mirror of https://gitlab.com/QEF/q-e.git
More cleanup of obsolete variables in examples
This commit is contained in:
parent
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commit
e7917e48a2
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@ -124,7 +124,6 @@ EOF
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/',
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prefix = 'ag',
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wf_collect = .true.,
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/
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&SYSTEM
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ibrav= 2,
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@ -1,562 +0,0 @@
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#!/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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$ECHO "This example tests ph.x with PAW"
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$ECHO "It calculates the phonon modes of C at the gamma and X points"
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$ECHO "and the vibrational modes of a molecule (CH4) at Gamma."
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$ECHO
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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 ph.x"
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PSEUDO_LIST="H.pz-kjpaw.UPF C.pz-kjpaw.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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PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
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PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.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 ph.x as: $PH_COMMAND"
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$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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# self-consistent calculation for C with PAW-PP
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cat > c.scf.xml << EOF
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<?xml version="1.0" encoding="UTF-8"?>
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<input calculation="scf" prefix="C">
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<cell type="qecell">
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<qecell ibrav="2" alat="6.68">
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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="1">
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<specie name="C">
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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>C.pz-kjpaw.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="2" >
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<atom name="C">
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<position>
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<real rank="1" n1="3">
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0.00 0.00 0.00
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</real>
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</position>
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</atom>
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<atom name="C">
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<position>
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<real rank="1" n1="3">
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0.25 0.25 0.25
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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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27.0
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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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300.0
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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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1.0d-9
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</real>
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</parameter>
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<parameter name="nr1">
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<integer>
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32
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</integer>
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</parameter>
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<parameter name="nr2">
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<integer>
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32
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</integer>
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</parameter>
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<parameter name="nr3">
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<integer>
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32
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</integer>
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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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</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 4 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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$ECHO " running the scf calculation for C...\c"
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$PW_COMMAND < c.scf.xml > c.scf.out
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check_failure $?
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$ECHO " done"
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# phonon calculation at G
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cat > c.phG.in << EOF
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phonons of C at Gamma
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&inputph
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tr2_ph=1.0d-14,
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epsil=.true.,
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zue=.true.
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prefix='C',
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fildyn='Cg.dyn',
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outdir='$TMP_DIR/'
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/
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0.0 0.0 0.0
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EOF
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$ECHO " running the phonon calculation for C at Gamma...\c"
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$PH_COMMAND < c.phG.in > c.phG.out
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check_failure $?
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$ECHO " done"
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# phonon calculation at X
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cat > c.phX.in << EOF
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phonons of C at X
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&inputph
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tr2_ph=1.0d-14,
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prefix='C',
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fildyn='CX.dyn',
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outdir='$TMP_DIR/'
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/
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1.0 0.0 0.0
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EOF
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$ECHO " running the phonon calculation for C at X...\c"
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$PH_COMMAND < c.phX.in > c.phX.out
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check_failure $?
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$ECHO " done"
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# self-consistent calculation for Cu PBE with PAW-PP
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cat > Cu.scf_pbe.xml << EOF
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<?xml version="1.0" encoding="UTF-8"?>
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<input calculation="scf" prefix="Cu">
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<cell type="qecell">
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<qecell ibrav="2" alat="6.90">
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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="1">
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<specie name="Cu">
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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>Cu.pbe-kjpaw.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="1" >
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<atom name="Cu">
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<position>
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<real rank="1" n1="3">
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0.00 0.00 0.00
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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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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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700.0
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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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1.0d-9
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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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</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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mp
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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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0.01
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</real>
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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 4 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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$ECHO " running the scf calculation for Cu with GGA-PBE...\c"
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$PW_COMMAND < Cu.scf_pbe.xml > Cu.scf_pbe.out
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check_failure $?
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$ECHO " done"
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# phonon calculation at G
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cat > Cu.phG_pbe.in << EOF
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phonons of Cu at Gamma
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&inputph
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tr2_ph=1.0d-14,
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prefix='Cu',
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fildyn='Cug.dyn',
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outdir='$TMP_DIR/'
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/
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0.0 0.0 0.0
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EOF
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$ECHO " running the phonon calculation for Cu at Gamma with GGA-PBE...\c"
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$PH_COMMAND < Cu.phG_pbe.in > Cu.phG_pbe.out
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check_failure $?
