#!/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 calculate the total energy " $ECHO "of 162 Au atom slab." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x" PSEUDO_LIST="" $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 # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > Au162atom6layerpaw.in << EOF &control calculation = 'scf' restart_mode='from_scratch', prefix='gold', tstress = .true. tprnfor = .true. pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 0, nat= 162, ntyp= 1, celldm(1)=16.12d0, ecutwfc =30, ecutrho = 400,noncolin = .TRUE.,lspinorb = .TRUE., occupations='smearing', smearing='methfessel-paxton', degauss=0.05d0 / &electrons mixing_mode = 'plain' mixing_beta = 0.7d0 conv_thr = 1.0d-6 / CELL_PARAMETERS 1. 0. 0. 0. 3. 0. 0. 0. 3.8 ATOMIC_SPECIES Au 196.966 Au.rel-pbe-dn-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS {angstrom} Au 0.0000000000000000 0.0000000000000000 0.0000000000000000 Au 0.0000000000000000 2.8444444999999998 0.0000000000000000 Au 0.0000000000000000 5.6888889999999996 0.0000000000000000 Au 0.0000000000000000 8.5333337999999994 0.0000000000000000 Au 0.0000000000000000 11.377777999999999 0.0000000000000000 Au 0.0000000000000000 14.222222000000000 0.0000000000000000 Au 0.0000000000000000 17.066668000000000 0.0000000000000000 Au 0.0000000000000000 19.911111999999999 0.0000000000000000 Au 0.0000000000000000 22.755555999999999 0.0000000000000000 Au 1.4222223000000001 1.4222223000000001 2.0113249000000000 Au 1.4222223000000001 4.2666668999999997 2.0113249000000000 Au 1.4222223000000001 7.1111111999999999 2.0113249000000000 Au 1.4222223000000001 9.9555559000000002 2.0113249000000000 Au 1.4222223000000001 12.800000000000001 2.0113249000000000 Au 1.4222223000000001 15.644444000000000 2.0113249000000000 Au 1.4222223000000001 18.488890000000001 2.0113249000000000 Au 1.4222223000000001 21.333334000000001 2.0113249000000000 Au 1.4222223000000001 24.177778000000000 2.0113249000000000 Au 0.0000000000000000 0.0000000000000000 4.0226497999999999 Au 0.0000000000000000 2.8444444999999998 4.0226497999999999 Au 0.0000000000000000 5.6888889999999996 4.0226497999999999 Au 0.0000000000000000 8.5333337999999994 4.0226497999999999 Au 0.0000000000000000 11.377777999999999 4.0226497999999999 Au 0.0000000000000000 14.222222000000000 4.0226497999999999 Au 0.0000000000000000 17.066668000000000 4.0226497999999999 Au 0.0000000000000000 19.911111999999999 4.0226497999999999 Au 0.0000000000000000 22.755555999999999 4.0226497999999999 Au 1.4222223000000001 1.4222223000000001 6.0339745999999996 Au 1.4222223000000001 4.2666668999999997 6.0339745999999996 Au 1.4222223000000001 7.1111111999999999 6.0339745999999996 Au 1.4222223000000001 9.9555559000000002 6.0339745999999996 Au 1.4222223000000001 12.800000000000001 6.0339745999999996 Au 1.4222223000000001 15.644444000000000 6.0339745999999996 Au 1.4222223000000001 18.488890000000001 6.0339745999999996 Au 1.4222223000000001 21.333334000000001 6.0339745999999996 Au 1.4222223000000001 24.177778000000000 6.0339745999999996 Au 0.0000000000000000 0.0000000000000000 8.0452995000000005 Au 0.0000000000000000 2.8444444999999998 8.0452995000000005 Au 0.0000000000000000 5.6888889999999996 8.0452995000000005 Au 0.0000000000000000 8.5333337999999994 8.0452995000000005 Au 0.0000000000000000 11.377777999999999 8.0452995000000005 Au 0.0000000000000000 14.222222000000000 8.0452995000000005 Au 0.0000000000000000 17.066668000000000 8.0452995000000005 Au 0.0000000000000000 19.911111999999999 8.0452995000000005 Au 0.0000000000000000 22.755555999999999 8.0452995000000005 Au 