#!/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 160 Au atom slab." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x" PSEUDO_LIST="Au.rel-pbe-dn-kjpaw_psl.0.1.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 # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > Aunew160-30-400-221pawrel.in << EOF &control calculation = 'scf' restart_mode='from_scratch', prefix='gold160', tstress = .true. tprnfor = .true. pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 0, nat= 160, ntyp= 1, celldm(1)=54.565,noncolin = .true., ecutwfc =30.0, ecutrho =400.0,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. 0.800000000000053 0. 0. 0. 1.0 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 2.8875000000000002 0.0000000000000000 Au 0.0000000000000000 5.7750000999999997 0.0000000000000000 Au 0.0000000000000000 8.6625004000000008 0.0000000000000000 Au 0.0000000000000000 11.550000000000001 0.0000000000000000 Au 0.0000000000000000 14.437500000000000 0.0000000000000000 Au 0.0000000000000000 17.325001000000000 0.0000000000000000 Au 0.0000000000000000 20.212499999999999 0.0000000000000000 Au 1.4437500000000001 1.4437500000000001 2.0417708999999999 Au 1.4437500000000001 4.3312502000000004 2.0417708999999999 Au 1.4437500000000001 7.2187500000000000 2.0417708999999999 Au 1.4437500000000001 10.106249999999999 2.0417708999999999 Au 1.4437500000000001 12.993751000000000 2.0417708999999999 Au 1.4437500000000001 15.881250000000000 2.0417708999999999 Au 1.4437500000000001 18.768751000000002 2.0417708999999999 Au 1.4437500000000001 21.656250000000000 2.0417708999999999 Au 2.8875000000000002 0.0000000000000000 0.0000000000000000 Au 2.8875000000000002 2.8875000000000002 0.0000000000000000 Au 2.8875000000000002 5.7750000999999997 0.0000000000000000 Au 2.8875000000000002 8.6625004000000008 0.0000000000000000 Au 2.8875000000000002 11.550000000000001 0.0000000000000000 Au 2.8875000000000002 14.437500000000000 0.0000000000000000 Au 2.8875000000000002 17.325001000000000 0.0000000000000000 Au 2.8875000000000002 20.212499999999999 0.0000000000000000 Au 4.3312502000000004 1.4437500000000001 2.0417708999999999 Au 4.3312502000000004 4.3312502000000004 2.0417708999999999 Au 4.3312502000000004 7.2187500000000000 2.0417708999999999 Au 4.3312502000000004 10.106249999999999 2.0417708999999999 Au 4.3312502000000004 12.993751000000000 2.0417708999999999 Au 4.3312502000000004 15.881250000000000 2.0417708999999999 Au 4.3312502000000004 18.768751000000002 2.0417708999999999 Au 4.3312502000000004 21.656250000000000 2.0417708999999999 Au 5.7750000999999997 0.0000000000000000 0.0000000000000000 Au 5.7750000999999997 2.8875000000000002 0.0000000000000000 Au 5.7750000999999997 5.7750000999999997 0.0000000000000000 Au 5.7750000999999997 8.6625004000000008 0.0000000000000000 Au 5.7750000999999997 11.550000000000001 0.0000000000000000 Au 5.7750000999999997 14.437500000000000 0.0000000000000000 Au 5.7750000999999997 17.325001000000000 0.0000000000000000 Au 5.7750000999999997 20.212499999999999 0.0000000000000000 Au 7.2187500000000000 1.4437500000000001 2.0417708999999999 Au 7.2187500000000000 4.3312502000000004 2.0417708999999999 Au 7.2187500000000000 7.2187500000000000 2.0417708999999999 Au 7.2187500000000000 10.106249999999999 2.0417708999999999 Au 7.2187500000000000 12.993751000000000 2.0417708999999999 Au 7.2187500000000000 15.881250000000000 2.0417708999999999 Au 7.2187500000000000 18.768751000000002 2.0417708999999999 Au 7.2187500000000000 