mirror of https://gitlab.com/QEF/q-e.git
374 lines
8.0 KiB
Bash
Executable File
374 lines
8.0 KiB
Bash
Executable File
#!/bin/sh
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# run from directory where this script is
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cd `dirname $0`
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EXAMPLE_DIR=`pwd`
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# check whether echo has the -e option
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if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
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$ECHO
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$ECHO "$EXAMPLE_DIR : starting"
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$ECHO
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$ECHO "This example tests pw.x and ph.x in several cases that require "
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$ECHO "the noncollinear or the spin-orbit part of the code together "
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$ECHO "with the gga."
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$ECHO "ph.x is used to calculate the phonons at X and Gamma of fcc-Pt with gga,"
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$ECHO "and to calculate the phonons at X, X/2, and Gamma of fcc-Ni to test"
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$ECHO "the magnetic case with gga with or without spin-orbit "
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="pw.x ph.x"
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PSEUDO_LIST="Pt.rel-pbe-n-rrkjus.UPF Ni.rel-pbe-nd-rrkjus.UPF Ni.pbe-nd-rrkjus.UPF"
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$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 $NETWORK_PSEUDO/$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/Pt_pbe*
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rm -rf $TMP_DIR/_ph0/Pt_pbe*
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$ECHO " done"
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# self-consistent calculation. This example demonstrates the use of spin-orbit
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# together with gga-pbe in the nonmagnetic case
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cat > pt.scf.in << EOF
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Pt
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Pt
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&control
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calculation = 'scf'
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restart_mode='from_scratch',
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prefix='Pt_pbe',
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tprnfor = .true.,
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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/
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&system
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ibrav= 2, celldm(1) =7.55, nat= 1, ntyp= 1,
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lspinorb=.true.,
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noncolin=.true.,
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starting_magnetization=0.0,
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occupations='smearing',
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degauss=0.02,
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smearing='mv',
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ecutwfc =30.0,
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ecutrho =300.0,
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/
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&electrons
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mixing_beta = 0.7,
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conv_thr = 1.0d-12
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/
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ATOMIC_SPECIES
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Pt 0.0 Pt.rel-pbe-n-rrkjus.UPF
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ATOMIC_POSITIONS alat
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Pt 0.0000000 0.00000000 0.0
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K_POINTS AUTOMATIC
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2 2 2 1 1 1
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EOF
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$ECHO " running scf pw.x for Pt with gga-pbe and spin-orbit coupling...\c"
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$PW_COMMAND < pt.scf.in > pt.scf.out
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check_failure $?
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$ECHO " done"
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# Phonon at gamma. This example demonstrates the use of spin-orbit
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# together with gga-pbe. Phonon at gamma.
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cat > pt.phG.in << EOF
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phonons of Pt at Gamma
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&inputph
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prefix='Pt_pbe',
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outdir='$TMP_DIR'
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fildyn='ptdyn',
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tr2_ph=1.0d-16,
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/
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0.0 0.0 0.0
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EOF
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$ECHO " running ph.x at Gamma for Pt with gga-pbe and spin-orbit coupling...\c"
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$PH_COMMAND < pt.phG.in > pt.phG.out
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check_failure $?
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$ECHO " done"
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# Phonon at X. This example demonstrates the use of spin-orbit
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# together with gga-pbe.
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cat > pt.phX.in << EOF
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phonons of Pt at X
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&inputph
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prefix='Pt_pbe',
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outdir='$TMP_DIR'
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fildyn='ptdyn',
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tr2_ph=1.0d-16,
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/
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1.0 0.0 0.0
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EOF
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$ECHO " running ph.x at X for Pt with gga-pbe and spin-orbit coupling...\c"
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$PH_COMMAND < pt.phX.in > pt.phX.out
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check_failure $?
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$ECHO " done"
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#
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# self-consistent calculation. This example demonstrates the use of the
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# noncollinear calculation together with gga-pbe in the spin-polarized case.
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#
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/nickel*
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rm -rf $TMP_DIR/_ph0/nickel*
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$ECHO " done"
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#
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cat > ni.scf.in << EOF
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&control
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calculation='scf'
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restart_mode='from_scratch',
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tprnfor = .true.
