#!/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 to relax a 2-atom cell of As" $ECHO "at 2 different pressures, 0 kbar and 500 kbar. At those pressures" $ECHO "As relax to different structures, sc and A7." $ECHO "Two strategies are used: Wentzcovitch damped dynamics and bfgs." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x" PSEUDO_LIST="As.pz-bhs.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" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO # VCS-MD calculation cat > As.vcs00.in << EOF &CONTROL calculation = "vc-relax" , restart_mode = 'from_scratch' , outdir='$TMP_DIR/' , pseudo_dir = '$PSEUDO_DIR' , disk_io = 'default' , verbosity = 'default' , tstress = .true. , tprnfor = .true. , nstep = 55 , etot_conv_thr = 1.0E-5 , forc_conv_thr = 1.0D-4 , iprint = 1 , max_seconds = 6000 , dt = 150 , / &SYSTEM ibrav = 0 , A = 3.70971016 , ! B = 3.70971016 , ! C = 3.70971016 , ! cosAB = 0.49517470 , ! cosAC = 0.49517470 , ! cosBC = 0.49517470 , nat = 2 , ntyp = 1 , ecutwfc = 25.0 , ecutrho = 100.0 , nbnd = 9 , occupations = 'smearing' , smearing = 'mv' , degauss = 0.005 , nspin = 1 , lda_plus_u = .false. , / &ELECTRONS electron_maxstep = 70 , conv_thr = 1.0d-7 , diagonalization = 'david' , / &IONS / &CELL cell_dynamics = 'damp-w' , press = 0.00 , wmass = 0.00700000 , / CELL_PARAMETERS 0.58012956 0.00000000 0.81452422 -0.29006459 0.50240689 0.81452422 -0.29006459 -0.50240689 0.81452422 ATOMIC_SPECIES As 74.90000 As.pz-bhs.UPF ATOMIC_POSITIONS crystal As 0.290010 0.290010 0.290010 As -0.290010 -0.290010 -0.290010 K_POINTS automatic 4 4 4 1 1 1 EOF $ECHO " running the VCS-MD calculation for As at 0 kbar. \c" $PW_COMMAND < As.vcs00.in > As.vcs00.out $ECHO " done" # VCS-MD calculation cat > As.vcs500.in << EOF &CONTROL calculation = "vc-relax" , restart_mode = 'from_scratch' , outdir='$TMP_DIR/' , pseudo_dir = '$PSEUDO_DIR' , disk_io = 'default' , verbosity = 'default' , tstress = .true. , tprnfor = .true. , nstep = 55 , etot_conv_thr = 1.0E-5 , forc_conv_thr = 1.0D-4 , iprint = 1 , max_seconds = 6000 , dt = 150 , / &SYSTEM ibrav = 0 , A = 3.70971016 , ! B = 3.70971016 , ! C = 3.70971016 , ! cosAB = 0.49517470 , ! cosAC = 0.49517470 , ! cosBC = 0.49517470 , nat = 2 , ntyp = 1 , ecutwfc = 25.0 , ecutrho = 100.0 , nbnd = 9 , occupations = 'smearing' , smearing = 'mv' , degauss = 0.005 , nspin = 1 , lda_plus_u = .false. , / &ELECTRONS electron_maxstep = 70 , conv_thr = 1.0d-7 , diagonalization = 'david' , / &IONS / &CELL cell_dynamics = 'damp-w' , press = 500.00 , wmass = 0.00700000 , / CELL_PARAMETERS 0.58012956 0.00000000 0.81452422 -0.29006459 0.50240689 0.81452422 -0.29006459 -0.50240689 0.81452422 ATOMIC_SPECIES As 74.90000 As.pz-bhs.UPF ATOMIC_POSITIONS crystal As 0.290010 0.290010 0.290010 As -0.290010 -0.290010 -0.290010 K_POINTS automatic 4 4 4 1 1 1 EOF $ECHO " running the VCS-MD calculation for As at 500 kbar. \c" $PW_COMMAND < As.vcs500.in > As.vcs500.out $ECHO " done" # bfgs vc-relax calculation cat > As.bfgs00.in << EOF &CONTROL calculation = "vc-relax" , restart_mode = 'from_scratch' , outdir='$TMP_DIR/' , pseudo_dir = '$PSEUDO_DIR' , etot_conv_thr = 1.0E-5 , forc_conv_thr = 1.0D-4 , / &SYSTEM ibrav = 0 , A = 3.70971016 , ! B = 3.70971016 , ! C = 3.70971016 , ! cosAB = 0.49517470 , ! cosAC = 0.49517470 , ! cosBC = 0.49517470 , nat = 2 , ntyp = 1 , ecutwfc = 25.0 , ecutrho = 100.0 , nbnd = 9 , occupations = 'smearing' , smearing = 'mv' , degauss = 0.005 , / &ELECTRONS conv_thr = 1.0d-7 , / &IONS / &CELL cell_dynamics = 'bfgs' , press = 0.00 , / CELL_PARAMETERS 0.58012956 0.00000000 0.81452422 -0.29006459 0.50240689 0.81452422 -0.29006459 -0.50240689 0.81452422 ATOMIC_SPECIES As 74.90000 As.pz-bhs.UPF ATOMIC_POSITIONS crystal As 0.290010 0.290010 0.290010 As -0.290010 -0.290010 -0.290010 K_POINTS automatic 4 4 4 1 1 1 EOF $ECHO " running the bfgs vc-relax calculation for As at 0 kbar. \c" $PW_COMMAND < As.bfgs00.in > As.bfgs00.out $ECHO " done" # bfgs vc-relax calculation cat > As.bfgs500.in << EOF &CONTROL calculation = "vc-relax" , restart_mode = 'from_scratch' , outdir='$TMP_DIR/' , pseudo_dir = '$PSEUDO_DIR' , etot_conv_thr = 1.0E-5 , forc_conv_thr = 1.0D-4 , / &SYSTEM ibrav = 0 , A = 3.70971016 , ! B = 3.70971016 , ! C = 3.70971016 , ! cosAB = 0.49517470 , ! cosAC = 0.49517470 , ! cosBC = 0.49517470 , nat = 2 , ntyp = 1 , ecutwfc = 25.0 , ecutrho = 100.0 , nbnd = 9 , occupations = 'smearing' , smearing = 'mv' , degauss = 0.005 , / &ELECTRONS conv_thr = 1.0d-7 , / &IONS / &CELL cell_dynamics = 'bfgs' , press = 500.00 , / CELL_PARAMETERS 0.58012956 0.00000000 0.81452422 -0.29006459 0.50240689 0.81452422 -0.29006459 -0.50240689 0.81452422 ATOMIC_SPECIES As 74.90000 As.pz-bhs.UPF ATOMIC_POSITIONS crystal As 0.290010 0.290010 0.290010 As -0.290010 -0.290010 -0.290010 K_POINTS automatic 4 4 4 1 1 1 EOF $ECHO " running the bfgs vc-relax calculation for As at 500 kbar. \c" $PW_COMMAND < As.bfgs500.in > As.bfgs500.out $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/pwscf* $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR : done"