21.656250000000000 2.0417708999999999 Au 8.6625004000000008 0.0000000000000000 0.0000000000000000 Au 8.6625004000000008 2.8875000000000002 0.0000000000000000 Au 8.6625004000000008 5.7750000999999997 0.0000000000000000 Au 8.6625004000000008 8.6625004000000008 0.0000000000000000 Au 8.6625004000000008 11.550000000000001 0.0000000000000000 Au 8.6625004000000008 14.437500000000000 0.0000000000000000 Au 8.6625004000000008 17.325001000000000 0.0000000000000000 Au 8.6625004000000008 20.212499999999999 0.0000000000000000 Au 10.106249999999999 1.4437500000000001 2.0417708999999999 Au 10.106249999999999 4.3312502000000004 2.0417708999999999 Au 10.106249999999999 7.2187500000000000 2.0417708999999999 Au 10.106249999999999 10.106249999999999 2.0417708999999999 Au 10.106249999999999 12.993751000000000 2.0417708999999999 Au 10.106249999999999 15.881250000000000 2.0417708999999999 Au 10.106249999999999 18.768751000000002 2.0417708999999999 Au 10.106249999999999 21.656250000000000 2.0417708999999999 Au 11.550000000000001 0.0000000000000000 0.0000000000000000 Au 11.550000000000001 2.8875000000000002 0.0000000000000000 Au 11.550000000000001 5.7750000999999997 0.0000000000000000 Au 11.550000000000001 8.6625004000000008 0.0000000000000000 Au 11.550000000000001 11.550000000000001 0.0000000000000000 Au 11.550000000000001 14.437500000000000 0.0000000000000000 Au 11.550000000000001 17.325001000000000 0.0000000000000000 Au 11.550000000000001 20.212499999999999 0.0000000000000000 Au 12.993751000000000 1.4437500000000001 2.0417708999999999 Au 12.993751000000000 4.3312502000000004 2.0417708999999999 Au 12.993751000000000 7.2187500000000000 2.0417708999999999 Au 12.993751000000000 10.106249999999999 2.0417708999999999 Au 12.993751000000000 12.993751000000000 2.0417708999999999 Au 12.993751000000000 15.881250000000000 2.0417708999999999 Au 12.993751000000000 18.768751000000002 2.0417708999999999 Au 12.993751000000000 21.656250000000000 2.0417708999999999 Au 14.437500000000000 0.0000000000000000 0.0000000000000000 Au 14.437500000000000 2.8875000000000002 0.0000000000000000 Au 14.437500000000000 5.7750000999999997 0.0000000000000000 Au 14.437500000000000 8.6625004000000008 0.0000000000000000 Au 14.437500000000000 11.550000000000001 0.0000000000000000 Au 14.437500000000000 14.437500000000000 0.0000000000000000 Au 14.437500000000000 17.325001000000000 0.0000000000000000 Au 14.437500000000000 20.212499999999999 0.0000000000000000 Au 15.881250000000000 1.4437500000000001 2.0417708999999999 Au 15.881250000000000 4.3312502000000004 2.0417708999999999 Au 15.881250000000000 7.2187500000000000 2.0417708999999999 Au 15.881250000000000 10.106249999999999 2.0417708999999999 Au 15.881250000000000 12.993751000000000 2.0417708999999999 Au 15.881250000000000 15.881250000000000 2.0417708999999999 Au 15.881250000000000 18.768751000000002 2.0417708999999999 Au 15.881250000000000 21.656250000000000 2.0417708999999999 Au 17.325001000000000 0.0000000000000000 0.0000000000000000 Au 17.325001000000000 2.8875000000000002 0.0000000000000000 Au 17.325001000000000 5.7750000999999997 0.0000000000000000 Au 17.325001000000000 8.6625004000000008 0.0000000000000000 Au 17.325001000000000 11.550000000000001 0.0000000000000000 Au 17.325001000000000 14.437500000000000 0.0000000000000000 Au 17.325001000000000 17.325001000000000 0.0000000000000000 Au 17.325001000000000 20.212499999999999 0.0000000000000000 Au 18.768751000000002 1.4437500000000001 2.0417708999999999 Au 18.768751000000002 