlled
|
|
</string>
|
|
</parameter>
|
|
|
|
<parameter name="cell_dynamics">
|
|
<string>
|
|
none
|
|
</string>
|
|
</parameter>
|
|
|
|
<!-- Da qui in poi esistono solo in CP-->
|
|
|
|
<parameter name="isave">
|
|
<integer>
|
|
1
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="nr1b">
|
|
<integer>
|
|
30
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="nr2b">
|
|
<integer>
|
|
30
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="nr3b">
|
|
<integer>
|
|
30
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="emass">
|
|
<real>
|
|
1000.d0
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="emass_cutoff">
|
|
<real>
|
|
4.d0
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="orthogonalization">
|
|
<string>
|
|
Gram-Schmidt
|
|
</string>
|
|
</parameter>
|
|
|
|
<parameter name="ampre">
|
|
<real>
|
|
0.02
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="tcg">
|
|
<logical>
|
|
TRUE
|
|
</logical>
|
|
</parameter>
|
|
|
|
<parameter name="passop">
|
|
<real>
|
|
0.3
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="maxiter">
|
|
<integer>
|
|
250
|
|
</integer>
|
|
</parameter>
|
|
|
|
<!-- non esiste nel CP Help ion_damping -->
|
|
<parameter name="ion_damping">
|
|
<real>
|
|
0.0
|
|
</real>
|
|
</parameter>
|
|
<!-- -->
|
|
|
|
<parameter name="greasp">
|
|
<real>
|
|
1.0
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="epol">
|
|
<integer>
|
|
3
|
|
</integer>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
</input>
|
|
EOF
|
|
$ECHO " running the CG calculation for bulk MgO E_field=0.001 a.u. ...\c"
|
|
$CP_COMMAND < mgo.cp.cg.efield.xml > mgo.cp.cg.efield.out
|
|
check_failure $?
|
|
$ECHO " done"
|
|
|
|
cat > mgo.cp.damp.efield.xml << EOF
|
|
<?xml version="1.0" encoding="UTF-8"?>
|
|
|
|
|
|
<input calculation="cp" prefix="mgo">
|
|
|
|
<cell type="qecell">
|
|
<qecell ibrav="1" alat="15.912">
|
|
<real rank="1" n1="5">
|
|
0.0 0.0 0.0 0.0 0.0
|
|
</real>
|
|
</qecell>
|
|
</cell>
|
|
|
|
<atomic_species ntyp="2">
|
|
<specie name="O">
|
|
<property name="mass">
|
|
<real>1.0</real>
|
|
</property>
|
|
<property name="pseudofile">
|
|
<string>O.pz-rrkjus.UPF</string>
|
|
</property>
|
|
</specie>
|
|
<specie name="Mg">
|
|
<property name="mass">
|
|
<real>1.0</real>
|
|
</property>
|
|
<property name="pseudofile">
|
|
<string>Mg.pz-n-vbc.UPF</string>
|
|
</property>
|
|
</specie>
|
|
</atomic_species>
|
|
|
|
<atomic_list units="bohr" nat="64" >
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 0.066300000 0.066300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 4.044300000 0.066300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 0.066300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 4.044300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 0.066300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 4.044300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 0.066300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 4.044300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 8.022300000 0.066300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 12.000300000 0.066300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 8.022300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 12.000300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 8.022300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 12.000300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 8.022300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 12.000300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 0.066300000 0.066300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 4.044300000 0.066300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 0.066300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 4.044300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 0.066300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 4.044300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 0.066300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 4.044300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 8.022300000 0.066300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 12.000300000 0.066300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 8.022300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 12.000300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 8.022300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 12.000300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 8.022300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Mg">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 12.000300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 0.066300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 4.044300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 0.066300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 4.044300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 0.066300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 4.044300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 0.066300000 15.978300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 4.044300000 15.978300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 8.022300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 12.000300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 8.022300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 12.000300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 8.022300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 12.000300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
4.044300000 8.022300000 15.978300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.066300000 12.000300000 15.978300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 0.066300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 4.044300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 0.066300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 4.044300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 0.066300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 4.044300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 0.066300000 15.978300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 4.044300000 15.978300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 8.022300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 12.000300000 4.044300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 8.022300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 12.000300000 8.022300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 8.022300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 12.000300000 12.000300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
12.000300000 8.022300000 15.978300000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
8.022300000 12.000300000 15.978300000
|
|
</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>
|
|
restart
|
|
</string>
|
|
</parameter>
|
|
|
|
<parameter name="iprint">
|
|
<integer>
|
|
100
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="tstress">
|
|
<logical>
|
|
FALSE
|
|
</logical>
|
|
</parameter>
|
|
|
|
<parameter name="tprnfor">
|
|
<logical>
|
|
TRUE
|
|
</logical>
|
|
</parameter>
|
|
|
|
<parameter name="startingwfc">
|
|
<string>
|
|
random
|
|
</string>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<field name="Numerics">
|
|
|
|
<parameter name="ecutwfc">
|
|
<real>
|
|
20.0
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="ecutrho">
|
|
<real>
|
|
160.0
|
|
</real>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<field name="Options">
|
|
|
|
<parameter name="nbnd">
|
|
<integer>
|
|
128
|
|
</integer>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<field name="Fields">
|
|
|
|
<parameter name="nspin">
|
|
<integer>
|
|
1
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="tefield">
|
|
<logical>
|
|
TRUE
|
|
</logical>
|
|
</parameter>
|
|
|
|
<parameter name="efield">
|
|
<real>
|
|
0.001
|
|
</real>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<field name="CP">
|
|
|
|
<!--nstep, dt, cell_dynamics, 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>
|
|
10.0
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="ion_dynamics">
|
|
<string>
|
|
verlet
|
|
</string>
|
|
</parameter>
|
|
|
|
<parameter name="cell_dynamics">
|
|
<string>
|
|
none
|
|
</string>
|
|
</parameter>
|
|
|
|
<!-- Da qui in poi esistono solo in CP-->
|
|
|
|
<parameter name="isave">
|
|
<integer>
|
|
100
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="nr1b">
|
|
<integer>
|
|
30
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="nr2b">
|
|
<integer>
|
|
30
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="nr3b">
|
|
<integer>
|
|
30
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="emass">
|
|
<real>
|
|
250.d0
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="emass_cutoff">
|
|
<real>
|
|
3.d0
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="ampre">
|
|
<real>
|
|
0.02
|
|
</real>
|
|
</parameter>
|
|
|
|
<!-- non esiste nel CP Help ion_damping -->
|
|
<parameter name="ion_damping">
|
|
<real>
|
|
0.0
|
|
</real>
|
|
</parameter>
|
|
<!-- -->
|
|
|
|
<parameter name="epol">
|
|
<integer>
|
|
3
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="electron_dynamics">
|
|
<string>
|
|
damp
|
|
</string>
|
|
</parameter>
|
|
|
|
<parameter name="ortho_max">
|
|
<integer>
|
|
30
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="electron_damping">
|
|
<real>
|
|
0.05
|
|
</real>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
</input>
|
|
EOF
|
|
$ECHO " running the CP- damped MD calculation for bulk MgO E_field=0.001 a.u. ...\c"
|
|
$CP_COMMAND < mgo.cp.damp.efield.xml > mgo.cp.damp.efield.out
|
|
check_failure $?
|
|
$ECHO " done"
|
|
|
|
$ECHO
|
|
$ECHO "$EXAMPLE_DIR : done"
|