mirror of https://gitlab.com/QEF/q-e.git
340 lines
8.7 KiB
Bash
Executable File
340 lines
8.7 KiB
Bash
Executable File
#!/bin/sh
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# run from directory where this script is
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cd `dirname $0`
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EXAMPLE_DIR=`pwd`
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# Path for Wannier90
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WAN_DIR=../../../wannier90-1.2
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# check whether echo has the -e option
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if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
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$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 pw2wannier90.x in conjunction with"
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$ECHO "Wannier90 (http://www.wannier.org) to obtain maximally-localised"
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$ECHO "Wannier functions (MLWFs) for the valence bands of diamond."
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$ECHO "Wannier90 may be run in two modes, 'library' and 'standalone',"
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$ECHO "and both of these are demonstrated."
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$ECHO "for library mode pw2wannier90 has to be compile with -D__WANLIB flag,"
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$ECHO "libwannier.a has to be linked. Uncomment related lines below."
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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 pw2wannier90.x open_grid.x wannier90.x"
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PSEUDO_LIST="C.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 $PARA_POSTFIX"
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WAN_COMMAND="$BIN_DIR/wannier90.x"
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PW2WAN_COMMAND="$PARA_PREFIX $BIN_DIR/pw2wannier90.x $PARA_POSTFIX"
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OG_COMMAND="$PARA_PREFIX $BIN_DIR/open_grid.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 wannier90.x as : $WAN_COMMAND"
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$ECHO " running pw2wannier90.x as: $PW2WAN_COMMAND"
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$ECHO " running open_grid.x as: $OG_COMMAND"
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$ECHO
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# self-consistent calculation for diamond
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cat > diamond.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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prefix='di',
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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= 2, celldm(1) =6.1, nat= 2, ntyp= 1,
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ecutwfc =40.0,
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/
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&electrons
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diagonalization='david'
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mixing_mode = 'plain'
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mixing_beta = 0.7
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conv_thr = 1.0d-13
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/
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ATOMIC_SPECIES
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C 12.0 C.pz-vbc.UPF
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ATOMIC_POSITIONS {crystal}
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C -0.25 -0.25 -0.25
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C 0.0 0.0 0.0
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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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$ECHO " running the scf calculation for diamond...\c"
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$PW_COMMAND < diamond.scf.in > diamond.scf.out
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$ECHO " done"
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# non-self-consistent calculation for diamond
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#cat > diamond.nscf.in << EOF
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# &control
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# calculation='nscf'
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# pseudo_dir='$PSEUDO_DIR',
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# outdir='$TMP_DIR',
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# prefix='di'
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# /
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# &system
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# ibrav= 2, celldm(1) =6.1, nat= 2, ntyp= 1,
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# ecutwfc =40.0, nbnd = 4,
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# /
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# &electrons
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# conv_thr = 1.0d-11
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# /
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#ATOMIC_SPECIES
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# C 12.0 C.pz-vbc.UPF
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#ATOMIC_POSITIONS {crystal}
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#C -0.25 -0.25 -0.25
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#C 0.0 0.0 0.0
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#K_POINTS {crystal}
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# 64
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#0.0000 0.0000 0.0000 0.0156250
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#0.0000 0.2500 0.0000 0.0156250
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#0.0000 0.5000 0.0000 0.0156250
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#0.0000 0.7500 0.0000 0.0156250
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#0.2500 0.0000 0.0000 0.0156250
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#0.2500 0.2500 0.0000 0.0156250
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#0.2500 0.5000 0.0000 0.0156250
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#0.2500 0.7500 0.0000 0.0156250
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#0.5000 0.0000 0.0000 0.0156250
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#0.5000 0.2500 0.0000 0.0156250
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#0.5000 0.5000 0.0000 0.0156250
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#0.5000 0.7500 0.0000 0.0156250
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#0.7500 0.0000 0.0000 0.0156250
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#0.7500 0.2500 0.0000 0.0156250
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#0.7500 0.5000 0.0000 0.0156250
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#0.7500 0.7500 0.0000 0.0156250
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#0.0000 0.0000 0.2500 0.0156250
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#0.0000 0.2500 0.2500 0.0156250
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#0.0000 0.5000 0.2500 0.0156250
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#0.0000 0.7500 0.2500 0.0156250
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#0.2500 0.0000 0.2500 0.0156250
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#0.2500 0.2500 0.2500 0.0156250
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#0.2500 0.5000 0.2500 0.0156250
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#0.2500 0.7500 0.2500 0.0156250
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#0.5000 0.0000 0.2500 0.0156250
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#0.5000 0.2500 0.2500 0.0156250
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#0.5000 0.5000 0.2500 0.0156250
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#0.5000 0.7500 0.2500 0.0156250
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#0.7500 0.0000 0.2500 0.0156250
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#0.7500 0.2500 0.2500 0.0156250
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#0.7500 0.5000 0.2500 0.0156250
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#0.7500 0.7500 0.2500 0.0156250
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#0.0000 0.0000 0.5000 0.0156250
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#0.0000 0.2500 0.5000 0.0156250
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#0.0000 0.5000 0.5000 0.0156250
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#0.0000 0.7500 0.5000 0.0156250
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#0.2500 0.0000 0.5000 0.0156250
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#0.2500 0.2500 0.5000 0.0156250
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#0.2500 0.5000 0.5000 0.0156250
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#0.2500 0.7500 0.5000 0.0156250
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#0.5000 0.0000 0.5000 0.0156250
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#0.5000 0.2500 0.5000 0.0156250
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#0.5000 0.5000 0.5000 0.0156250
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#0.5000 0.7500 0.5000 0.0156250
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#0.7500 0.0000 0.5000 0.0156250
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#0.7500 0.2500 0.5000 0.0156250
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#0.7500 0.5000 0.5000 0.0156250
