mirror of https://gitlab.com/QEF/q-e.git
178 lines
4.0 KiB
Bash
Executable File
178 lines
4.0 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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$ECHO "This example shows how to use pw.x and pw2bgw.x toproduce files "
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$ECHO "for usage by BerkeleyGW."
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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 pw2bgw.x"
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PSEUDO_LIST="Si.bhs"
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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 $PARA_POSTFIX"
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PW2BGW_COMMAND="$PARA_PREFIX $BIN_DIR/pw2bgw.x $PARA_POSTFIX"
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$ECHO
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$ECHO " running pw.x as: $PW_COMMAND"
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$ECHO " running pw2bgw.x as: $PW2BGW_COMMAND"
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$ECHO
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# self-consistent calculation
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cat > si.scf.in << EOF
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&control
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prefix = 'si'
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calculation = 'scf'
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verbosity = 'high'
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tstress = .true.
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tprnfor = .true.
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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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/
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&system
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ibrav = 0
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a = 5.43
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nat = 2
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ntyp = 1
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nbnd = 33
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ecutwfc = 45.0
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occupations = 'smearing'
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smearing = 'mp'
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degauss = 0.01
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/
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&electrons
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electron_maxstep = 100
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conv_thr = 1.0d-10
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mixing_mode = 'plain'
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mixing_beta = 0.7
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mixing_ndim = 8
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diagonalization = 'david'
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diago_david_ndim = 4
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diago_full_acc = .true.
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startingwfc = 'random'
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/
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CELL_PARAMETERS alat
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0.000000000 0.500000000 0.500000000
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0.500000000 0.000000000 0.500000000
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0.500000000 0.500000000 0.000000000
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ATOMIC_SPECIES
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Si 28.086 Si.bhs
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ATOMIC_POSITIONS crystal
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Si -0.125000000 -0.125000000 -0.125000000
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Si 0.125000000 0.125000000 0.125000000
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K_POINTS automatic
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8 8 8 0 0 0
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EOF
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$ECHO " running the scf calculation...\c"
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$PW_COMMAND < si.scf.in > si.scf.out
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check_failure $?
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$ECHO " done"
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# pw2bgw
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cat > si.pw2bgw.in << EOF
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&input_pw2bgw
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prefix = 'si'
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outdir='$TMP_DIR/'
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real_or_complex = 1
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wfng_flag = .true.
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wfng_file = 'WFN'
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wfng_kgrid = .true.
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wfng_nk1 = 8
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wfng_nk2 = 8
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wfng_nk3 = 8
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wfng_dk1 = 0.0
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wfng_dk2 = 0.0
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wfng_dk3 = 0.0
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rhog_flag = .true.
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rhog_file = 'RHO'
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vxcg_flag = .true.
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vxcg_file = 'VXC'
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vxc0_flag = .true.
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vxc0_file = 'vxc0.dat'
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vxc_flag = .true.
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vxc_file = 'vxc.dat'
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vxc_integral = 'g'
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vxc_diag_nmin = 1
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vxc_diag_nmax = 33
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vxc_offdiag_nmin = 0
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vxc_offdiag_nmax = 0
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vxc_zero_rho_core = .true.
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vscg_flag = .true.
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vscg_file = 'VSC'
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vkbg_flag = .true.
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vkbg_file = 'VKB'
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/
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EOF
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$ECHO " running pw2bgw.x to save files for BerkeleyGW...\c"
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$PW2BGW_COMMAND < si.pw2bgw.in > si.pw2bgw.out
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check_failure $?
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$ECHO " done"
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mv $TMP_DIR/vxc* ./
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/si.* $TMP_DIR/???
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$ECHO
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$ECHO "$EXAMPLE_DIR: done"
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