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prefix='nickel',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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/
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&system
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ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1,
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nr1=27,
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nr2=27,
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nr3=27,
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noncolin=.true.,
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starting_magnetization(1)=0.5,
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degauss=0.02,
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smearing='mv',
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angle1(1)=90
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angle2(1)=90
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occupations='smearing',
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ecutwfc =27.0
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ecutrho =300.0
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/
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&electrons
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conv_thr = 1.0d-12
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Ni 0.0 Ni.pbe-nd-rrkjus.UPF
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ATOMIC_POSITIONS alat
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Ni 0.00 0.00 0.00
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K_POINTS AUTOMATIC
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6 6 6 1 1 1
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EOF
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$ECHO " running scf pw.x for noncollinear Ni with gga-pbe...\c"
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$PW_COMMAND < ni.scf.in > ni.scf.out
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check_failure $?
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$ECHO " done"
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# The phonon at gamma
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cat > ni.phG.in << EOF
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phonons of Ni at Gamma
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&inputph
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tr2_ph=1.0d-16,
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prefix='nickel',
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fildyn='niG.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 ph.x at Gamma for noncollinear Ni with gga-pbe...\c"
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$PH_COMMAND < ni.phG.in > ni.phG.out
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check_failure $?
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$ECHO " done"
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# Phonon at X
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cat > ni.phX.in << EOF
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phonons of Ni at X
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&inputph
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tr2_ph=1.0d-16,
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prefix='nickel',
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fildyn='nix.dyn',
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outdir='$TMP_DIR/'
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/
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0.0 0.0 1.0
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EOF
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$ECHO " running ph.x at X for noncollinear Ni with gga-pbe...\c"
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$PH_COMMAND < ni.phX.in > ni.phX.out
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check_failure $?
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$ECHO " done"
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# Phonon at X/2
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cat > ni.phX2.in << EOF
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phonons of Ni at X/2
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&inputph
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tr2_ph=1.0d-16,
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prefix='nickel',
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fildyn='nix.dyn',
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outdir='$TMP_DIR/'
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/
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0.0 0.0 0.5
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EOF
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$ECHO " running ph.x at X/2 (0.5, 0., 0.) for noncollinear Ni with gga-pbe...\c"
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$PH_COMMAND < ni.phX2.in > ni.phX2.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 the
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# noncollinear calculations together with gga-pbe and spin-orbit
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# in the spin-polarized case.
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/ni_so*
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rm -rf $TMP_DIR/_ph0/ni_so*
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$ECHO " done"
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cat > ni_so.scf.in << EOF
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&control
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calculation='scf'
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restart_mode='from_scratch',
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tprnfor = .true.
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prefix='ni_so',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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/
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&system
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ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1,
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nr1=27,
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nr2=27,
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nr3=27,
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lspinorb=.true.,
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noncolin=.true.,
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starting_magnetization(1)=0.5,
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degauss=0.02,
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angle1(1)=90,
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smearing='mv',
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occupations='smearing',
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ecutwfc =27.0
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ecutrho =300.0
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/
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&electrons
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conv_thr = 1.0d-12
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Ni 0.0 Ni.rel-pbe-nd-rrkjus.UPF
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ATOMIC_POSITIONS alat
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Ni 0.00 0.00 0.00
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K_POINTS AUTOMATIC
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6 6 6 1 1 1
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EOF
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$ECHO " running scf pw.x for Ni with gga-pbe and spin-orbit...\c"
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$PW_COMMAND < ni_so.scf.in > ni_so.scf.out
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check_failure $?
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$ECHO " done"
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# The phonon at gamma
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cat > ni_so.phG.in << EOF
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phonons of Ni at Gamma
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&inputph
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tr2_ph=1.0d-16,
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prefix='ni_so',
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fildyn='niG.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 ph.x at Gamma for Ni with gga-pbe and spin_orbit...\c"
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$PH_COMMAND < ni_so.phG.in > ni_so.phG.out
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check_failure $?
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$ECHO " done"
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# The phonon at X
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cat > ni_so.phX.in << EOF
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phonons of Ni at X
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&inputph
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tr2_ph=1.0d-14,
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prefix='ni_so',
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fildyn='nix.dyn',
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outdir='$TMP_DIR/'
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/
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0.0 0.0 1.0
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EOF
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$ECHO " running ph.x at X for Ni with gga-pbe with spin-orbit...\c"
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$PH_COMMAND < ni_so.phX.in > ni_so.phX.out
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check_failure $?
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$ECHO " done"
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# The phonon at X/2
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cat > ni_so.phX2.in << EOF
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phonons of Ni at X/2
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&inputph
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tr2_ph=1.0d-14,
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prefix='ni_so',
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fildyn='nix.dyn',
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outdir='$TMP_DIR/'
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/
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0.0 0.0 0.5
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EOF
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$ECHO " running ph.x at X/2 (0.5, 0., 0.) for Ni with gga-pbe with spin-orbit...\c"
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$PH_COMMAND < ni_so.phX2.in > ni_so.phX2.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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