mirror of https://gitlab.com/QEF/q-e.git
584 lines
9.6 KiB
Bash
Executable File
584 lines
9.6 KiB
Bash
Executable File
#!/bin/sh
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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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$ECHO "This example shows how to use cp.x to calculate Wannier functions and"
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$ECHO "to perform dynamics with an external electric field."
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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="H.blyp-vbc.UPF O.blyp-mt.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
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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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cat > h2o.scf.xml << EOF
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<?xml version="1.0" encoding="UTF-8"?>
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<input calculation="scf" prefix="h2o_mol">
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<cell type="qecell">
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<qecell ibrav="1" alat="16.0">
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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>8.0</real>
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</property>
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<property name="pseudofile">
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<string>O.blyp-mt.UPF</string>
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</property>
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</specie>
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<specie name="H">
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<property name="mass">
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<real>1.0</real>
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</property>
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<property name="pseudofile">
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<string>H.blyp-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="3" >
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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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5.093750000000 5.093750000000 5.093750000000
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</real>
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</position>
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</atom>
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<atom name="H">
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<position>
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<real rank="1" n1="3">
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3.648508572765 5.093750000000 3.967985471743
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</real>
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</position>
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</atom>
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<atom name="H">
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<position>
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<real rank="1" n1="3">
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6.538991443058 5.093750000000 3.967985459417
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</real>
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</position>
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</atom>
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</atomic_list>
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<field name="InputOutput">
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<parameter name="pseudo_dir">
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<string>
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$PSEUDO_DIR/
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</string>
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</parameter>
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<parameter name="outdir">
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<string>
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$TMP_DIR/
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</string>
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</parameter>
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<parameter name="restart_mode">
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<string>
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from_scratch
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</string>
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</parameter>
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<parameter name="iprint">
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<integer>
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1
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</integer>
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</parameter>
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<parameter name="tstress">
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<logical>
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FALSE
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</logical>
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</parameter>
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<parameter name="tprnfor">
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<logical>
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TRUE
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</logical>
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</parameter>
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</field>
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<field name="Numerics">
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<parameter name="ecutwfc">
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<real>
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70.0
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</real>
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</parameter>
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<parameter name="etot_conv_thr">
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<real>
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1.0d-6
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</real>
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</parameter>
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<parameter name="forc_conv_thr">
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<real>
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1.0d-2
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</real>
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</parameter>
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<parameter name="ecutrho">
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<real>
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280.0
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</real>
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</parameter>
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<parameter name="conv_thr">
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<real>
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1.d-8
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</real>
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</parameter>
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</field>
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<field name="Options">
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<parameter name="nbnd">
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<integer>
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4
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</integer>
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</parameter>
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</field>
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<field name="CP">
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<!--nstep e dt esistono anche nel PW ma nn sapevo in che field metterli -->
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<parameter name="nstep">
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<integer>
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1000
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</integer>
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</parameter>
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<parameter name="dt">
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<real>
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1.0d0
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</real>
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</parameter>
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<!-- Da qui in poi esistono solo in CP-->
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<parameter name="saverho">
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<logical>
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TRUE
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</logical>
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</parameter>
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<parameter name="ndw">
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<integer>
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50
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</integer>
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</parameter>
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<parameter name="emass">
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<real>
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400.d0
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</real>
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</parameter>
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<parameter name="emass_cutoff">
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<real>
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3.d0
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</real>
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</parameter>
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<parameter name="ekin_conv_thr">
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<real>
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1.0d-8
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</real>
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</parameter>
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<parameter name="orthogonalization">
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<string>
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Gram-Schmidt
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</string>
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</parameter>
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<parameter name="tcg">
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<logical>
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TRUE
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</logical>
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</parameter>
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<parameter name="passop">
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<real>
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0.3
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</real>
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</parameter>
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<parameter name="maxiter">
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<integer>
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250
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</integer>
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</parameter>
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</field>
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</input>
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EOF
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$ECHO " running electronic minimization...\c"
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$CP_COMMAND < h2o.scf.xml > h2o.scf.out
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check_failure $?