4.3312502000000004 2.0417708999999999 Au 18.768751000000002 7.2187500000000000 2.0417708999999999 Au 18.768751000000002 10.106249999999999 2.0417708999999999 Au 18.768751000000002 12.993751000000000 2.0417708999999999 Au 18.768751000000002 15.881250000000000 2.0417708999999999 Au 18.768751000000002 18.768751000000002 2.0417708999999999 Au 18.768751000000002 21.656250000000000 2.0417708999999999 Au 20.212499999999999 0.0000000000000000 0.0000000000000000 Au 20.212499999999999 2.8875000000000002 0.0000000000000000 Au 20.212499999999999 5.7750000999999997 0.0000000000000000 Au 20.212499999999999 8.6625004000000008 0.0000000000000000 Au 20.212499999999999 11.550000000000001 0.0000000000000000 Au 20.212499999999999 14.437500000000000 0.0000000000000000 Au 20.212499999999999 17.325001000000000 0.0000000000000000 Au 20.212499999999999 20.212499999999999 0.0000000000000000 Au 21.656250000000000 1.4437500000000001 2.0417708999999999 Au 21.656250000000000 4.3312502000000004 2.0417708999999999 Au 21.656250000000000 7.2187500000000000 2.0417708999999999 Au 21.656250000000000 10.106249999999999 2.0417708999999999 Au 21.656250000000000 12.993751000000000 2.0417708999999999 Au 21.656250000000000 15.881250000000000 2.0417708999999999 Au 21.656250000000000 18.768751000000002 2.0417708999999999 Au 21.656250000000000 21.656250000000000 2.0417708999999999 Au 23.100000000000001 0.0000000000000000 0.0000000000000000 Au 23.100000000000001 2.8875000000000002 0.0000000000000000 Au 23.100000000000001 5.7750000999999997 0.0000000000000000 Au 23.100000000000001 8.6625004000000008 0.0000000000000000 Au 23.100000000000001 11.550000000000001 0.0000000000000000 Au 23.100000000000001 14.437500000000000 0.0000000000000000 Au 23.100000000000001 17.325001000000000 0.0000000000000000 Au 23.100000000000001 20.212499999999999 0.0000000000000000 Au 24.543751000000000 1.4437500000000001 2.0417708999999999 Au 24.543751000000000 4.3312502000000004 2.0417708999999999 Au 24.543751000000000 7.2187500000000000 2.0417708999999999 Au 24.543751000000000 10.106249999999999 2.0417708999999999 Au 24.543751000000000 12.993751000000000 2.0417708999999999 Au 24.543751000000000 15.881250000000000 2.0417708999999999 Au 24.543751000000000 18.768751000000002 2.0417708999999999 Au 24.543751000000000 21.656250000000000 2.0417708999999999 Au 25.987501000000002 0.0000000000000000 0.0000000000000000 Au 25.987501000000002 2.8875000000000002 0.0000000000000000 Au 25.987501000000002 5.7750000999999997 0.0000000000000000 Au 25.987501000000002 8.6625004000000008 0.0000000000000000 Au 25.987501000000002 11.550000000000001 0.0000000000000000 Au 25.987501000000002 14.437500000000000 0.0000000000000000 Au 25.987501000000002 17.325001000000000 0.0000000000000000 Au 25.987501000000002 20.212499999999999 0.0000000000000000 Au 27.431249999999999 1.4437500000000001 2.0417708999999999 Au 27.431249999999999 4.3312502000000004 2.0417708999999999 Au 27.431249999999999 7.2187500000000000 2.0417708999999999 Au 27.431249999999999 10.106249999999999 2.0417708999999999 Au 27.431249999999999 12.993751000000000 2.0417708999999999 Au 27.431249999999999 15.881250000000000 2.0417708999999999 Au 27.431249999999999 18.768751000000002 2.0417708999999999 Au 27.431249999999999 21.656250000000000 2.0417708999999999 K_POINTS (automatic) 2 2 1 0 0 0 EOF $ECHO " running the scf calculation for Au...\c" $PW_COMMAND < Aunew160-30-400-221pawrel.in > Aunew160-30-400-221pawrel.out check_failure $? $ECHO " done"