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$ECHO " done"
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# Self consistent calculation for CH4
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cat > ch4.scf.xml << EOF
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<?xml version="1.0" encoding="UTF-8"?>
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<!-- ch4
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ch4 molecule in a cubic box -->
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<input calculation="scf" prefix="ch4">
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<cell type="qecell">
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<qecell ibrav="1" alat="15.0">
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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="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.pz-kjpaw.UPF</string>
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</property>
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</specie>
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<specie name="C">
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<property name="mass">
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<real>12.0</real>
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</property>
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<property name="pseudofile">
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<string>C.pz-kjpaw.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="5" >
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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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0.080728893 0.080728893 0.080728893
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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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-0.080728893 -0.080728893 0.080728893
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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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0.080728893 -0.080728893 -0.080728893
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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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-0.080728893 0.080728893 -0.080728893
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</real>
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</position>
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</atom>
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<atom name="C">
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<position>
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<real rank="1" n1="3">
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0.000000000 0.000000000 0.0000000000
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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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|
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<parameter name="restart_mode">
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<string>
|
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from_scratch
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</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="pseudo_dir">
|
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<string>
|
||||
$PSEUDO_DIR/
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</string>
|
||||
</parameter>
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||||
|
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<parameter name="outdir">
|
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<string>
|
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$TMP_DIR/
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</string>
|
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</parameter>
|
||||
|
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<parameter name="tprnfor">
|
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<logical>
|
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true
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</logical>
|
||||
</parameter>
|
||||
|
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</field>
|
||||
|
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<field name="Numerics">
|
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|
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<parameter name="ecutwfc">
|
||||
<real>
|
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25.0
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</real>
|
||||
</parameter>
|
||||
|
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<parameter name="ecutrho">
|
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<real>
|
||||
300.0
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</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="mixing_beta">
|
||||
<real>
|
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0.5
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="conv_thr">
|
||||
<real>
|
||||
1.0d-10
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<k_points type="tpiba">
|
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<mesh npoints="1">
|
||||
<real rank="2" n1="4" n2="1">
|
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0.0 0.0 0.0 1.0
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||||
</real>
|
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</mesh>
|
||||
</k_points>
|
||||
</input>
|
||||
EOF
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$ECHO " running the scf calculation for CH4...\c"
|
||||
$PW_COMMAND < ch4.scf.xml > ch4.scf.out
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||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# normal mode calculation for CH4
|
||||
cat > ch4.nm.in << EOF
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||||
vibrations of ch4
|
||||
&inputph
|
||||
tr2_ph=4.0d-17,
|
||||
prefix='ch4',
|
||||
outdir='$TMP_DIR',
|
||||
amass(1)=1.d0,
|
||||
amass(2)=12.d0,
|
||||
asr=.true.,
|
||||
zue=.true.,
|
||||
epsil=.true.,
|
||||
trans=.true.,
|
||||
fildyn='ch4.dyn',
|
||||
/
|
||||
0.0 0.0 0.0
|
||||
EOF
|
||||
$ECHO " running normal mode calculation for CH4...\c"
|
||||
$PH_COMMAND < ch4.nm.in > ch4.nm.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR: done"
|
|
@ -82,7 +82,6 @@ cat > si.scf.in << EOF
|
|||
prefix = 'si'
|
||||
calculation = 'scf'
|
||||
verbosity = 'high'
|
||||
wf_collect = .true.
|
||||
tstress = .true.
|
||||
tprnfor = .true.
|
||||
restart_mode='from_scratch',
|
||||
|
|
|
@ -137,7 +137,6 @@ cat > par.in << EOF
|
|||
outdir = '$TMP_DIR/',
|
||||
prefix='par'
|
||||
verbosity = 'high'
|
||||
wf_collect = .true.
|
||||
/
|
||||
&system
|
||||
ibrav = 4,
|
||||
|
@ -189,7 +188,6 @@ cat > per.in << EOF
|
|||
outdir = '$TMP_DIR/',
|
||||
prefix='per'
|
||||
verbosity = 'high'
|
||||
wf_collect = .true.
|
||||
/
|
||||
&system
|
||||
ibrav = 4,
|
||||
|
|
|
@ -12,7 +12,6 @@ nosym=.true.
|
|||
noinv=.true.
|
||||
integration='smearing'
|
||||
degauss=0.01
|
||||
wf_collect=.true. (if you run parallel job)
|
||||
in &control namelist
|
||||
|
||||
From nscf calculation we need eigenvalues and eigenvectors of full Hamiltonian on every k-point and the Fermi energy (for Wannier functions occupation calculation).
|
||||
|
|
|
@ -120,7 +120,6 @@ cat > NiO.nscf.in << EOF
|
|||
prefix='NiO',
|
||||
pseudo_dir = '$PSEUDO_DIR/',
|
||||
outdir='$TMP_DIR/',
|
||||
wf_collect=.true.
|
||||
/
|
||||
&system
|
||||
ibrav=0, celldm(1)=7.92664836,
|
||||
|
|
|
@ -96,7 +96,6 @@ cat > bn.scf.in << EOF
|
|||
outdir = '$TMP_DIR'
|
||||
verbosity = 'high'
|
||||
disk_io = 'minimal'
|
||||
wf_collect = .true.
|
||||
/
|
||||
&system
|
||||
ibrav = 4
|
||||
|
@ -145,7 +144,6 @@ cat > bn.nscf.in << EOF
|
|||
outdir = '$TMP_DIR'
|
||||
verbosity = 'high'
|
||||
disk_io = 'minimal'
|
||||
wf_collect = .true.
|
||||
/
|
||||
&system
|
||||
ibrav = 4
|
||||
|
|
|
@ -1,923 +0,0 @@
|
|||
#!/bin/sh
|
||||
|
||||
###############################################################################
|
||||
##
|
||||
## HIGH VERBOSITY EXAMPLE
|
||||
##
|
||||
###############################################################################
|
||||
|
||||
# run from directory where this script is
|
||||
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
|
||||
EXAMPLE_DIR=`pwd`
|
||||
|
||||
# check whether echo has the -e option
|
||||
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : starting"
|
||||
$ECHO
|
||||
$ECHO "This example shows how to use pw.x and pwcond.x to calculate the"
|
||||
$ECHO "complex bands and the transmission coefficient of an open quantum"
|
||||
$ECHO "system."
