mirror of https://gitlab.com/QEF/q-e.git
GWW examples added to the repository
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5835 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
marsamos
parent
6fc5478b94
commit
9edaaa1387
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to run examples do
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./run_example
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from the following directories:
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example01 computes the GW quasi-particle energies in C6H6 (Benzene molecule)
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example02 computes the GW quasi-particle energies in bulk Si (extended system)
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example03 computes the orbital decomposition of the total GWW density of states in C6H6 (Benzene molecule)
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Joe, 05/08/2009
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#!/bin/sh
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###
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### Initial file from QE modified by
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### G. Stenuit (06/08/2009)
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###
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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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# function to test the exit status of a job
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. ../../check_failure.sh
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$ECHO
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$ECHO "$EXAMPLE_DIR : starting"
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$ECHO
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$ECHO "This example shows how to use pw.x, pw4gww.x and gww.x to compute"
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$ECHO "the quasi-particle energies in C6H6 (benzene) molecule"
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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 pw4gww.x gww.x"
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PSEUDO_LIST="C.pbe-rrkjus.UPF H.pbe-rrkjus.UPF"
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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
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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 "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 $PARA_POSTFIX"
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PW4GWW_COMMAND="$PARA_PREFIX $BIN_DIR/pw4gww.x $PARA_POSTFIX"
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GWW_COMMAND="$PARA_PREFIX $BIN_DIR/gww.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 pw4gww.x as: $PW4GWW_COMMAND"
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$ECHO " running gww.x as: $GWW_COMMAND"
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$ECHO
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/*
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$ECHO " done"
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# self-consistent calculation at Gamma
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cat > benzene.scf.in << EOF
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&control
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calculation='scf'
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restart_mode='from_scratch',
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pseudo_dir = '$PSEUDO_DIR/',
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prefix='benzene'
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outdir='$TMP_DIR/'
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/
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&system
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ibrav= 8, celldm(1)= 20,celldm(2)= 1, celldm(3)=1,
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nat= 12, ntyp= 2,
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ecutwfc = 25.0, nosym=.true., nbnd = 115
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ecutrho= 200.d0
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/
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&electrons
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diagonalization='cg',
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conv_thr = 1.0d-10,
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mixing_beta = 0.5,
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startingwfc='random',
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/
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ATOMIC_SPECIES
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C 1. C.pbe-rrkjus.UPF
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H 1. H.pbe-rrkjus.UPF
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ATOMIC_POSITIONS {bohr}
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C 1.321864 2.289536 0.000
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C -1.321864 2.289536 0.000
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C -2.643728 0.000000 0.000
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C -1.321865 -2.289535 0.000
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C 1.321864 -2.289536 0.000
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C 2.643728 -0.000001 0.000
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H 2.362159 4.091379 0.000
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H -2.362158 4.091379 0.000
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H -4.724317 0.000001 0.000
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H -2.362160 -4.091378 0.000
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H 2.362158 -4.091379 0.000
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H 4.724317 -0.000001 0.000
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EOF
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$ECHO " running the scf calculation for benzene molecule...\c"
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$PW_COMMAND < benzene.scf.in > benzene.scf.out
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check_failure $?
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$ECHO " done"
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# pw4gww calculation at Gamma
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cat > benzene.pw4gww.in << EOF
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&inputpw4gww
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prefix='benzene'
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outdir='$TMP_DIR/',
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lwannier=.true.,
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cutoff_wpr_vc = 0.1d0
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num_nbnd_first = 50
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num_nbndv=15
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num_nbnds=20
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l_truncated_coulomb=.true.
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truncation_radius=10d0
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restart_gww=-1
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numw_prod=1
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cprim_first=1
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cprim_last=20
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cutoff_products=0.1
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l_polarization_analysis=.true.
