mirror of https://gitlab.com/QEF/q-e.git
365 lines
6.8 KiB
Bash
Executable File
365 lines
6.8 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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# function to test the exit status of a job
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. ../check_failure.sh
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$ECHO
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$ECHO "$EXAMPLE_DIR : starting"
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$ECHO
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$ECHO "This example tests effective charges and dielectric constant"
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$ECHO "together with the noncollinear or the spin-orbit part of the code"
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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="Si.rel-pbe-rrkj.UPF C.pz-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 $PSEUDO_DIR...\c"
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wget http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE \
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-O $PSEUDO_DIR/$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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#
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# self-consistent calculation. This example demonstrates the use of spin-orbit
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# together with gga-pbe. Dielectric constant and effective charges
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#
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cat > si.scf.xml << EOF
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<?xml version="1.0" encoding="UTF-8"?>
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<input calculation="scf" prefix="Si_pbe">
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<cell type="qecell">
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<qecell ibrav="2" alat="10.35">
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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="Si">
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<property name="mass">
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<real>28.0855</real>
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</property>
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<property name="pseudofile">
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<string>Si.rel-pbe-rrkj.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="Si">
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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="Si">
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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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20.0
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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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1.0d-10
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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="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 2 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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$ECHO " running pw.x for Si with gga-pbe and spin-orbit coupling...\c"
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$PW_COMMAND -xmlinput si.scf.xml > si.scf.out
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check_failure $?
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$ECHO " done"
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cat > si.phG.in << EOF
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phonons of Si at Gamma
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&inputph
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tr2_ph=1.0d-16,
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epsil=.true.,
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prefix='Si_pbe',
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fildyn='Sig.dyn',
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amass(1)=28.0855,
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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 ph.x at Gamma for Si with gga-pbe and spin-orbit coupling...\c"
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$PH_COMMAND < si.phG.in > si.phG.out
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check_failure $?
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$ECHO " done"
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# self-consistent calculation. This example demonstrates the use of
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# the noncollinear dielectric constants and effective charges.
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# For diamond these quantities are calculated in example02. The same
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# calculation is repeated here after setting noncolin=.true.
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#
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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="6.74">
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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>12.0107</real>
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</property>
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<property name="pseudofile">
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<string>C.pz-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="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="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="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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</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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$ECHO " running pw.x for C with noncolin=.true....\c"
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$PW_COMMAND -xmlinput c.scf.xml > c.scf.out
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check_failure $?
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$ECHO " done"
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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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prefix='C',
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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 ph.x at Gamma for C with noncolin=.true....\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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$ECHO
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$ECHO "$EXAMPLE_DIR: done"
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