|
||||
|
||||
# set the needed environment variables
|
||||
. ../../../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
|
||||
BIN_LIST="pw.x pwcond.x"
|
||||
PSEUDO_LIST="H.pz-vbc.UPF Al.pz-vbc.UPF Ni.pz-nd-rrkjus.UPF"
|
||||
|
||||
$ECHO
|
||||
$ECHO " executables directory: $BIN_DIR"
|
||||
$ECHO " pseudo directory: $PSEUDO_DIR"
|
||||
$ECHO " temporary directory: $TMP_DIR"
|
||||
$ECHO " checking that needed directories and files exist...\c"
|
||||
|
||||
# check for directories
|
||||
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
|
||||
if test ! -d $DIR ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $DIR not existent or not a directory"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
|
||||
if test ! -d $DIR ; then
|
||||
mkdir $DIR
|
||||
fi
|
||||
done
|
||||
cd $EXAMPLE_DIR/results
|
||||
|
||||
# check for executables
|
||||
for FILE in $BIN_LIST ; do
|
||||
if test ! -x $BIN_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
|
||||
# check for pseudopotentials
|
||||
for FILE in $PSEUDO_LIST ; do
|
||||
if test ! -r $PSEUDO_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
|
||||
$WGET $PSEUDO_DIR/$FILE \
|
||||
http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null
|
||||
fi
|
||||
if test $? != 0; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
$ECHO " done"
|
||||
|
||||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
PWCOND_COMMAND="$PARA_PREFIX $BIN_DIR/pwcond.x $PARA_POSTFIX"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running pwcond.x as: $PWCOND_COMMAND"
|
||||
$ECHO
|
||||
|
||||
# clean TMP_DIR
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/*
|
||||
$ECHO " done"
|
||||
|
||||
# self-consistent calculation for Al bulk along the 001 direction
|
||||
cat > al.scf.xml << EOF
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
|
||||
|
||||
<input calculation="scf" prefix="al">
|
||||
|
||||
<cell type="qecell">
|
||||
<qecell ibrav="6" alat="5.3">
|
||||
<real rank="1" n1="5">
|
||||
0.0 1.414 0.0 0.0 0.0
|
||||
</real>
|
||||
</qecell>
|
||||
</cell>
|
||||
|
||||
<atomic_species ntyp="1">
|
||||
<specie name="Al">
|
||||
<property name="mass">
|
||||
<real>26.98</real>
|
||||
</property>
|
||||
<property name="pseudofile">
|
||||
<string>Al.pz-vbc.UPF</string>
|
||||
</property>
|
||||
</specie>
|
||||
</atomic_species>
|
||||
|
||||
<atomic_list units="alat" nat="2" >
|
||||
<atom name="Al">
|
||||
<position>
|
||||
<real rank="1" n1="3">
|
||||
0.0 0.0 0.0
|
||||
</real>
|
||||
</position>
|
||||
</atom>
|
||||
|
||||
<atom name="Al">
|
||||
<position>
|
||||
<real rank="1" n1="3">
|
||||
0.5 0.5 0.707
|
||||
</real>
|
||||
</position>
|
||||
</atom>
|
||||
</atomic_list>
|
||||
|
||||
|
||||
<field name="InputOutput">
|
||||
|
||||
<parameter name="restart_mode">
|
||||
<string>
|
||||
from_scratch
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="pseudo_dir">
|
||||
<string>
|
||||
$PSEUDO_DIR/
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="outdir">
|
||||
<string>
|
||||
$TMP_DIR/
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<field name="Numerics">
|
||||
|
||||
<parameter name="ecutwfc">
|
||||
<real>
|
||||
15.0
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="mixing_beta">
|
||||
<real>
|
||||
0.7
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="conv_thr">
|
||||
<real>
|
||||
1.0e-8
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<field name="Options">
|
||||
|
||||
<parameter name="occupations">
|
||||
<string>
|
||||
smearing
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="smearing">
|
||||
<string>
|
||||
methfessel-paxton
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="degauss">
|
||||
<real>
|
||||
0.01
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<k_points type="automatic">
|
||||
<mesh>
|
||||
<integer rank="1" n1="6">
|
||||
4 4 4 1 1 1
|
||||
</integer>
|
||||
</mesh>
|
||||
</k_points>
|
||||
|
||||
</input>
|
||||
EOF
|
||||
$ECHO " running the scf calculation for Al...\c"
|
||||
$PW_COMMAND < al.scf.xml > al.scf.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# complex bands of Al along the 001 direction K_perp=0
|
||||
cat > al.cond.in << EOF
|
||||
&inputcond
|
||||
outdir='$TMP_DIR/'
|
||||
prefixl='al'
|
||||
band_file ='bands.al'
|
||||
ikind=0
|
||||
energy0=10.d0
|
||||
denergy=-0.4d0
|
||||
ewind=1.d0
|
||||
epsproj=1.d-3
|
||||
delgep = 1.d-12
|
||||
cutplot = 3.d0
|
||||
/
|
||||
1
|
||||
0.0 0.0 1.0
|
||||
60
|
||||
EOF
|
||||
$ECHO " running pwcond.x to calculate the complex bands of Al...\c"
|
||||
$PWCOND_COMMAND < al.cond.in > al.cond.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# self-consistent calculation for Al monatomic wire