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cutoff_polarization=0.1
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/
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EOF
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$ECHO " running the pw4gww calculation at Gamma for C6H6...\c"
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$PW4GWW_COMMAND < benzene.pw4gww.in > benzene.pw4gww.out
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$ECHO " done"
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# GWW calculation
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cat > inputgww << EOF
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&inputgww
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ggwin%n=79,
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ggwin%n_fit=120,
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ggwin%tau=10.,
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ggwin%max_i=20,
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ggwin%prefix='benzene'
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ggwin%num_rows=50
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ggwin%starting_point=1
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ggwin%ending_point=7
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ggwin%fit_maxiter=1000
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ggwin%n_max_minpack=10000
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ggwin%lnonorthogonal=.false.
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ggwin%lconduction=.true.
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ggwin%grid_time=2
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ggwin%grid_freq=2
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ggwin%omega=20
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ggwin%omega_fit=20
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ggwin%n_grid_fit=240
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ggwin%i_min=1
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ggwin%i_max=20
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ggwin%l_head_epsilon=.false.
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ggwin%w_divergence=0
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ggwin%l_wing_epsilon=.false.
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/
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EOF
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$ECHO " running the GWW calculation for C6H6...\c"
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$GWW_COMMAND < inputgww
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#check_failure $?
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$ECHO " done"
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/*
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$ECHO " done"
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$ECHO
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$ECHO "$EXAMPLE_DIR: done"
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@ -0,0 +1,403 @@
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#!/bin/sh
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###
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### Initial file from QE modified by
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### G. Stenuit (06/08/2009)
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###
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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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# function to test the exit status of a job
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. ../../check_failure.sh
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$ECHO
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$ECHO "$EXAMPLE_DIR : starting"
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$ECHO
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$ECHO "This example shows how to use pw.x, head.x, pw4gww.x and gww.x to compute"
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$ECHO "the quasi-particle energies in an extended system such as bulk Si"
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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 head.x pw4gww.x gww.x"
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PSEUDO_LIST="Si.pz-rrkj.UPF"
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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
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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" ; 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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# 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 "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 $PARA_POSTFIX"
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HEAD_COMMAND="$PARA_PREFIX $BIN_DIR/head.x $PARA_POSTFIX"
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PW4GWW_COMMAND="$PARA_PREFIX $BIN_DIR/pw4gww.x $PARA_POSTFIX"
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GWW_COMMAND="$PARA_PREFIX $BIN_DIR/gww.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 pw4gww.x as: $PW4GWW_COMMAND"
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$ECHO " running gww.x as: $GWW_COMMAND"
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$ECHO
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR , $EXAMPLE_DIR/HEAD , $EXAMPLE_DIR/EXCHANGE, $EXAMPLE_DIR/WANNIER \c"
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rm -rf $TMP_DIR/*
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rm -rf $EXAMPLE_DIR/HEAD
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rm -rf $EXAMPLE_DIR/EXCHANGE
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rm -rf $EXAMPLE_DIR/WANNIER
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$ECHO " done"
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### HEAD part...
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for DIR in "$EXAMPLE_DIR/HEAD" ; 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 $EXAMPLE_DIR/HEAD
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# self-consistent calculation at Gamma
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cat > si8_scf_head.in << EOF
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&control
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calculation='scf'
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restart_mode='from_scratch',
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pseudo_dir = '$PSEUDO_DIR/',
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prefix='si'
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outdir='$TMP_DIR/'
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/
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&system
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ibrav= 8, celldm(1)= 10.26,celldm(2)= 1, celldm(3)=1,
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nat= 8, ntyp= 1,
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ecutwfc = 18.0, nosym=.false.
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/
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&electrons
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diagonalization='david',
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conv_thr = 1.0d-10,
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mixing_beta = 0.5,
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startingwfc='random',
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/
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ATOMIC_SPECIES
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Si 1. Si.pz-rrkj.UPF
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ATOMIC_POSITIONS (crystal)
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Si 0.00000 0.00000 0.00000
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Si 0.50000 0.50000 0.00000
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Si 0.00000 0.50000 0.50000
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Si 0.50000 0.00000 0.50000
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Si 0.25000 0.25000 0.25000
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Si 0.75000 0.75000 0.25000
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Si 0.75000 0.25000 0.75000
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Si 0.25000 0.75000 0.75000
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K_POINTS (automatic)
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4 4 4 1 1 1
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EOF
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$ECHO " running the scf calculation for bulk Si (HEAD part)...\c"
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$PW_COMMAND < si8_scf_head.in > si8_scf_head.out
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check_failure $?