1.4222223000000001 1.4222223000000001 10.056623999999999 Au 1.4222223000000001 4.2666668999999997 10.056623999999999 Au 1.4222223000000001 7.1111111999999999 10.056623999999999 Au 1.4222223000000001 9.9555559000000002 10.056623999999999 Au 1.4222223000000001 12.800000000000001 10.056623999999999 Au 1.4222223000000001 15.644444000000000 10.056623999999999 Au 1.4222223000000001 18.488890000000001 10.056623999999999 Au 1.4222223000000001 21.333334000000001 10.056623999999999 Au 1.4222223000000001 24.177778000000000 10.056623999999999 Au 2.8444444999999998 0.0000000000000000 0.0000000000000000 Au 2.8444444999999998 2.8444444999999998 0.0000000000000000 Au 2.8444444999999998 5.6888889999999996 0.0000000000000000 Au 2.8444444999999998 8.5333337999999994 0.0000000000000000 Au 2.8444444999999998 11.377777999999999 0.0000000000000000 Au 2.8444444999999998 14.222222000000000 0.0000000000000000 Au 2.8444444999999998 17.066668000000000 0.0000000000000000 Au 2.8444444999999998 19.911111999999999 0.0000000000000000 Au 2.8444444999999998 22.755555999999999 0.0000000000000000 Au 4.2666668999999997 1.4222223000000001 2.0113249000000000 Au 4.2666668999999997 4.2666668999999997 2.0113249000000000 Au 4.2666668999999997 7.1111111999999999 2.0113249000000000 Au 4.2666668999999997 9.9555559000000002 2.0113249000000000 Au 4.2666668999999997 12.800000000000001 2.0113249000000000 Au 4.2666668999999997 15.644444000000000 2.0113249000000000 Au 4.2666668999999997 18.488890000000001 2.0113249000000000 Au 4.2666668999999997 21.333334000000001 2.0113249000000000 Au 4.2666668999999997 24.177778000000000 2.0113249000000000 Au 2.8444444999999998 0.0000000000000000 4.0226497999999999 Au 2.8444444999999998 2.8444444999999998 4.0226497999999999 Au 2.8444444999999998 5.6888889999999996 4.0226497999999999 Au 2.8444444999999998 8.5333337999999994 4.0226497999999999 Au 2.8444444999999998 11.377777999999999 4.0226497999999999 Au 2.8444444999999998 14.222222000000000 4.0226497999999999 Au 2.8444444999999998 17.066668000000000 4.0226497999999999 Au 2.8444444999999998 19.911111999999999 4.0226497999999999 Au 2.8444444999999998 22.755555999999999 4.0226497999999999 Au 4.2666668999999997 1.4222223000000001 6.0339745999999996 Au 4.2666668999999997 4.2666668999999997 6.0339745999999996 Au 4.2666668999999997 7.1111111999999999 6.0339745999999996 Au 4.2666668999999997 9.9555559000000002 6.0339745999999996 Au 4.2666668999999997 12.800000000000001 6.0339745999999996 Au 4.2666668999999997 15.644444000000000 6.0339745999999996 Au 4.2666668999999997 18.488890000000001 6.0339745999999996 Au 4.2666668999999997 21.333334000000001 6.0339745999999996 Au 4.2666668999999997 24.177778000000000 6.0339745999999996 Au 2.8444444999999998 0.0000000000000000 8.0452995000000005 Au 2.8444444999999998 2.8444444999999998 8.0452995000000005 Au 2.8444444999999998 5.6888889999999996 8.0452995000000005 Au 2.8444444999999998 8.5333337999999994 8.0452995000000005 Au 2.8444444999999998 11.377777999999999 8.0452995000000005 Au 2.8444444999999998 14.222222000000000 8.0452995000000005 Au 2.8444444999999998 17.066668000000000 8.0452995000000005 Au 2.8444444999999998 19.911111999999999 8.0452995000000005 Au 2.8444444999999998 22.755555999999999 8.0452995000000005 Au 4.2666668999999997 1.4222223000000001 10.056623999999999 Au 4.2666668999999997 4.2666668999999997 10.056623999999999 Au 4.2666668999999997 7.1111111999999999 10.056623999999999 Au 4.2666668999999997 9.9555559000000002 10.056623999999999 Au 4.2666668999999997 12.800000000000001 10.056623999999999 Au 4.2666668999999997 15.644444000000000 10.056623999999999 Au 