|
||||
cat > alwire.scf.xml << EOF
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
|
||||
|
||||
<input calculation="scf" prefix="alw">
|
||||
|
||||
<cell type="qecell">
|
||||
<qecell ibrav="6" alat="12.0">
|
||||
<real rank="1" n1="5">
|
||||
0.0 0.375 0.0 0.0 0.0
|
||||
</real>
|
||||
</qecell>
|
||||
</cell>
|
||||
|
||||
<atomic_species ntyp="1">
|
||||
<specie name="Al">
|
||||
<property name="mass">
|
||||
<real>26.98</real>
|
||||
</property>
|
||||
<property name="pseudofile">
|
||||
<string>Al.pz-vbc.UPF</string>
|
||||
</property>
|
||||
</specie>
|
||||
</atomic_species>
|
||||
|
||||
<atomic_list units="alat" nat="1" >
|
||||
<atom name="Al">
|
||||
<position>
|
||||
<real rank="1" n1="3">
|
||||
0.0 0.0 0.000
|
||||
</real>
|
||||
</position>
|
||||
</atom>
|
||||
</atomic_list>
|
||||
|
||||
|
||||
<field name="InputOutput">
|
||||
|
||||
<parameter name="restart_mode">
|
||||
<string>
|
||||
from_scratch
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="pseudo_dir">
|
||||
<string>
|
||||
$PSEUDO_DIR/
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="outdir">
|
||||
<string>
|
||||
$TMP_DIR/
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<field name="Numerics">
|
||||
|
||||
<parameter name="ecutwfc">
|
||||
<real>
|
||||
15.0
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="mixing_beta">
|
||||
<real>
|
||||
0.7
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="conv_thr">
|
||||
<real>
|
||||
1.0e-8
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<field name="Options">
|
||||
|
||||
<parameter name="occupations">
|
||||
<string>
|
||||
smearing
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="smearing">
|
||||
<string>
|
||||
methfessel-paxton
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="degauss">
|
||||
<real>
|
||||
0.01
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<field name="Fields">
|
||||
|
||||
<parameter name="nspin">
|
||||
<integer>
|
||||
1
|
||||
</integer>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<k_points type="automatic">
|
||||
<mesh>
|
||||
<integer rank="1" n1="6">
|
||||
1 1 15 0 0 0
|
||||
</integer>
|
||||
</mesh>
|
||||
</k_points>
|
||||
|
||||
</input>
|
||||
EOF
|
||||
$ECHO " running the scf calculation for Al monatomic wire...\c"
|
||||
$PW_COMMAND < alwire.scf.xml > alwire.scf.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# complex bands of the Al monatomic wire
|
||||
cat > alwire.cond.in << EOF
|
||||
&inputcond
|
||||
outdir='$TMP_DIR/'
|
||||
prefixl='alw'
|
||||
band_file='bands.alwire'
|
||||
ikind=0
|
||||
energy0=7.0d0
|
||||
denergy=-0.2d0
|
||||
ewind=1.d0
|
||||
epsproj=1.d-3
|
||||
nz1=3
|
||||
cutplot = 1.d0
|
||||
/
|
||||
1
|
||||
0. 0. 1.0
|
||||
71
|
||||
EOF
|
||||
$ECHO " running pwcond.x to calculate the complex bands of Al wire...\c"
|
||||
$PWCOND_COMMAND < alwire.cond.in > alwire.cond.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# self-consistent calculation for bulk Ni
|
||||
cat > ni.scf.xml << EOF
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
|
||||
<input calculation="scf" prefix="ni">
|
||||
|
||||
<cell type="qecell">
|
||||
<qecell ibrav="6" alat="4.57">
|
||||
<real rank="1" n1="5">
|
||||
0.0 1.414 0.0 0.0 0.0
|
||||
</real>
|
||||
</qecell>
|
||||
</cell>
|
||||
|
||||
<atomic_species ntyp="1">
|
||||
<specie name="Ni">
|
||||
<property name="mass">
|
||||
<real>58.69</real>
|
||||
</property>
|
||||
<property name="pseudofile">
|
||||
<string>Ni.pz-nd-rrkjus.UPF</string>
|
||||
</property>
|
||||
<property name="starting_magnetization">
|
||||
<real>
|
||||
0.7
|
||||
</real>
|
||||
</property>
|
||||
</specie>
|
||||
</atomic_species>
|
||||
|
||||
<atomic_list units="alat" nat="2" >
|
||||
<atom name="Ni">
|
||||
<position>
|
||||
<real rank="1" n1="3">
|
||||
0.0 0.0 0.0
|
||||
</real>
|
||||
</position>
|
||||
</atom>
|
||||
<atom name="Ni">
|
||||
<position>
|
||||
<real rank="1" n1="3">
|
||||
0.5 0.5 0.707
|
||||
</real>
|
||||
</position>
|
||||
</atom>
|
||||
</atomic_list>
|
||||
|
||||
|
||||
<field name="InputOutput">
|
||||
|
||||
<parameter name="restart_mode">
|
||||
<string>
|
||||
from_scratch
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="pseudo_dir">
|
||||
<string>
|
||||
$PSEUDO_DIR/
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="outdir">
|
||||
<string>
|
||||
$TMP_DIR/
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<field name="Numerics">
|
||||
|
||||
<parameter name="ecutwfc">
|
||||
<real>
|
||||
25.0
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="ecutrho">
|
||||
<real>
|
||||
250.0
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="mixing_beta">
|
||||
<real>
|
||||
0.7