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$ECHO " done"
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# ph calculation at Gamma
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cat > si8_ph_head.in << EOF
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phonons of Si at Gamma
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&inputph
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tr2_ph=1.d-4,
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prefix='si',
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outdir='$TMP_DIR/',
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epsil=.false.,
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amass(1)=28.08,
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fildyn='si.dynG',
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recover=.false.
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trans=.false.
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l_head=.true.
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omega_gauss=20.
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n_gauss=79
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grid_type=2
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niter_ph=1
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/
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0.0 0.0 0.0
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EOF
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$ECHO " running the phonon calculation at Gamma for computating the head of bulk Si...\c"
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$HEAD_COMMAND < si8_ph_head.in > si8_ph_head.out
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$ECHO " done"
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cd $EXAMPLE_DIR
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### HEAD part...
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for DIR in "$EXAMPLE_DIR/EXCHANGE" ; 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 $EXAMPLE_DIR/EXCHANGE
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# self-consistent calculation at Gamma
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cat > si8_scf_exchange.in << EOF
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&control
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calculation='scf'
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restart_mode='from_scratch',
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pseudo_dir='$PSEUDO_DIR/',
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prefix='si'
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outdir='$TMP_DIR/'
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/
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&system
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ibrav= 8, celldm(1)=10.26, celldm(2)= 1, celldm(3)=1,
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nat= 8, ntyp= 1,
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ecutwfc = 18.0, nbnd = 200, nosym=.true.
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/
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&electrons
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diagonalization='cg',
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conv_thr = 1.0d-8,
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mixing_beta = 0.5,
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startingwfc='random',
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/
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ATOMIC_SPECIES
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Si 1. Si.pz-rrkj.UPF
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ATOMIC_POSITIONS (crystal)
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Si 0.00000 0.00000 0.00000
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Si 0.50000 0.50000 0.00000
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Si 0.00000 0.50000 0.50000
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Si 0.50000 0.00000 0.50000
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Si 0.25000 0.25000 0.25000
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Si 0.75000 0.75000 0.25000
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Si 0.75000 0.25000 0.75000
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Si 0.25000 0.75000 0.75000
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K_POINTS (automatic)
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4 4 4 0 0 0
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EOF
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$ECHO " running the scf calculation for bulk Si (EXCHANGE part)...\c"
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$PW_COMMAND < si8_scf_exchange.in > si8_scf_exchange.out
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check_failure $?
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$ECHO " done"
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# pw4gww calculation at Gamma for computing the exchange energies
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cat > si8_exchange.in << EOF
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&inputpw4gww
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prefix='si'
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outdir='$TMP_DIR/',
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lwannier=.false.
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l_exchange=.true.
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num_nbndv=16
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num_nbnds=20
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l_truncated_coulomb=.true.
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truncation_radius=20.52
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omega_gauss=20.
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tau_gauss=10.d0
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n_gauss=79
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grid_type=2
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restart_gww=-1
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/
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EOF
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$ECHO " running the pw4gww calculation at Gamma for computating the exchange energies of bulk Si...\c"
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$PW4GWW_COMMAND < si8_exchange.in > si8_exchange.out
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$ECHO " done"
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cd $EXAMPLE_DIR
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### HEAD part...
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for DIR in "$EXAMPLE_DIR/WANNIER" ; 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 $EXAMPLE_DIR/WANNIER
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# self-consistent calculation with kpoints
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cat > si8_scf_kpt_wannier.in << EOF
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&control
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calculation='scf'
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restart_mode='from_scratch',
|
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pseudo_dir='$PSEUDO_DIR/',
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prefix='si'
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outdir='$TMP_DIR/'
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/
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&system
|
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ibrav= 8, celldm(1)=10.26, celldm(2)= 1, celldm(3)=1,
|
||||
nat= 8, ntyp= 1,
|
||||
ecutwfc = 18.0, nosym=.true.
