mirror of https://gitlab.com/QEF/q-e.git
441 lines
7.8 KiB
Bash
Executable File
441 lines
7.8 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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$ECHO "This example shows how to use pw.x to calculate the total energy"
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$ECHO "of fcc-Pt with a fully relativistic "
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$ECHO "pseudo-potential including spin-orbit coupling."
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$ECHO "pwcond.x is used to calculate the complex bands"
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$ECHO "including spin-orbit coupling."
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="pw.x pwcond.x "
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PSEUDO_LIST="Pt.rel-pz-n-rrkjus.UPF"
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$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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PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
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PWCOND_COMMAND="$PARA_PREFIX $BIN_DIR/pwcond.x $PARA_POSTFIX"
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$ECHO
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$ECHO " running pw.x as: $PW_COMMAND"
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$ECHO " running pwcond.x as: $PWCOND_COMMAND"
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$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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# a self-consistent calculation of Pt in a tetragonal cell
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cat > pt.tet.xml << EOF
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<?xml version="1.0" encoding="UTF-8"?>
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<input calculation="scf" prefix="ptt">
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<cell type="qecell">
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<qecell ibrav="6" alat="5.23">
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<real rank="1" n1="5">
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0.0 1.4142 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="1">
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<specie name="Pt">
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<property name="mass">
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<real>0.0</real>
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</property>
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<property name="pseudofile">
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<string>Pt.rel-pz-n-rrkjus.UPF</string>
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</property>
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<property name="starting_magnetization">
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<real>0.0</real>
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</property>
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</specie>
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</atomic_species>
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<atomic_list units="alat" nat="2" >
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<atom name="Pt">
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<position>
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<real rank="1" n1="3">
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0.0 0.0 0.0
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</real>
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</position>
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</atom>
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<atom name="Pt">
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<position>
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<real rank="1" n1="3">
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0.5 0.5 0.7071
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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="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="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="tstress">
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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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30.0
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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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250.0
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</real>
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</parameter>
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<parameter name="mixing_beta">
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<real>
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0.7
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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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1.0e-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="occupations">
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<string>
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smearing
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</string>
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</parameter>
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<parameter name="smearing">
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<string>
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methfessel-paxton
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</string>
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</parameter>
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<parameter name="degauss">
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<real>
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0.02
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</real>
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</parameter>
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<parameter name="noncolin">
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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="lspinorb">
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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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<k_points type="automatic">
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<mesh>
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<integer rank="1" n1="6">
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4 4 3 1 1 1
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</integer>
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</mesh>
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</k_points>
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</input>
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EOF
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$ECHO " running the scf calculation for Pt with tetragonal cell...\c"
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$PW_COMMAND < pt.tet.xml > pt.tet.out
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check_failure $?
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$ECHO " done"
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# Calculation of the complex bands of Pt
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cat > pt.cond.in << EOF
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&inputcond
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outdir='$TMP_DIR/'
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prefixl='ptt'
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band_file = 'bands.pt'
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ikind=0
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energy0=0.0d0
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denergy=-0.2d0
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ewind=4.d0
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epsproj=1.d-7
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/
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1
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0.0 0.0 1.0
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1
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EOF
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$ECHO " running the calculation of the complex bands of Pt...\c"
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$PWCOND_COMMAND < pt.cond.in > pt.cond.out
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check_failure $?
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$ECHO " done"
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cat > pt4.xml << EOF
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<?xml version="1.0" encoding="UTF-8"?>
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<input calculation="scf" prefix="pt4">
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<cell type="qecell">
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<qecell ibrav="6" alat="5.23">
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<real rank="1" n1="5">
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0.0 2.8284 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="1">
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<specie name="Pt">
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<property name="mass">
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<real>0.0</real>
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</property>
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<property name="pseudofile">
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<string>Pt.rel-pz-n-rrkjus.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="alat" nat="4" >
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<atom name="Pt">
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<position>
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<real rank="1" n1="3">
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0.0 0.0 0.0
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</real>
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</position>
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</atom>
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<atom name="Pt">
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<position>
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<real rank="1" n1="3">
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0.5 0.5 0.7071
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</real>
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</position>
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</atom>
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<atom name="Pt">
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<position>
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<real rank="1" n1="3">
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0.0 0.0 1.4142
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</real>
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</position>
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</atom>
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<atom name="Pt">
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<position>
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<real rank="1" n1="3">
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0.5 0.5 2.1213
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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="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="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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</field>
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<field name="Numerics">
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<parameter name="ecutwfc">
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<real>
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25.0
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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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150.0
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</real>
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</parameter>
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<parameter name="mixing_beta">
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<real>
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0.7
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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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1.0e-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="occupations">
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<string>
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smearing
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</string>
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</parameter>
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<parameter name="smearing">
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<string>
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methfessel-paxton
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</string>
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</parameter>
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<parameter name="degauss">
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<real>
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0.02
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</real>
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</parameter>
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<parameter name="noncolin">
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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="lspinorb">
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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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<k_points type="automatic">
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<mesh>
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<integer rank="1" n1="6">
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2 2 1 1 1 1
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</integer>
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</mesh>
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</k_points>
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</input>
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EOF
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$ECHO " running the self-consistent calculation of fcc-Pt with 4 atoms...\c"
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$PW_COMMAND < pt4.xml > pt4.out
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check_failure $?
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$ECHO " done"
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# Calculation of the transmission of Pt
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cat > pt.cond_t.in << EOF
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&inputcond
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outdir='$TMP_DIR/'
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prefixt='pt4'
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bdl=1.4142,
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ikind=1
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energy0=0.0d0
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denergy=-0.2d0
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ewind=4.d0
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epsproj=1.d-7
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/
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1
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0.0 0.0 1.0
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1
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EOF
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$ECHO " running the calculation of the transmission of fcc Pt...\c"
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$PWCOND_COMMAND < pt.cond_t.in > pt.cond_t.out
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check_failure $?
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$ECHO " done"
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$ECHO
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$ECHO "$EXAMPLE_DIR: done"
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