mirror of https://gitlab.com/QEF/q-e.git
322 lines
6.9 KiB
Bash
Executable File
322 lines
6.9 KiB
Bash
Executable File
#!/bin/sh
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# run from directory where this script is
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cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
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EXAMPLE_DIR=`pwd`
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# check whether echo has the -e option
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if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
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$ECHO
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$ECHO "$EXAMPLE_DIR : starting"
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$ECHO
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$ECHO "This example tests the Born effective charges and dielectric constant"
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$ECHO "together with the noncollinear or the spin-orbit part of the code"
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$ECHO "The collinear version for insulators with fixed total "
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$ECHO "magnetization is also tested."
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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 O.pbe-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/Si_pbe*
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rm -rf $TMP_DIR/_ph0/Si_pbe*
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$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.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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prefix='Si_pbe',
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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) =10.35, nat= 2, ntyp= 1,
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ecutwfc = 20.0
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noncolin=.true.,
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lspinorb=.true.,
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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-10
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/
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ATOMIC_SPECIES
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Si 28.0855 Si.rel-pbe-rrkj.UPF
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ATOMIC_POSITIONS (alat)
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Si 0.00 0.00 0.00
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Si 0.25 0.25 0.25
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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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$ECHO " running pw.x for Si with gga-pbe and spin-orbit coupling...\c"
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$PW_COMMAND < si.scf.in > 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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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/carbon*
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rm -rf $TMP_DIR/_ph0/carbon*
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$ECHO " done"
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#
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cat > c.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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prefix='carbon',
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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) =6.74, nat= 2, ntyp= 1,
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noncolin=.true.,
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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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mixing_beta = 0.7
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conv_thr = 1.0d-9
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/
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ATOMIC_SPECIES
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C 12.0107 C.pz-rrkjus.UPF
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ATOMIC_POSITIONS (alat)
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C 0.00 0.00 0.00
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C 0.25 0.25 0.25
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K_POINTS AUTOMATIC
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4 4 4 1 1 1
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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 < c.scf.in > 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='carbon',
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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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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/o2_mol*
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rm -rf $TMP_DIR/_ph0/o2_mol*
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$ECHO " done"
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cat > o2.scf.in << EOF
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o2
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o2 molecule in a cubic box
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&control
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calculation = 'relax',
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prefix='o2_mol',
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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= 1,
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celldm(1) =10.0,
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nat=2,
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ntyp= 1,
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ecutwfc =45,
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ecutrho =500,
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nspin=2
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starting_magnetization=0.5,
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tot_magnetization=2.0
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/
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&electrons
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mixing_beta = 0.5,
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conv_thr = 1.0d-10
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/
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&ions
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/
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ATOMIC_SPECIES
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O 0.0 O.pbe-rrkjus.UPF
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ATOMIC_POSITIONS BOHR
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O -1.156 0.000000000 0.000000000
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O 1.156 0.000000000 0.000000000
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K_POINTS AUTOMATIC
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1 1 1 0 0 0
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EOF
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$ECHO " running pw.x at Gamma for O2 with LSDA and constrained magnetization...\c"
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$PW_COMMAND < o2.scf.in > o2.scf.out
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check_failure $?
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$ECHO " done"
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cat > o2.phG.in << EOF
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phonons of O2 at Gamma
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&inputph
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tr2_ph=1.0d-15,
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epsil=.true.,
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zue=.true.,
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prefix='o2_mol',
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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 O2 with LSDA and constrained magnetization...\c"
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$PH_COMMAND < o2.phG.in > o2.phG.out
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check_failure $?
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$ECHO " done"
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/o2_nc_mol*
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rm -rf $TMP_DIR/_ph0/o2_nc_mol*
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$ECHO " done"
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cat > o2_nc.scf.in << EOF
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o2
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o2 molecule in a cubic box
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&control
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calculation = 'relax',
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prefix='o2_nc_mol',
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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= 1,
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celldm(1) =10.0,
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nat=2,
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ntyp= 1,
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ecutwfc =45,
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ecutrho =500,
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nspin=4
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starting_magnetization=0.5,
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/
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&electrons
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mixing_beta = 0.5,
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conv_thr = 1.0d-10
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/
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&ions
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/
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ATOMIC_SPECIES
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O 0.0 O.pbe-rrkjus.UPF
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ATOMIC_POSITIONS BOHR
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O 0.0 0.0 -1.156
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O 0.0 0.0 1.156
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K_POINTS AUTOMATIC
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1 1 1 0 0 0
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EOF
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$ECHO " running pw.x at Gamma for O2 with noncolin=.true....\c"
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$PW_COMMAND < o2_nc.scf.in > o2_nc.scf.out
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check_failure $?
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$ECHO " done"
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cat > o2_nc.phG.in << EOF
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phonons of O2 at Gamma
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&inputph
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tr2_ph=1.0d-15,
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epsil=.true.,
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zue=.true.,
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prefix='o2_nc_mol',
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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 O2 with noncolin=.true....\c"
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$PH_COMMAND < o2_nc.phG.in > o2_nc.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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