mirror of https://gitlab.com/QEF/q-e.git
363 lines
7.5 KiB
Bash
Executable File
363 lines
7.5 KiB
Bash
Executable File
#!/bin/sh
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# run from directory where this script is
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cd `dirname $0`
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EXAMPLE_DIR=`pwd`
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# check whether echo has the -e option
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if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
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$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 head.x pw4gww.x gww. x to calculate"
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$ECHO "the GW QP levels of bulk Si"
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="pw.x head.x pw4gww.x gww.x simple.x simple_bse.x"
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PSEUDO_LIST="Si.pz-vbc.UPF"
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$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 " 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 $BIN_DIR/pw.x "
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$ECHO
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$ECHO " running pw.x as: $PW_COMMAND"
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$ECHO
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HEAD_COMMAND="$PARA_PREFIX $BIN_DIR/head.x "
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$ECHO
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$ECHO " running pw.x as: $HEAD_COMMAND"
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$ECHO
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PW4GWW_COMMAND="$PARA_PREFIX $BIN_DIR/pw4gww.x "
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$ECHO
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$ECHO " running pw4gww.x as: $PW4GWW_COMMAND"
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$ECHO
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GWW_COMMAND="$PARA_PREFIX $BIN_DIR/gww.x "
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$ECHO
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$ECHO " running gww.x as: $GWW_COMMAND"
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$ECHO
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SIMPLE_COMMAND="$PARA_PREFIX $BIN_DIR/simple.x "
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$ECHO
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$ECHO " running simple.x as: $SIMPLE_COMMAND"
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$ECHO
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SIMPLE_BSE_COMMAND="$PARA_PREFIX $BIN_DIR/simple_bse.x "
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$ECHO
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$ECHO " running simple_bse.x as: $SIMPLE_BSE_COMMAND"
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$ECHO
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ABCOEFF_TO_EPS_COMMAND="$BIN_DIR/abcoeff_to_eps.x"
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# self-consistent calculation
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cat > si_scf_k.in << EOF
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&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='si'
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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/
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&system
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ibrav= 8, celldm(1)= 10.26,celldm(2)= 1, celldm(3)=1,
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nat= 8, ntyp= 1,
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ecutwfc = 15.0
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/
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&electrons
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diagonalization='david',
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conv_thr = 1.0d-10,
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mixing_beta = 0.5,
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startingwfc='random',
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/
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ATOMIC_SPECIES
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Si 1. Si.pz-vbc.UPF
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ATOMIC_POSITIONS (crystal)
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Si 0.00000 0.00000 0.00000
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Si 0.50000 0.50000 0.00000
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Si 0.00000 0.50000 0.50000
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Si 0.50000 0.00000 0.50000
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Si 0.25000 0.25000 0.25000
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Si 0.75000 0.75000 0.25000
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Si 0.75000 0.25000 0.75000
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Si 0.25000 0.75000 0.75000
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K_POINTS (automatic)
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4 4 4 1 1 1
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EOF
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$ECHO " running the scf calculation for Si...\c"
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$PW_COMMAND < si_scf_k.in > si_scf_k.out
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check_failure $?
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$ECHO " done"
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#calculation of head
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cat > si_head.in << EOF
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calculation of head
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&inputph
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l_head=.true.
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tr2_ph=1.d-4,
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prefix='si',
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omega_gauss=20.0
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n_gauss=97
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grid_type=5
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second_grid_i=1
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second_grid_n=10
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niter_ph=1
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nsteps_lanczos=30
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outdir='$TMP_DIR/'
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/
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0.0 0.0 0.0
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EOF
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$ECHO " running the head calculation for Si...\c"
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$HEAD_COMMAND < si_head.in > si_head.out
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check_failure $?
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$ECHO " done"
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# non self-consistent calculation
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cat > si_nscf.in << EOF
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&control
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calculation='nscf'
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restart_mode='from_scratch',
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prefix='si'
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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= 8, celldm(1)= 10.26,celldm(2)= 1, celldm(3)=1,
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nat= 8, ntyp= 1,
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ecutwfc = 15.0,nbnd=32
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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-vbc.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 (gamma)
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EOF
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$ECHO " running the nscf calculation for Si...\c"
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$PW_COMMAND < si_nscf.in > si_nscf.out
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check_failure $?
