mirror of https://gitlab.com/QEF/q-e.git
229 lines
5.1 KiB
Bash
Executable File
229 lines
5.1 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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$ECHO "This example shows how to use pw.x, simple.x and simple_ip.x to calculate"
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$ECHO "the IP optical properties of bulk Ag"
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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 simple.x simple_ip.x"
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PSEUDO_LIST="Ag_ONCV_PBE-1.0.upf"
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PSEUDO_DIR=$EXAMPLE_DIR
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$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: $PW_COMMAND"
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SIMPLE_COMMAND="$PARA_PREFIX $BIN_DIR/simple.x "
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$ECHO " running simple.x as: $SIMPLE_COMMAND"
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SIMPLEIP_COMMAND="$PARA_PREFIX $BIN_DIR/simple_ip.x "
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$ECHO " running simple_ip.x as: $SIMPLEIP_COMMAND"
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$ECHO
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# self-consistent calculation
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cat > ag_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 = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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prefix = 'ag',
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/
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&SYSTEM
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ibrav= 2,
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celldm(1) = 7.85,
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nat = 1,
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ntyp= 1,
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ecutwfc = 50.0,
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occupations = 'smearing',
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degauss = 0.02,
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smearing = 'marzari-vanderbilt',
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/
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&ELECTRONS
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conv_thr = 1D-12,
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mixing_beta = 0.3,
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/
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ATOMIC_SPECIES
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Ag 196.96657 Ag_ONCV_PBE-1.0.upf
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ATOMIC_POSITIONS alat
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Ag 0.00 0.00 0.00
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K_POINTS automatic
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12 12 12 0 0 0
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EOF
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$ECHO " running the scf calculation for Ag...\c"
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$PW_COMMAND < ag_scf.in > ag_scf.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 > ag_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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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/',
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prefix = 'ag',
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wf_collect = .true.,
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/
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&SYSTEM
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ibrav= 2,
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celldm(1) = 7.85,
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nat = 1,
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ntyp= 1,
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ecutwfc = 50.0,
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occupations = 'smearing',
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degauss = 0.02,
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smearing = 'marzari-vanderbilt',
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nbnd = 20,
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noinv = .true.,
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nosym = .true.,
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/
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&ELECTRONS
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diagonalization='cg',
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conv_thr = 1.0e-12,
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mixing_beta = 0.3,
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diago_full_acc = .true.,
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/
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ATOMIC_SPECIES
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Ag 196.96657 Ag_ONCV_PBE-1.0.upf
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ATOMIC_POSITIONS alat
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Ag 0.00 0.00 0.00
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K_POINTS (crystal)
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15
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0.0 0.0 0.0 1.0
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0.0 0.0 0.5 1.0
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0.0 0.5 0.0 1.0
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0.0 0.5 0.5 1.0
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0.5 0.0 0.0 1.0
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0.5 0.0 0.5 1.0
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0.5 0.5 0.0 1.0
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0.5 0.5 0.5 1.0
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0.0 0.0 1.0 1.0
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0.0 1.0 0.0 1.0
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1.0 0.0 0.0 1.0
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1.0 1.0 0.0 1.0
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1.0 0.0 1.0 1.0
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0.0 1.0 1.0 1.0
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1.0 1.0 1.0 1.0
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EOF
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$ECHO " running the nscf calculation for Ag...\c"
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$PW_COMMAND < ag_nscf.in > ag_nscf.out
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check_failure $?
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$ECHO " done"
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# simple calculation
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cat > ag_simple.in << EOF
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&inputsimple
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prefix='ag'
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outdir='$TMP_DIR/'
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calc_mode=1
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num_nbndv=9
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num_val=9
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num_cond=11
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s_bands=0.01
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nkpoints(1)=10
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nkpoints(2)=10
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nkpoints(3)=10
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nonlocal_commutator=.false.
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/
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EOF
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$ECHO " running the simple calculation for Ag...\c"
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$SIMPLE_COMMAND < ag_simple.in > ag_simple.out
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check_failure $?
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$ECHO " done"
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# simple_ip calculation
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cat > ag_simple_ip.in << EOF
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&inputsimpleip
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simpleip_in%prefix = 'ag'
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simpleip_in%outdir = '$TMP_DIR/'
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simpleip_in%interp_grid(1) = 20
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simpleip_in%interp_grid(2) = 20
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simpleip_in%interp_grid(3) = 20
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simpleip_in%fermi_degauss = 0.02205
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simpleip_in%fermi_ngauss = -1
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simpleip_in%drude_degauss = 0.0142
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simpleip_in%wmin = 0.0
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simpleip_in%wmax = 0.735
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simpleip_in%nw = 1000
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simpleip_in%inter_broadening = 0.0142
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simpleip_in%intra_broadening = 0.0142
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simpleip_in%nonlocal_commutator=.false.
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simpleip_in%nonlocal_interpolation=.true.
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/
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EOF
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$ECHO " running the simple_ip calculation for Ag...\c"
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$SIMPLEIP_COMMAND < ag_simple_ip.in > ag_simple_ip.out
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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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