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="conv_thr">
|
||||
<real>
|
||||
1.0e-8
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<field name="Options">
|
||||
|
||||
<parameter name="occupations">
|
||||
<string>
|
||||
smearing
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="smearing">
|
||||
<string>
|
||||
methfessel-paxton
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="degauss">
|
||||
<real>
|
||||
0.01
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<field name="Fields">
|
||||
|
||||
<parameter name="nspin">
|
||||
<integer>
|
||||
2
|
||||
</integer>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<k_points type="automatic">
|
||||
<mesh>
|
||||
<integer rank="1" n1="6">
|
||||
4 4 3 1 1 1
|
||||
</integer>
|
||||
</mesh>
|
||||
</k_points>
|
||||
</input>
|
||||
EOF
|
||||
$ECHO " running the scf calculation for Ni bulk...\c"
|
||||
$PW_COMMAND < ni.scf.xml > ni.scf.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# complex bands of Ni
|
||||
cat > ni.cond.in << EOF
|
||||
&inputcond
|
||||
outdir='$TMP_DIR/'
|
||||
prefixl='ni'
|
||||
band_file = 'bands.ni_down'
|
||||
ikind=0
|
||||
iofspin = 2
|
||||
energy0=1.d0
|
||||
denergy=-0.2d0
|
||||
ewind=3.d0
|
||||
epsproj=1.d-4
|
||||
nz1=3
|
||||
/
|
||||
1
|
||||
0.0 0.0 1.0
|
||||
30
|
||||
EOF
|
||||
$ECHO " running pwcond.x to calculate the complex bands of Ni...\c"
|
||||
$PWCOND_COMMAND < ni.cond.in > ni.cond.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# self-consistent calculation for Al monatomic wire
|
||||
cat > alwire1.scf.xml << EOF
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
|
||||
|
||||
<input calculation="scf" prefix="alw">
|
||||
|
||||
<cell type="qecell">
|
||||
<qecell ibrav="6" alat="12.0">
|
||||
<real rank="1" n1="5">
|
||||
0.0 0.375 0.0 0.0 0.0
|
||||
</real>
|
||||
</qecell>
|
||||
</cell>
|
||||
|
||||
<atomic_species ntyp="1">
|
||||
<specie name="Al">
|
||||
<property name="mass">
|
||||
<real>26.98</real>
|
||||
</property>
|
||||
<property name="pseudofile">
|
||||
<string>Al.pz-vbc.UPF</string>
|
||||
</property>
|
||||
</specie>
|
||||
</atomic_species>
|
||||
|
||||
<atomic_list units="alat" nat="1" >
|
||||
<atom name="Al">
|
||||
<position>
|
||||
<real rank="1" n1="3">
|
||||
0.0 0.0 0.000
|
||||
</real>
|
||||
</position>
|
||||
</atom>
|
||||
</atomic_list>
|
||||
|
||||
|
||||
<field name="InputOutput">
|
||||
|
||||
<parameter name="restart_mode">
|
||||
<string>
|
||||
from_scratch
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="pseudo_dir">
|
||||
<string>
|
||||
$PSEUDO_DIR/
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="outdir">
|
||||
<string>
|
||||
$TMP_DIR/
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<field name="Numerics">
|
||||
|
||||
<parameter name="ecutwfc">
|
||||
<real>
|
||||
25.0
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="ecutrho">
|
||||
<real>
|
||||
150.0
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="mixing_beta">
|
||||
<real>
|
||||
0.7
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="conv_thr">
|
||||
<real>
|
||||
1.0e-8
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<field name="Options">
|
||||
|
||||
<parameter name="occupations">
|
||||
<string>
|
||||
smearing
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="smearing">
|
||||
<string>
|
||||
methfessel-paxton
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="degauss">
|
||||
<real>
|
||||
0.01
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<field name="Fields">
|
||||
|
||||
<parameter name="nspin">
|
||||
<integer>
|
||||
1
|
||||
</integer>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<k_points type="automatic">
|
||||
<mesh>
|
||||
<integer rank="1" n1="6">
|
||||
2 2 24 1 1 1
|
||||
</integer>
|
||||
</mesh>
|
||||
</k_points>
|
||||
|
||||
</input>
|
||||
EOF
|
||||
$ECHO " running the scf calculation for Al monatomic wire...\c"
|
||||
$PW_COMMAND < alwire1.scf.xml > alwire1.scf.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# self-consistent calculation for Al-H-Al system
|
||||
cat > AlwireH.scf.xml << EOF
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
|
||||
|
||||
<input calculation="scf" prefix="alh">
|
||||
|
||||
<cell type="qecell">
|
||||
<qecell ibrav="6" alat="12.0">
|
||||
<real rank="1" n1="5">
|
||||
0.0 1.875 0.0 0.0 0.0
|
||||
</real>
|
||||
</qecell>
|
||||
</cell>
|
||||
|
||||
<atomic_species ntyp="2">
|
||||
<specie name="Al">
|
||||
<property name="mass">
|
||||
<real>26.98</real>
|
||||
</property>
|
||||
<property name="pseudofile">
|
||||
<string>Al.pz-vbc.UPF</string>
|
||||
</property>
|
||||
</specie>
|
||||
<specie name="H">
|
||||
<property name="mass">
