mirror of https://gitlab.com/QEF/q-e.git
189 lines
4.2 KiB
Bash
Executable File
189 lines
4.2 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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# 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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$ECHO "This example shows how to use cp.x to calculate Wannier functions and"
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$ECHO "to perform dynamics with an external electric field."
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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="cp.x"
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PSEUDO_LIST="H.blyp-vbc.UPF O.blyp-mt.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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CP_COMMAND="$PARA_PREFIX $BIN_DIR/cp.x $PARA_POSTFIX"
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$ECHO
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$ECHO " running cp.x as: $CP_COMMAND"
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$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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cat > h2o.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='h2o_mol',
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tstress = .false.
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tprnfor = .true.
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saverho = .true.
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pseudo_dir = "$PSEUDO_DIR/",
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outdir = "$TMP_DIR/",
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ndw=50
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nstep=1000
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iprint=1
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dt = 1.0d0
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ekin_conv_thr = 1.0d-8
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etot_conv_thr = 1.0d-6
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forc_conv_thr = 1.0d-2
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/
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&system
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ibrav= 1, celldm(1)=16.0, nat= 3, ntyp= 2,
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ecutwfc = 70.0, ecutrho=280.0, nbnd=4,
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/
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&electrons
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emass = 400.d0,
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emass_cutoff = 3.d0,
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orthogonalization = 'Gram-Schmidt',
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tcg=.true.,
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passop=0.3,
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maxiter = 250,
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conv_thr=1.d-8
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/
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ATOMIC_SPECIES
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O 8 O.blyp-mt.UPF
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H 1 H.blyp-vbc.UPF
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ATOMIC_POSITIONS {bohr}
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O 5.093750000000 5.093750000000 5.093750000000
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H 3.648508572765 5.093750000000 3.967985471743
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H 6.538991443058 5.093750000000 3.967985459417
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EOF
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$ECHO " running electronic minimization...\c"
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$CP_COMMAND < h2o.scf.in > h2o.scf.out
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check_failure $?
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$ECHO " done"
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cat > h2o.wannier.in << EOF
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&control
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calculation = 'cp-wf'
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restart_mode='restart',
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prefix='h2o_mol',
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tstress = .false.
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tprnfor = .true.
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saverho = .true.
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pseudo_dir = "$PSEUDO_DIR/",
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outdir = "$TMP_DIR/",
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ndr=50
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ndw=51
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nstep=1000
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iprint=1
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dt = 1.0d0
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ekin_conv_thr = 1.0d-8
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etot_conv_thr = 1.0d-6
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forc_conv_thr = 1.0d-2
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/
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&system
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ibrav= 1, celldm(1)=16.0, nat= 3, ntyp= 2,
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ecutwfc = 70.0, ecutrho=280.0, nbnd=4,
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/
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&electrons
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emass = 400.d0,
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emass_cutoff = 3.d0,
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orthogonalization = 'Gram-Schmidt',
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tcg=.true.,
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passop=0.3,
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maxiter = 250,
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conv_thr=1.d-8
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/
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&ions
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ion_dynamics = 'none'
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/
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&wannier
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wfsd = 3
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calwf = 4
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nit = 100
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nsd = 100
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nsteps = 200
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tolw = 1.0D-14
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/
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ATOMIC_SPECIES
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O 8 O.blyp-mt.UPF
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H 1 H.blyp-vbc.UPF
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ATOMIC_POSITIONS {bohr}
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O 5.093750000000 5.093750000000 5.093750000000
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H 3.648508572765 5.093750000000 3.967985471743
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H 6.538991443058 5.093750000000 3.967985459417
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EOF
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$ECHO " running Wannier function calculation...\c"
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$CP_COMMAND < h2o.wannier.in > h2o.wannier.out
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check_failure $?
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$ECHO " done"
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$ECHO "">> h2o.wannier.out
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$ECHO " Wannier functions centers:">> h2o.wannier.out
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tail -4 $TMP_DIR/h2o_mol.wfc >> h2o.wannier.out
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tail -4 fort.24 >> h2o.wannier.out
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$ECHO
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$ECHO "$EXAMPLE_DIR: done"
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