4.2666668999999997 18.488890000000001 10.056623999999999 Au 4.2666668999999997 21.333334000000001 10.056623999999999 Au 4.2666668999999997 24.177778000000000 10.056623999999999 Au 5.6888889999999996 0.0000000000000000 0.0000000000000000 Au 5.6888889999999996 2.8444444999999998 0.0000000000000000 Au 5.6888889999999996 5.6888889999999996 0.0000000000000000 Au 5.6888889999999996 8.5333337999999994 0.0000000000000000 Au 5.6888889999999996 11.377777999999999 0.0000000000000000 Au 5.6888889999999996 14.222222000000000 0.0000000000000000 Au 5.6888889999999996 17.066668000000000 0.0000000000000000 Au 5.6888889999999996 19.911111999999999 0.0000000000000000 Au 5.6888889999999996 22.755555999999999 0.0000000000000000 Au 7.1111111999999999 1.4222223000000001 2.0113249000000000 Au 7.1111111999999999 4.2666668999999997 2.0113249000000000 Au 7.1111111999999999 7.1111111999999999 2.0113249000000000 Au 7.1111111999999999 9.9555559000000002 2.0113249000000000 Au 7.1111111999999999 12.800000000000001 2.0113249000000000 Au 7.1111111999999999 15.644444000000000 2.0113249000000000 Au 7.1111111999999999 18.488890000000001 2.0113249000000000 Au 7.1111111999999999 21.333334000000001 2.0113249000000000 Au 7.1111111999999999 24.177778000000000 2.0113249000000000 Au 5.6888889999999996 0.0000000000000000 4.0226497999999999 Au 5.6888889999999996 2.8444444999999998 4.0226497999999999 Au 5.6888889999999996 5.6888889999999996 4.0226497999999999 Au 5.6888889999999996 8.5333337999999994 4.0226497999999999 Au 5.6888889999999996 11.377777999999999 4.0226497999999999 Au 5.6888889999999996 14.222222000000000 4.0226497999999999 Au 5.6888889999999996 17.066668000000000 4.0226497999999999 Au 5.6888889999999996 19.911111999999999 4.0226497999999999 Au 5.6888889999999996 22.755555999999999 4.0226497999999999 Au 7.1111111999999999 1.4222223000000001 6.0339745999999996 Au 7.1111111999999999 4.2666668999999997 6.0339745999999996 Au 7.1111111999999999 7.1111111999999999 6.0339745999999996 Au 7.1111111999999999 9.9555559000000002 6.0339745999999996 Au 7.1111111999999999 12.800000000000001 6.0339745999999996 Au 7.1111111999999999 15.644444000000000 6.0339745999999996 Au 7.1111111999999999 18.488890000000001 6.0339745999999996 Au 7.1111111999999999 21.333334000000001 6.0339745999999996 Au 7.1111111999999999 24.177778000000000 6.0339745999999996 Au 5.6888889999999996 0.0000000000000000 8.0452995000000005 Au 5.6888889999999996 2.8444444999999998 8.0452995000000005 Au 5.6888889999999996 5.6888889999999996 8.0452995000000005 Au 5.6888889999999996 8.5333337999999994 8.0452995000000005 Au 5.6888889999999996 11.377777999999999 8.0452995000000005 Au 5.6888889999999996 14.222222000000000 8.0452995000000005 Au 5.6888889999999996 17.066668000000000 8.0452995000000005 Au 5.6888889999999996 19.911111999999999 8.0452995000000005 Au 5.6888889999999996 22.755555999999999 8.0452995000000005 Au 7.1111111999999999 1.4222223000000001 10.056623999999999 Au 7.1111111999999999 4.2666668999999997 10.056623999999999 Au 7.1111111999999999 7.1111111999999999 10.056623999999999 Au 7.1111111999999999 9.9555559000000002 10.056623999999999 Au 7.1111111999999999 12.800000000000001 10.056623999999999 Au 7.1111111999999999 15.644444000000000 10.056623999999999 Au 7.1111111999999999 18.488890000000001 10.056623999999999 Au 7.1111111999999999 21.333334000000001 10.056623999999999 Au 7.1111111999999999 24.177778000000000 10.056623999999999 K_POINTS (automatic) 2 2 1 0 0 0 EOF $ECHO " running the scf calculation for Au...\c" $PW_COMMAND < Au162atom6layerpaw.in > Au162atom6layerpaw.out check_failure $? $ECHO " done"