|
||||
<real>1.0</real>
|
||||
</property>
|
||||
<property name="pseudofile">
|
||||
<string>H.pz-vbc.UPF</string>
|
||||
</property>
|
||||
</specie>
|
||||
</atomic_species>
|
||||
|
||||
<atomic_list units="alat" nat="6" >
|
||||
<atom name="Al">
|
||||
<position>
|
||||
<real rank="1" n1="3">
|
||||
0.00000000 0.00000000 0.0000
|
||||
</real>
|
||||
</position>
|
||||
</atom>
|
||||
<atom name="Al">
|
||||
<position>
|
||||
<real rank="1" n1="3">
|
||||
0.00000000 0.00000000 0.375
|
||||
</real>
|
||||
</position>
|
||||
</atom>
|
||||
<atom name="Al">
|
||||
<position>
|
||||
<real rank="1" n1="3">
|
||||
-0.02779870 0.00000000 .75537515
|
||||
</real>
|
||||
</position>
|
||||
</atom><atom name="H">
|
||||
<position>
|
||||
<real rank="1" n1="3">
|
||||
0.19269012 0.00000000 .93750000
|
||||
</real>
|
||||
</position>
|
||||
</atom><atom name="Al">
|
||||
<position>
|
||||
<real rank="1" n1="3">
|
||||
-0.02779870 0.00000000 1.11962485
|
||||
</real>
|
||||
</position>
|
||||
</atom><atom name="Al">
|
||||
<position>
|
||||
<real rank="1" n1="3">
|
||||
0.00000000 0.00000000 1.5
|
||||
</real>
|
||||
</position>
|
||||
</atom>
|
||||
</atomic_list>
|
||||
|
||||
|
||||
<field name="InputOutput">
|
||||
|
||||
<parameter name="restart_mode">
|
||||
<string>
|
||||
from_scratch
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="pseudo_dir">
|
||||
<string>
|
||||
$PSEUDO_DIR/
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="outdir">
|
||||
<string>
|
||||
$TMP_DIR/
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<field name="Numerics">
|
||||
|
||||
<parameter name="ecutwfc">
|
||||
<real>
|
||||
25.0
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="ecutrho">
|
||||
<real>
|
||||
150.0
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="mixing_beta">
|
||||
<real>
|
||||
0.7
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="conv_thr">
|
||||
<real>
|
||||
1.0e-8
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<field name="Options">
|
||||
|
||||
<parameter name="occupations">
|
||||
<string>
|
||||
smearing
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="smearing">
|
||||
<string>
|
||||
methfessel-paxton
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="degauss">
|
||||
<real>
|
||||
0.01
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<k_points type="automatic">
|
||||
<mesh>
|
||||
<integer rank="1" n1="6">
|
||||
2 2 2 1 1 1
|
||||
</integer>
|
||||
</mesh>
|
||||
</k_points>
|
||||
|
||||
</input>
|
||||
EOF
|
||||
$ECHO " running the scf calculation for Al wire with H impurity...\c"
|
||||
$PW_COMMAND < AlwireH.scf.xml > AlwireH.scf.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# transmission calculation for the perfect Al wire
|
||||
cat > AlwireAl.cond.in << EOF
|
||||
&inputcond
|
||||
outdir='$TMP_DIR/',
|
||||
prefixl='alw',
|
||||
prefixs='alw',
|
||||
tran_file='trans.alwire',
|
||||
ikind=1,
|
||||
energy0=2.95d0,
|
||||
denergy=-0.1d0,
|
||||
ewind=1.d0,
|
||||
epsproj=1.d-3,
|
||||
nz1 = 1
|
||||
/
|
||||
1
|
||||
0.0 0.0 1.0
|
||||
100
|
||||
EOF
|
||||
$ECHO " running pwcond.x to calculate transmission of a perfect Al wire ...\c"
|
||||
$PWCOND_COMMAND < AlwireAl.cond.in > AlwireAl.cond.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# transmission calculation for the Al-C-Al
|
||||
cat > AlwireH.cond.in << EOF
|
||||
&inputcond
|
||||
outdir='$TMP_DIR/',
|
||||
prefixl='alw',
|
||||
prefixs='alh',
|
||||
tran_file='trans.alwireh',
|
||||
ikind = 1,
|
||||
energy0=3.d0,
|
||||
denergy=0.d0,
|
||||
ewind=1.d0,
|
||||
epsproj=1.d-3,
|
||||
nz1 = 1,
|
||||
/
|
||||
1
|
||||
0.0 0.0 1.0
|
||||
18
|
||||
3.0
|
||||
2.7
|
||||
2.5
|
||||
1.6
|
||||
1.0
|
||||
0.9
|
||||
0.1
|
||||
-0.1
|
||||
-0.25
|
||||
-1.15
|
||||
-1.45
|
||||
-1.9
|
||||
-3.0
|
||||
-4.0
|
||||
-5.0
|
||||
-6.0
|
||||
-6.2
|
||||
-6.45
|
||||
EOF
|
||||
$ECHO " running pwcond.x to calculate transmission of an Al wire with H...\c"
|
||||
$PWCOND_COMMAND < AlwireH.cond.in > AlwireH.cond.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR: done"
|
|
@ -1,440 +0,0 @@
|
|||
#!/bin/sh
|
||||
|
||||
# run from directory where this script is
|
||||
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
|
||||
EXAMPLE_DIR=`pwd`
|
||||
|
||||
# check whether echo has the -e option
|
||||
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : starting"
|
||||
$ECHO
|
||||
$ECHO "This example shows how to use pw.x to calculate the total energy"
|
||||
$ECHO "of fcc-Pt with a fully relativistic "
|
||||
$ECHO "pseudo-potential including spin-orbit coupling."
|
||||
$ECHO "pwcond.x is used to calculate the complex bands"
|
||||
$ECHO "including spin-orbit coupling."