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#0.7500 0.7500 0.5000 0.0156250
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#0.0000 0.0000 0.7500 0.0156250
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#0.0000 0.2500 0.7500 0.0156250
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#0.0000 0.5000 0.7500 0.0156250
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#0.0000 0.7500 0.7500 0.0156250
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#0.2500 0.0000 0.7500 0.0156250
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#0.2500 0.2500 0.7500 0.0156250
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#0.2500 0.5000 0.7500 0.0156250
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#0.2500 0.7500 0.7500 0.0156250
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#0.5000 0.0000 0.7500 0.0156250
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#0.5000 0.2500 0.7500 0.0156250
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#0.5000 0.5000 0.7500 0.0156250
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#0.5000 0.7500 0.7500 0.0156250
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#0.7500 0.0000 0.7500 0.0156250
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#0.7500 0.2500 0.7500 0.0156250
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#0.7500 0.5000 0.7500 0.0156250
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#0.7500 0.7500 0.7500 0.0156250
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#EOF
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#$ECHO " running the nscf calculation for diamond...\c"
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#$PW_COMMAND < diamond.nscf.in > diamond.nscf.out
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#$ECHO " done"
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# run pw2wannier90 to get overlap matrices
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cat > diamond.openg.sa.in << EOF
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&inputpp
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outdir = '$TMP_DIR/'
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prefix = 'di'
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/
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EOF
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$ECHO " running open_grid for diamond...\c"
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$OG_COMMAND < diamond.openg.sa.in > diamond.openg.sa.out
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$ECHO " done"
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$ECHO " getting list of k-points from open_grid output...\c"
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grep -A64 List diamond.openg.sa.out|grep -v List > k_points.txt
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# Wannier90 to get nnkp
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cat > diamond.win << EOF
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num_wann = 4
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num_iter = 20
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begin atoms_frac
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C -0.2500 -0.250 -0.25000
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C 0.00000 0.0000 0.000000
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end atoms_frac
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begin projections
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f=0.0,0.0,0.0:s
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f=0.0,0.0,0.5:s
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f=0.0,0.5,0.0:s
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f=0.5,0.0,0.0:s
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end projections
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#begin unit_cell_cart
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#-1.613990 0.000000 1.613990
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# 0.000000 1.613990 1.613990
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#-1.613990 1.613990 0.000000
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#end unit_cell_cart
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begin unit_cell_cart
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bohr
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-3.050 0.000 3.050
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0.000 3.050 3.050
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-3.050 3.050 0.000
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end_unit_cell_cart
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mp_grid : 4 4 4
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begin kpoints
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$(cat k_points.txt)
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end kpoints
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EOF
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# STANDALONE MODE
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$ECHO
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$ECHO " <== Stand-alone Mode ==>\c"
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$ECHO
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mv diamond.win diamond.sa.win
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# run wannier90 to get nnkp file
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$ECHO " running wannier90 -pp for diamond...\c"
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$WAN_COMMAND -pp diamond.sa
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$ECHO " done"
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# run pw2wannier90 to get overlap matrices
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cat > diamond.pw2wan.sa.in << EOF
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&inputpp
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outdir = '$TMP_DIR/'
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prefix = 'di_open'
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seedname = 'diamond.sa'
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spin_component = 'none'
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write_mmn = .true.
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write_amn = .true.
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write_unk = .false.
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wan_mode = 'standalone'
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/
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EOF
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$ECHO " running pw2wannier90 in stand-alone mode for diamond...\c"
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$PW2WAN_COMMAND < diamond.pw2wan.sa.in > diamond.pw2wan.sa.out
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$ECHO " done"
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# clean TMP_DIR
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#$ECHO " cleaning $TMP_DIR...\c"
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#rm -rf $TMP_DIR/pwscf*
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#$ECHO " done"
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# run Wannier90 to obtain MLWFs
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$ECHO " running wannier90 for diamond...\c"
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$WAN_COMMAND diamond.sa
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$ECHO " done"
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#########################################################
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# LIBRARY MODE
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########################################################
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#$ECHO
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#$ECHO " <== Library Mode ==> \c"
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#$ECHO
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cp diamond.sa.win diamond.lib.win
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# run pw2wannier90 to get overlap matrices
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cat > diamond.pw2wan.lib.in << EOF
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&inputpp
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outdir = '$TMP_DIR/'
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prefix = 'di'
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seedname = 'diamond.lib'
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spin_component = 'none'
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write_mmn = .true.
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write_amn = .true.
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write_unk = .false.
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wan_mode = 'library'
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/
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EOF
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#$ECHO " running pw2wannier90 in library mode for diamond...\c"
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#$PW2WAN_COMMAND < diamond.pw2wan.lib.in > diamond.pw2wan.lib.out
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#$ECHO " done"
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############################################################
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#clean TMP_DIR
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$ECHO
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/di.*
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$ECHO
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$ECHO "$EXAMPLE_DIR : done"
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$ECHO
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