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$ECHO " done"
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#pw4gww calculations
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cat > si_pw4gww.in << EOF
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&inputpw4gww
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prefix='si'
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num_nbndv(1)=16
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num_nbnds=32
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l_truncated_coulomb=.false.
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numw_prod=100
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pmat_cutoff=3d0
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s_self_lanczos=1d-8
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outdir='$TMP_DIR'
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l_simple=.true.
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/
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EOF
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$ECHO " running the pw4gww calculation for Si...\c"
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$PW4GWW_COMMAND < si_pw4gww.in > si_pw4gww.out
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check_failure $?
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$ECHO " done"
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cat > si_gww.in << EOF
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&inputgww
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ggwin%prefix='si'
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ggwin%n=97,
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ggwin%n_fit=120,
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ggwin%max_i=32,
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ggwin%i_min=1
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ggwin%i_max=32
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ggwin%l_truncated_coulomb=.false.
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ggwin%grid_time=3
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ggwin%grid_freq=5
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ggwin%second_grid_i=1
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ggwin%second_grid_n=10
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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%tau=9.8
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ggwin%n_set_pola=16
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ggwin%outdir='$TMP_DIR'
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/
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EOF
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$ECHO " running the gww calculation for Si...\c"
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$GWW_COMMAND < si_gww.in > si_gww.out
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check_failure $?
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$ECHO " done"
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# non self-consistent calculation
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cat > si_nscf_k.in << EOF
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&control
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calculation='nscf'
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restart_mode='from_scratch',
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prefix='si'
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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= 8, celldm(1)= 10.26,celldm(2)= 1, celldm(3)=1,
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nat= 8, ntyp= 1,
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ecutwfc = 15.0,nbnd=40
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nosym=.true.,noinv=.true.
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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-vbc.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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2 2 2 1 0 0
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EOF
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$ECHO " running the pw.x calculation for Si...\c"
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$PW_COMMAND < si_nscf_k.in > si_nscf_k.out
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check_failure $?
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$ECHO " done"
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# simple calculation
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cat > si_simple.in << EOF
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&inputsimple
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prefix='si'
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outdir='$TMP_DIR/'
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calc_mode=0
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num_nbndv=16
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num_val=16
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num_cond=24
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s_bands=0.1
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s_product=1.0
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nkpoints(1)=2
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nkpoints(2)=2
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nkpoints(3)=2
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w_type=0
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l_truncated_coulomb=.false.
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numpw=100
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/
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EOF
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$ECHO " running the simple calculation for Si...\c"
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$SIMPLE_COMMAND < si_simple.in > si_simple.out
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check_failure $?
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$ECHO " done"
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# simple calculation
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cat > si_simple_bse.in << EOF
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&inputsimple
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simple_in%prefix='si'
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simple_in%outdir='$TMP_DIR/'
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simple_in%scissor=0.6
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simple_in%spin_state=1
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simple_in%h_level=3
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simple_in%task=1
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simple_in%lanczos_step=100
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/
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EOF
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$ECHO " running the simple_bse calculation for Si...\c"
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$SIMPLE_BSE_COMMAND < si_simple_bse.in > si_simple_bse.out
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check_failure $?
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$ECHO " done"
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# post processing calculation of complex dielectric function
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cat > abcoeff_to_eps.in << EOF
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100
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100
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0.
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5.
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0.2
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2000
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1080.04
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8
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2
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0.
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EOF
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$ABCOEFF_TO_EPS_COMMAND < abcoeff_to_eps.in > abcoeff_to_eps.tmp
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#copy self_energy files
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# $ECHO "copying self-energy files..\c"
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# cp $TMP_DIR/si-im_on_im* .
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# cp $TMP_DIR/si-re_on_im* .
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/si*
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$ECHO " done"
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$ECHO
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$ECHO "$EXAMPLE_DIR : done"
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