|
||||
/
|
||||
&electrons
|
||||
diagonalization='cg',
|
||||
conv_thr = 1.0d-8,
|
||||
mixing_beta = 0.5,
|
||||
startingwfc='random',
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 1. Si.pz-rrkj.UPF
|
||||
ATOMIC_POSITIONS (crystal)
|
||||
Si 0.00000 0.00000 0.00000
|
||||
Si 0.50000 0.50000 0.00000
|
||||
Si 0.00000 0.50000 0.50000
|
||||
Si 0.50000 0.00000 0.50000
|
||||
Si 0.25000 0.25000 0.25000
|
||||
Si 0.75000 0.75000 0.25000
|
||||
Si 0.75000 0.25000 0.75000
|
||||
Si 0.25000 0.75000 0.75000
|
||||
K_POINTS (automatic)
|
||||
4 4 4 1 1 1
|
||||
EOF
|
||||
$ECHO " running the scf calculation with kpoints for bulk Si (WANNIER part)...\c"
|
||||
$PW_COMMAND < si8_scf_kpt_wannier.in > si8_scf_kpt_wannier.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# non self-consistent calculation at GAMMA
|
||||
cat > si8_nscf_gamma_wannier.in << EOF
|
||||
&control
|
||||
calculation='nscf'
|
||||
restart_mode='restart',
|
||||
pseudo_dir='$PSEUDO_DIR/',
|
||||
prefix='si'
|
||||
outdir='$TMP_DIR/'
|
||||
/
|
||||
&system
|
||||
ibrav= 8, celldm(1)=10.26, celldm(2)= 1, celldm(3)=1,
|
||||
nat= 8, ntyp= 1,
|
||||
ecutwfc = 18.0, nbnd = 200, nosym=.true.
|
||||
/
|
||||
&electrons
|
||||
diagonalization='cg',
|
||||
conv_thr = 1.0d-8,
|
||||
mixing_beta = 0.5,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 1. Si.pz-rrkj.UPF
|
||||
ATOMIC_POSITIONS (crystal)
|
||||
Si 0.00000 0.00000 0.00000
|
||||
Si 0.50000 0.50000 0.00000
|
||||
Si 0.00000 0.50000 0.50000
|
||||
Si 0.50000 0.00000 0.50000
|
||||
Si 0.25000 0.25000 0.25000
|
||||
Si 0.75000 0.75000 0.25000
|
||||
Si 0.75000 0.25000 0.75000
|
||||
Si 0.25000 0.75000 0.75000
|
||||
K_POINTS (gamma)
|
||||
EOF
|
||||
$ECHO " running the nscf calculation at GAMMA for bulk Si (WANNIER part)...\c"
|
||||
$PW_COMMAND < si8_nscf_gamma_wannier.in > si8_nscf_gamma_wannier.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# copy the wing info from HEAD calculations:
|
||||
$ECHO " "
|
||||
$ECHO " copy ../HEAD/si.e_head into the current directory ."
|
||||
cp ../HEAD/si.e_head .
|
||||
|
||||
# wannier calculations...
|
||||
cat > si8_wannier.in << EOF
|
||||
&inputpw4gww
|
||||
prefix='si'
|
||||
outdir='$TMP_DIR/'
|
||||
lwannier=.true.,
|
||||
cutoff_wpr_vc = 0.1d0
|
||||
num_nbnd_first = 50
|
||||
num_nbndv=16
|
||||
num_nbnds=20
|
||||
l_truncated_coulomb=.false.
|
||||
remainder=-1
|
||||
restart_gww=-1
|
||||
numw_prod=1
|
||||
n_gauss=79
|
||||
omega_gauss=20.d0
|
||||
tau_gauss=10.d0
|
||||
l_zero=.true.
|
||||
l_wing=.true.
|
||||
cprim_first=1
|
||||
cprim_last=20
|
||||
cutoff_products=0.01d0
|
||||
l_polarization_analysis=.true.