|
||||
|
||||
# set the needed environment variables
|
||||
. ../../../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x pwcond.x "
|
||||
PSEUDO_LIST="Pt.rel-pz-n-rrkjus.UPF"
|
||||
|
||||
$ECHO
|
||||
$ECHO " executables directory: $BIN_DIR"
|
||||
$ECHO " pseudo directory: $PSEUDO_DIR"
|
||||
$ECHO " temporary directory: $TMP_DIR"
|
||||
$ECHO
|
||||
$ECHO " checking that needed directories and files exist...\c"
|
||||
|
||||
# check for directories
|
||||
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
|
||||
if test ! -d $DIR ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $DIR not existent or not a directory"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
|
||||
if test ! -d $DIR ; then
|
||||
mkdir $DIR
|
||||
fi
|
||||
done
|
||||
cd $EXAMPLE_DIR/results
|
||||
|
||||
# check for executables
|
||||
for FILE in $BIN_LIST ; do
|
||||
if test ! -x $BIN_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
|
||||
# check for pseudopotentials
|
||||
for FILE in $PSEUDO_LIST ; do
|
||||
if test ! -r $PSEUDO_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
|
||||
$WGET $PSEUDO_DIR/$FILE \
|
||||
http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null
|
||||
fi
|
||||
if test $? != 0; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
$ECHO " done"
|
||||
|
||||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
PWCOND_COMMAND="$PARA_PREFIX $BIN_DIR/pwcond.x $PARA_POSTFIX"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running pwcond.x as: $PWCOND_COMMAND"
|
||||
$ECHO
|
||||
|
||||
# clean TMP_DIR
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/*
|
||||
$ECHO " done"
|
||||
|
||||
# a self-consistent calculation of Pt in a tetragonal cell
|
||||
cat > pt.tet.xml << EOF
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
|
||||
|
||||
<input calculation="scf" prefix="ptt">
|
||||
|
||||
<cell type="qecell">
|
||||
<qecell ibrav="6" alat="5.23">
|
||||
<real rank="1" n1="5">
|
||||
0.0 1.4142 0.0 0.0 0.0
|
||||
</real>
|
||||
</qecell>
|
||||
</cell>
|
||||
|
||||
<atomic_species ntyp="1">
|
||||
<specie name="Pt">
|
||||
<property name="mass">
|
||||
<real>0.0</real>
|
||||
</property>
|
||||
<property name="pseudofile">
|
||||
<string>Pt.rel-pz-n-rrkjus.UPF</string>
|
||||
</property>
|
||||
<property name="starting_magnetization">
|
||||
<real>0.0</real>
|
||||
</property>
|
||||
</specie>
|
||||
</atomic_species>
|
||||
|
||||
<atomic_list units="alat" nat="2" >
|
||||
<atom name="Pt">
|
||||
<position>
|
||||
<real rank="1" n1="3">
|
||||
0.0 0.0 0.0
|
||||
</real>
|
||||
</position>
|
||||
</atom>
|
||||
<atom name="Pt">
|
||||
<position>
|
||||
<real rank="1" n1="3">
|
||||
0.5 0.5 0.7071
|
||||
</real>
|
||||
</position>
|
||||
</atom>
|
||||
</atomic_list>
|
||||
|
||||
|
||||
<field name="InputOutput">
|
||||
|
||||
<parameter name="restart_mode">
|
||||
<string>
|
||||
from_scratch
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="pseudo_dir">
|
||||
<string>
|
||||
$PSEUDO_DIR/
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="outdir">
|
||||
<string>
|
||||
$TMP_DIR/
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="tstress">
|
||||
<logical>
|
||||
true
|
||||
</logical>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<field name="Numerics">
|
||||
|
||||
<parameter name="ecutwfc">
|
||||
<real>
|
||||
30.0
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="ecutrho">
|
||||
<real>
|
||||
250.0
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="mixing_beta">
|
||||
<real>
|
||||
0.7
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="conv_thr">
|
||||
<real>
|
||||
1.0e-8
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<field name="Options">
|
||||
|
||||
<parameter name="occupations">
|
||||
<string>
|
||||
smearing
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="smearing">
|
||||
<string>
|
||||
methfessel-paxton
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="degauss">
|
||||
<real>
|
||||
0.02
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="noncolin">
|
||||
<logical>
|
||||
true
|
||||
</logical>
|
||||
</parameter>
|
||||
|
||||
<parameter name="lspinorb">
|
||||
<logical>
|
||||
true
|
||||
</logical>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<k_points type="automatic">
|
||||
<mesh>
|
||||
<integer rank="1" n1="6">
|
||||
4 4 3 1 1 1
|
||||
</integer>
|
||||
</mesh>
|
||||
</k_points>
|
||||
|
||||
</input>
|
||||
EOF
|
||||
$ECHO " running the scf calculation for Pt with tetragonal cell...\c"
|
||||
$PW_COMMAND < pt.tet.xml > pt.tet.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# Calculation of the complex bands of Pt