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$ECHO " done"
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cat > h2o.wannier.xml << EOF
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<?xml version="1.0" encoding="UTF-8"?>
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<input calculation="cp-wf" prefix="h2o_mol">
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<cell type="qecell">
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<qecell ibrav="1" alat="16.0">
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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>8.0</real>
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</property>
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<property name="pseudofile">
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<string>O.blyp-mt.UPF</string>
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</property>
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</specie>
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<specie name="H">
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<property name="mass">
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<real>1.0</real>
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</property>
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<property name="pseudofile">
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<string>H.blyp-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="3" >
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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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5.093750000000 5.093750000000 5.093750000000
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</real>
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</position>
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</atom>
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<atom name="H">
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<position>
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<real rank="1" n1="3">
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3.648508572765 5.093750000000 3.967985471743
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</real>
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</position>
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</atom>
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<atom name="H">
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<position>
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<real rank="1" n1="3">
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6.538991443058 5.093750000000 3.967985459417
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</real>
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</position>
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</atom>
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</atomic_list>
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<field name="InputOutput">
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<parameter name="pseudo_dir">
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<string>
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$PSEUDO_DIR/
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</string>
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</parameter>
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<parameter name="outdir">
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<string>
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$TMP_DIR/
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</string>
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</parameter>
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<parameter name="restart_mode">
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<string>
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restart
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</string>
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</parameter>
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<parameter name="iprint">
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<integer>
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1
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</integer>
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</parameter>
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<parameter name="tstress">
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<logical>
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FALSE
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</logical>
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</parameter>
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<parameter name="tprnfor">
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<logical>
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TRUE
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</logical>
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</parameter>
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</field>
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<field name="Numerics">
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<parameter name="ecutwfc">
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<real>
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70.0
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</real>
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</parameter>
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<parameter name="etot_conv_thr">
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<real>
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1.0d-6
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</real>
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</parameter>
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<parameter name="forc_conv_thr">
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<real>
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1.0d-2
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</real>
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</parameter>
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<parameter name="ecutrho">
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<real>
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280.0
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</real>
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</parameter>
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<parameter name="conv_thr">
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<real>
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1.d-8
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</real>
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</parameter>
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</field>
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<field name="Options">
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<parameter name="nbnd">
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<integer>
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4
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</integer>
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</parameter>
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</field>
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<field name="CP">
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<!--nstep, dt e ion_dynamics esistono anche nel PW ma nn sapevo in che field metterli -->
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<parameter name="nstep">
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<integer>
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1000
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</integer>
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</parameter>
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<parameter name="dt">
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<real>
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1.0d0
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</real>
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</parameter>
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<parameter name="ion_dynamics">
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<string>
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none
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</string>
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</parameter>
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<!-- Da qui in poi esistono solo in CP-->
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<parameter name="saverho">
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<logical>
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TRUE
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</logical>
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</parameter>
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|
<parameter name="ndr">
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<integer>
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50
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</integer>
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</parameter>
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|
<parameter name="ndw">
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<integer>
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51
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</integer>
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</parameter>
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|
|
<parameter name="emass">
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<real>
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400.d0
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</real>
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</parameter>
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|
<parameter name="emass_cutoff">
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<real>
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3.d0
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</real>
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</parameter>
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|
|
<parameter name="ekin_conv_thr">
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<real>
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1.0d-8
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</real>
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</parameter>
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|
<parameter name="nsteps">
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<integer>
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200
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</integer>
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</parameter>
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|
|
<parameter name="orthogonalization">
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|
<string>
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Gram-Schmidt
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</string>
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</parameter>
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|
|
<parameter name="tcg">
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<logical>
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TRUE
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</logical>
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</parameter>
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|
|
<parameter name="passop">
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<real>
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0.3
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</real>
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|
</parameter>
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|
|
|
<parameter name="maxiter">
|
|
<integer>
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|
250
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</integer>
|
|
</parameter>
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|
|
|
<parameter name="wfsd">
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<integer>
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3
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</integer>
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</parameter>
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|
|
<parameter name="calwf">
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<integer>
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|
4
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</integer>
|
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</parameter>
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|
|
|
<parameter name="nit">
|
|
<integer>
|
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100
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</integer>
|
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</parameter>
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|
|
|
<parameter name="nsd">
|
|
<integer>
|
|
100
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</integer>
|
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</parameter>
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|
|
|
<parameter name="tolw">
|
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<real>
|
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1.0D-14
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</real>
|
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</parameter>
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|
|
|
</field>
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|
</input>
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EOF
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|
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$ECHO " running Wannier function calculation...\c"
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$CP_COMMAND < h2o.wannier.xml > h2o.wannier.out
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check_failure $?
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$ECHO " done"
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$ECHO "">> h2o.wannier.out
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$ECHO " Wannier functions centers:">> h2o.wannier.out
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tail -4 $TMP_DIR/h2o_mol.wfc >> h2o.wannier.out
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tail -4 fort.24 >> h2o.wannier.out
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$ECHO
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$ECHO "$EXAMPLE_DIR: done"
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