|
||||
cutoff_polarization=0.01d0
|
||||
/
|
||||
EOF
|
||||
$ECHO " running the pw4gww calculation for bulk Si (WANNIER part)...\c"
|
||||
$PW4GWW_COMMAND < si8_wannier.in > si8_wannier.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# copy the wing info from HEAD calculations:
|
||||
$ECHO " "
|
||||
$ECHO " copy ../HEAD/si.e_head, ../HEAD/si.head, ../EXCHANGE/si.exchange and ../EXCHANGE/si.gv_time"
|
||||
$ECHO " into the current directory ."
|
||||
|
||||
cp ../HEAD/si.e_head .
|
||||
cp ../HEAD/si.head .
|
||||
cp ../EXCHANGE/si.exchange .
|
||||
cp ../EXCHANGE/si.gv_time .
|
||||
|
||||
# GWW calculation
|
||||
cat > inputgww << EOF
|
||||
&inputgww
|
||||
ggwin%n=79,
|
||||
ggwin%n_fit=120,
|
||||
ggwin%tau=10.,
|
||||
ggwin%max_i=20,
|
||||
ggwin%prefix='si'
|
||||
ggwin%num_rows=200
|
||||
ggwin%starting_point=1
|
||||
ggwin%ending_point=7
|
||||
ggwin%lnonorthogonal=.false.
|
||||
ggwin%lconduction=.true.
|
||||
ggwin%grid_time=2
|
||||
ggwin%grid_freq=2
|
||||
ggwin%omega=20
|
||||
ggwin%omega_fit=20
|
||||
ggwin%n_grid_fit=240
|
||||
ggwin%i_min=1
|
||||
ggwin%i_max=20
|
||||
ggwin%l_head_epsilon=.true.
|
||||
ggwin%w_divergence=2
|
||||
ggwin%l_wing_epsilon=.true.
|
||||
/
|
||||
EOF
|
||||
$ECHO " running the GWW calculation for bulk Si...\c"
|
||||
$GWW_COMMAND < inputgww
|
||||
#check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# clean TMP_DIR
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/*
|
||||
$ECHO " done"
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR: done"
|
||||
|
|
@ -0,0 +1,210 @@
|
|||
#!/bin/sh
|
||||
|
||||
###
|
||||
### Initial file from QE modified by
|
||||
### G. Stenuit (06/08/2009)
|
||||
###
|
||||
|
||||
# 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
|
||||
|
||||
# function to test the exit status of a job
|
||||
. ../../check_failure.sh
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : starting"
|
||||
$ECHO
|
||||
$ECHO "This example shows how to use projwfc.x to compute"
|
||||
$ECHO "the orbital decomposition of the total DOS from GWA energies"
|
||||
|
||||
# set the needed environment variables
|
||||
. ../../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x projwfc.x"
|
||||
PSEUDO_LIST="C.pbe-rrkjus.UPF H.pbe-rrkjus.UPF"
|
||||
|
||||
$ECHO
|
||||
$ECHO " executables directory: $BIN_DIR"
|
||||
$ECHO " pseudo directory: $PSEUDO_DIR"
|
||||
$ECHO " temporary directory: $TMP_DIR"
|
||||
$ECHO
|
||||
$ECHO " checking that needed directories and files exist...\c"
|
||||
|
||||
# check for directories
|
||||
for DIR in "$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 "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
$ECHO " done"
|
||||
|
||||
# check if bands.dat exist !
|
||||
if test ! -r ../../example01/results/bands.dat ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: ../../example01/results/bands.dat not existent or not readable"
|
||||
$ECHO "Please run example01 FIRST !!"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
PROJWFC_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running projwfc.x as: $PROJWFC_COMMAND"
|
||||
$ECHO
|
||||
|
||||
# clean TMP_DIR
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/*
|
||||
$ECHO " done"
|
||||
|
||||
# self-consistent calculation at Gamma
|
||||
cat > benzene.scf.in << EOF
|
||||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
pseudo_dir = '$PSEUDO_DIR/',
|
||||
prefix='benzene'
|
||||
outdir='$TMP_DIR/'
|
||||
/
|
||||
&system
|
||||
ibrav= 8, celldm(1)= 20,celldm(2)= 1, celldm(3)=1,
|
||||
nat= 12, ntyp= 2,
|
||||
ecutwfc = 25.0, nosym=.true.