|
||||
cat > pt.cond.in << EOF
|
||||
&inputcond
|
||||
outdir='$TMP_DIR/'
|
||||
prefixl='ptt'
|
||||
band_file = 'bands.pt'
|
||||
ikind=0
|
||||
energy0=0.0d0
|
||||
denergy=-0.2d0
|
||||
ewind=4.d0
|
||||
epsproj=1.d-7
|
||||
/
|
||||
1
|
||||
0.0 0.0 1.0
|
||||
1
|
||||
EOF
|
||||
$ECHO " running the calculation of the complex bands of Pt...\c"
|
||||
$PWCOND_COMMAND < pt.cond.in > pt.cond.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
cat > pt4.xml << EOF
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
|
||||
|
||||
<input calculation="scf" prefix="pt4">
|
||||
|
||||
<cell type="qecell">
|
||||
<qecell ibrav="6" alat="5.23">
|
||||
<real rank="1" n1="5">
|
||||
0.0 2.8284 0.0 0.0 0.0
|
||||
</real>
|
||||
</qecell>
|
||||
</cell>
|
||||
|
||||
<atomic_species ntyp="1">
|
||||
<specie name="Pt">
|
||||
<property name="mass">
|
||||
<real>0.0</real>
|
||||
</property>
|
||||
<property name="pseudofile">
|
||||
<string>Pt.rel-pz-n-rrkjus.UPF</string>
|
||||
</property>
|
||||
</specie>
|
||||
</atomic_species>
|
||||
|
||||
<atomic_list units="alat" nat="4" >
|
||||
<atom name="Pt">
|
||||
<position>
|
||||
<real rank="1" n1="3">
|
||||
0.0 0.0 0.0
|
||||
</real>
|
||||
</position>
|
||||
</atom>
|
||||
<atom name="Pt">
|
||||
<position>
|
||||
<real rank="1" n1="3">
|
||||
0.5 0.5 0.7071
|
||||
</real>
|
||||
</position>
|
||||
</atom>
|
||||
<atom name="Pt">
|
||||
<position>
|
||||
<real rank="1" n1="3">
|
||||
0.0 0.0 1.4142
|
||||
</real>
|
||||
</position>
|
||||
</atom>
|
||||
<atom name="Pt">
|
||||
<position>
|
||||
<real rank="1" n1="3">
|
||||
0.5 0.5 2.1213
|
||||
</real>
|
||||
</position>
|
||||
</atom>
|
||||
</atomic_list>
|
||||
|
||||
|
||||
<field name="InputOutput">
|
||||
|
||||
<parameter name="restart_mode">
|
||||
<string>
|
||||
from_scratch
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="pseudo_dir">
|
||||
<string>
|
||||
$PSEUDO_DIR/
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="outdir">
|
||||
<string>
|
||||
$TMP_DIR/
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<field name="Numerics">
|
||||
|
||||
<parameter name="ecutwfc">
|
||||
<real>
|
||||
25.0
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="ecutrho">
|
||||
<real>
|
||||
150.0
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="mixing_beta">
|
||||
<real>
|
||||
0.7
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="conv_thr">
|
||||
<real>
|
||||
1.0e-8
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<field name="Options">
|
||||
|
||||
<parameter name="occupations">
|
||||
<string>
|
||||
smearing
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="smearing">
|
||||
<string>
|
||||
methfessel-paxton
|
||||
</string>
|
||||
</parameter>
|
||||
|
||||
<parameter name="degauss">
|
||||
<real>
|
||||
0.02
|
||||
</real>
|
||||
</parameter>
|
||||
|
||||
<parameter name="noncolin">
|
||||
<logical>
|
||||
true
|
||||
</logical>
|
||||
</parameter>
|
||||
|
||||
<parameter name="lspinorb">
|
||||
<logical>
|
||||
true
|
||||
</logical>
|
||||
</parameter>
|
||||
|
||||
</field>
|
||||
|
||||
<k_points type="automatic">
|
||||
<mesh>
|
||||
<integer rank="1" n1="6">
|
||||
2 2 1 1 1 1
|
||||
</integer>
|
||||
</mesh>
|
||||
</k_points>
|
||||
|
||||
</input>
|
||||
EOF
|
||||
$ECHO " running the self-consistent calculation of fcc-Pt with 4 atoms...\c"
|
||||
$PW_COMMAND < pt4.xml > pt4.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# Calculation of the transmission of Pt
|
||||
cat > pt.cond_t.in << EOF
|
||||
&inputcond
|
||||
outdir='$TMP_DIR/'
|
||||
prefixt='pt4'
|
||||
bdl=1.4142,
|
||||
ikind=1
|
||||
energy0=0.0d0
|
||||
denergy=-0.2d0
|
||||
ewind=4.d0
|
||||
epsproj=1.d-7
|
||||
/
|
||||
1
|
||||
0.0 0.0 1.0
|
||||
1
|
||||
EOF
|
||||
$ECHO " running the calculation of the transmission of fcc Pt...\c"
|
||||
$PWCOND_COMMAND < pt.cond_t.in > pt.cond_t.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR: done"
|
|
@ -212,9 +212,6 @@ U_projection_type character(len=16) DEFAULT='atomic'
|
|||
type of projection for DFT+U calculations
|
||||
(see the PWscf input file for more info)
|
||||
|
||||
wf_collect logical DEFAULT=.false.
|
||||
must be true if wf_collect is enabled in the scf calculation
|
||||
|
||||
time_limit integer DEFAULT=1.d8
|
||||
time in seconds before stopping the calculation.
|
||||
If XSpectra stops because of the time limit,
|
||||
|
|
|
@ -16,7 +16,6 @@
|
|||
tprnfor=.false.
|
||||
tstress=.false.
|
||||
verbosity='high'
|
||||
wf_collect=.false.
|
||||
/
|
||||
&SYSTEM
|
||||
degauss=0.01
|
||||
|
|
Loading…
Reference in New Issue