#!/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 and projwfc.x to calculate" $ECHO "the Magnetic Anisotropy Energy n Co using the Force Theorem" # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x projwfc.x" PSEUDO_LIST="Co.pbe-nd-rrkjus.UPF CorelUSPBE.RRKJ3.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 $NETWORK_PSEUDO/$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 $PARA_POSTFIX" PROJ_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO # self-consistent calculation for 3-layer Co slab, no SOC cat > sr.in << EOF &control calculation = 'scf', restart_mode = 'from_scratch', pseudo_dir = '$PSEUDO_DIR/', outdir = '$TMP_DIR/', prefix = 'sr' / &system ibrav = 4, celldm(1) = 4.723553684826, celldm(3) = 10.0, nat= 3, ntyp= 1, nspin = 2, ecutwfc = 25.0, ecutrho = 200.0, occupations='smearing', smearing='mv', degauss=0.005 starting_magnetization(1)=1.0, / &electrons conv_thr = 1.0e-10 mixing_mode = 'local-TF' mixing_beta = 0.7 / &ions / ATOMIC_SPECIES Co 58.933 Co.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS {angstrom} Co 1.249798200 0.721571500 0.000000000 Co 0.000000000 0.000000000 2.019286000 Co 1.249798200 0.721571500 4.038572000 K_POINTS (automatic) 12 12 1 1 1 0 EOF $ECHO " running SR calculation ...\c" $PW_COMMAND < sr.in > sr.out check_failure $? $ECHO " done" $ECHO " create SOC folders and copy there SR density and spin moment...\c" mkdir $TMP_DIR/par.save mkdir $TMP_DIR/per.save cp $TMP_DIR/sr.save/data-file.xml $TMP_DIR/par.save/ cp $TMP_DIR/sr.save/charge-density.dat $TMP_DIR/par.save/ cp $TMP_DIR/sr.save/spin-polarization.dat $TMP_DIR/par.save/ cp $TMP_DIR/sr.save/data-file.xml $TMP_DIR/per.save/ cp $TMP_DIR/sr.save/charge-density.dat $TMP_DIR/per.save/ cp $TMP_DIR/sr.save/spin-polarization.dat $TMP_DIR/per.save/ # NSCF run with SOC for parallel configuration cat > par.in << EOF &control calculation='nscf' restart_mode='from_scratch', pseudo_dir = '$PSEUDO_DIR/', outdir = '$TMP_DIR/', prefix='par' verbosity = 'high' wf_collect = .true. / &system ibrav = 4, celldm(1) = 4.723553684826, celldm(3) = 10.0, nat= 3, ntyp= 1, ecutwfc = 25.0, ecutrho = 200.0, occupations='smearing', smearing='mv', degauss=0.005 starting_magnetization(1)=1.0, noncolin = .true. lspinorb = .true. angle1(1) = 90, angle2(1) = 0, lforcet = .true. nosym = .true. / &electrons startingpot = 'file' diago_thr_init = 1.d-14 mixing_mode = 'local-TF' mixing_beta = 0.7 / &ions / ATOMIC_SPECIES Co 58.933 CorelUSPBE.RRKJ3.UPF ATOMIC_POSITIONS {angstrom} Co 1.249798200 0.721571500 0.000000000 Co 0.000000000 0.000000000 2.019286000 Co 1.249798200 0.721571500 4.038572000 K_POINTS (automatic) 4 4 1 1 1 0 EOF $ECHO " NSCF run with SOC for parallel configuration ...\c" $PW_COMMAND < par.in > par.out check_failure $? $ECHO " done" # NSCF run with SOC for perpendicular configuration cat > per.in << EOF &control calculation='nscf' restart_mode='from_scratch', pseudo_dir = '$PSEUDO_DIR/', outdir = '$TMP_DIR/', prefix='per' verbosity = 'high' wf_collect = .true. / &system ibrav = 4, celldm(1) = 4.723553684826, celldm(3) = 10.0, nat= 3, ntyp= 1, ecutwfc = 25.0, ecutrho = 200.0, occupations='smearing', smearing='mv', degauss=0.005 starting_magnetization(1)=1.0, noncolin = .true. lspinorb = .true. angle1(1) = 0, angle2(1) = 0, lforcet = .true. nosym = .true. / &electrons startingpot = 'file' diago_thr_init = 1.d-14 mixing_mode = 'local-TF' mixing_beta = 0.7 / &ions / ATOMIC_SPECIES Co 58.933 CorelUSPBE.RRKJ3.UPF ATOMIC_POSITIONS {angstrom} Co 1.249798200 0.721571500 0.000000000 Co 0.000000000 0.000000000 2.019286000 Co 1.249798200 0.721571500 4.038572000 K_POINTS (automatic) 4 4 1 1 1 0 EOF $ECHO " NSCF run with SOC for perpendicular configuration ...\c" $PW_COMMAND < per.in > per.out check_failure $? $ECHO " done" # projection for parallel configuration cat > proj_par.in << EOF &projwfc outdir = '$TMP_DIR/', prefix='par' Emin = -25.0 Emax=25.0 DeltaE=0.01 degauss = 0.005 ngauss = -1 lsym = .false. filproj = 'eband_par.dat' ef_0 = -0.481064464641450 lforcet = .true. / EOF $ECHO " running projection for parallel configuration ...\c" $PROJ_COMMAND < proj_par.in > proj_par.out check_failure $? $ECHO " done" # projection for perpendicular configuration cat > proj_per.in << EOF &projwfc outdir = '$TMP_DIR/', prefix='per' Emin = -25.0 Emax=25.0 DeltaE=0.01 degauss = 0.005 ngauss = -1 lsym = .false. filproj = 'eband_per.dat' ef_0 = -0.481064464641450 lforcet = .true. / EOF $ECHO " running projection for perpendicular configuration ...\c" $PROJ_COMMAND < proj_per.in > proj_per.out check_failure $? $ECHO " done"