|
||||
ecutrho= 200.d0
|
||||
/
|
||||
&electrons
|
||||
diagonalization='cg',
|
||||
conv_thr = 1.0d-10,
|
||||
mixing_beta = 0.5,
|
||||
startingwfc='random',
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
C 1. C.pbe-rrkjus.UPF
|
||||
H 1. H.pbe-rrkjus.UPF
|
||||
ATOMIC_POSITIONS {bohr}
|
||||
C 1.321864 2.289536 0.000
|
||||
C -1.321864 2.289536 0.000
|
||||
C -2.643728 0.000000 0.000
|
||||
C -1.321865 -2.289535 0.000
|
||||
C 1.321864 -2.289536 0.000
|
||||
C 2.643728 -0.000001 0.000
|
||||
H 2.362159 4.091379 0.000
|
||||
H -2.362158 4.091379 0.000
|
||||
H -4.724317 0.000001 0.000
|
||||
H -2.362160 -4.091378 0.000
|
||||
H 2.362158 -4.091379 0.000
|
||||
H 4.724317 -0.000001 0.000
|
||||
EOF
|
||||
$ECHO " running the scf calculation for benzene molecule...\c"
|
||||
$PW_COMMAND < benzene.scf.in > benzene.scf.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# non self-consistent calculation at Gamma
|
||||
cat > benzene.nscf.in << EOF
|
||||
&control
|
||||
calculation='nscf'
|
||||
restart_mode='from_scratch',
|
||||
pseudo_dir = '$PSEUDO_DIR/',
|
||||
prefix='benzene'
|
||||
outdir='$TMP_DIR/'
|
||||
/
|
||||
&system
|
||||
ibrav= 8, celldm(1)= 20,celldm(2)= 1, celldm(3)=1,
|
||||
nat= 12, ntyp= 2,
|
||||
ecutwfc = 25.0, nosym=.true., nbnd = 20
|
||||
ecutrho= 200.d0
|
||||
/
|
||||
&electrons
|
||||
diagonalization='cg',
|
||||
conv_thr = 1.0d-10,
|
||||
mixing_beta = 0.5,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
C 1. C.pbe-rrkjus.UPF
|
||||
H 1. H.pbe-rrkjus.UPF
|
||||
ATOMIC_POSITIONS {bohr}
|
||||
C 1.321864 2.289536 0.000
|
||||
C -1.321864 2.289536 0.000
|
||||
C -2.643728 0.000000 0.000
|
||||
C -1.321865 -2.289535 0.000
|
||||
C 1.321864 -2.289536 0.000
|
||||
C 2.643728 -0.000001 0.000
|
||||
H 2.362159 4.091379 0.000
|
||||
H -2.362158 4.091379 0.000
|
||||
H -4.724317 0.000001 0.000
|
||||
H -2.362160 -4.091378 0.000
|
||||
H 2.362158 -4.091379 0.000
|
||||
H 4.724317 -0.000001 0.000
|
||||
EOF
|
||||
$ECHO " running the non scf calculation for benzene molecule...\c"
|
||||
$PW_COMMAND < benzene.nscf.in > benzene.nscf.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# copy the bands.dat file from example01
|
||||
$ECHO "Copy the bands.dat file generated in example01 ...\c"
|
||||
cp ../../example01/results/bands.dat .
|
||||
|
||||
# projwfc calculation at Gamma
|
||||
cat > benzene.pdos_pp.in << EOF
|
||||
&inputpp
|
||||
outdir='$TMP_DIR/'
|
||||
prefix='benzene'
|
||||
lgww=.true.
|
||||
Emin=-30.0, Emax=5.0, DeltaE=0.05,
|
||||
ngauss=0, degauss=0.01559
|
||||
/
|
||||
EOF
|
||||
$ECHO " running the projwfc calculation at Gamma for C6H6...\c"
|
||||
$PROJWFC_COMMAND < benzene.pdos_pp.in > benzene.pdos_pp.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# clean TMP_DIR
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/*
|
||||
$ECHO " done"
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR: done"
|
||||
Loading…
Reference in New Issue