mirror of https://gitlab.com/QEF/q-e.git
276 lines
6.3 KiB
Bash
Executable File
276 lines
6.3 KiB
Bash
Executable File
#!/bin/sh
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# run from directory where this script is
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cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
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EXAMPLE_DIR=`pwd`
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# check whether echo has the -e option
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if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
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$ECHO
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$ECHO "$EXAMPLE_DIR : starting"
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$ECHO
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$ECHO "This example shows how to use pw.x and projwfc.x to calculate"
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$ECHO "the Magnetic Anisotropy Energy in Co using the Force Theorem"
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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 projwfc.x"
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PSEUDO_LIST="Co.pbe-nd-rrkjus.UPF Co.rel-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 " 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 $PARA_POSTFIX"
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PROJ_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX"
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$ECHO
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$ECHO " running pw.x as: $PW_COMMAND"
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$ECHO
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# self-consistent calculation for 3-layer Co slab, no SOC
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cat > sr.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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pseudo_dir = '$PSEUDO_DIR/',
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outdir = '$TMP_DIR/',
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prefix = 'sr'
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/
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&system
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ibrav = 4,
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celldm(1) = 4.723553684826,
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celldm(3) = 10.0,
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nat= 3,
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ntyp= 1,
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nspin = 2,
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ecutwfc = 25.0,
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ecutrho = 200.0,
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occupations='smearing',
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smearing='mv',
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degauss=0.005
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starting_magnetization(1)=1.0,
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/
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&electrons
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conv_thr = 1.0e-10
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mixing_mode = 'local-TF'
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mixing_beta = 0.7
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/
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&ions
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/
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ATOMIC_SPECIES
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Co 58.933 Co.pbe-nd-rrkjus.UPF
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ATOMIC_POSITIONS {angstrom}
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Co 1.249798200 0.721571500 0.000000000
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Co 0.000000000 0.000000000 2.019286000
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Co 1.249798200 0.721571500 4.038572000
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K_POINTS (automatic)
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12 12 1 1 1 0
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EOF
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$ECHO " running SR calculation ...\c"
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$PW_COMMAND < sr.in > sr.out
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check_failure $?
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$ECHO " done"
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$ECHO " create SOC folders and copy there SR density and spin moment...\c"
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mkdir -p $TMP_DIR/par.save
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mkdir -p $TMP_DIR/per.save
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cp $TMP_DIR/sr.save/data-file*.xml $TMP_DIR/par.save/
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cp $TMP_DIR/sr.save/charge-density.dat $TMP_DIR/par.save/
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cp $TMP_DIR/sr.save/data-file*.xml $TMP_DIR/per.save/
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cp $TMP_DIR/sr.save/charge-density.dat $TMP_DIR/per.save/
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$ECHO " done"
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# NSCF run with SOC for parallel configuration
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cat > par.in << EOF
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&control
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calculation='nscf'
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restart_mode='from_scratch',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir = '$TMP_DIR/',
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prefix='par'
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verbosity = 'high'
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/
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&system
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ibrav = 4,
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celldm(1) = 4.723553684826,
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celldm(3) = 10.0,
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nat= 3,
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ntyp= 1,
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ecutwfc = 25.0,
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ecutrho = 200.0,
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occupations='smearing',
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smearing='mv',
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degauss=0.005
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starting_magnetization(1)=1.0,
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noncolin = .true.
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lspinorb = .true.
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angle1(1) = 90,
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angle2(1) = 0,
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lforcet = .true.
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nosym = .true.
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/
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&electrons
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startingpot = 'file'
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diago_thr_init = 1.d-14
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mixing_mode = 'local-TF'
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mixing_beta = 0.7
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/
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&ions
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/
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ATOMIC_SPECIES
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Co 58.933 Co.rel-pbe-nd-rrkjus.UPF
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ATOMIC_POSITIONS {angstrom}
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Co 1.249798200 0.721571500 0.000000000
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Co 0.000000000 0.000000000 2.019286000
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Co 1.249798200 0.721571500 4.038572000
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K_POINTS (automatic)
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4 4 1 1 1 0
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EOF
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$ECHO " NSCF run with SOC for parallel configuration ...\c"
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$PW_COMMAND < par.in > par.out
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check_failure $?
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$ECHO " done"
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# NSCF run with SOC for perpendicular configuration
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cat > per.in << EOF
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&control
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calculation='nscf'
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restart_mode='from_scratch',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir = '$TMP_DIR/',
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prefix='per'
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verbosity = 'high'
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/
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&system
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ibrav = 4,
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celldm(1) = 4.723553684826,
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celldm(3) = 10.0,
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nat= 3,
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ntyp= 1,
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ecutwfc = 25.0,
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ecutrho = 200.0,
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occupations='smearing',
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smearing='mv',
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degauss=0.005
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starting_magnetization(1)=1.0,
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noncolin = .true.
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lspinorb = .true.
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angle1(1) = 0,
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angle2(1) = 0,
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lforcet = .true.
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nosym = .true.
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/
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&electrons
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startingpot = 'file'
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diago_thr_init = 1.d-14
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mixing_mode = 'local-TF'
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mixing_beta = 0.7
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/
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&ions
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/
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ATOMIC_SPECIES
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Co 58.933 Co.rel-pbe-nd-rrkjus.UPF
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ATOMIC_POSITIONS {angstrom}
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Co 1.249798200 0.721571500 0.000000000
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Co 0.000000000 0.000000000 2.019286000
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Co 1.249798200 0.721571500 4.038572000
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K_POINTS (automatic)
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4 4 1 1 1 0
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EOF
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$ECHO " NSCF run with SOC for perpendicular configuration ...\c"
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$PW_COMMAND < per.in > per.out
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check_failure $?
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$ECHO " done"
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# projection for parallel configuration
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cat > proj_par.in << EOF
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&projwfc
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outdir = '$TMP_DIR/',
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prefix='par'
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Emin = -25.0
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Emax=25.0
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DeltaE=0.01
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degauss = 0.005
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ngauss = -1
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lsym = .false.
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filproj = 'eband_par.dat'
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ef_0 = -0.454721315571854
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lforcet = .true.
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/
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EOF
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$ECHO " running projection for parallel configuration ...\c"
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$PROJ_COMMAND < proj_par.in > proj_par.out
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check_failure $?
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$ECHO " done"
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# projection for perpendicular configuration
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cat > proj_per.in << EOF
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&projwfc
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outdir = '$TMP_DIR/',
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prefix='per'
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Emin = -25.0
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Emax=25.0
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DeltaE=0.01
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degauss = 0.005
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ngauss = -1
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lsym = .false.
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filproj = 'eband_per.dat'
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ef_0 = -0.454721315571854
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lforcet = .true.
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/
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EOF
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$ECHO " running projection for perpendicular configuration ...\c"
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$PROJ_COMMAND < proj_per.in > proj_per.out
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check_failure $?
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$ECHO " done"
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