mirror of https://gitlab.com/QEF/q-e.git
273 lines
5.7 KiB
Bash
Executable File
273 lines
5.7 KiB
Bash
Executable File
#!/bin/sh
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# run from directory where this script is
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cd `dirname $0`
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EXAMPLE_DIR=`pwd`
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# check whether echo has the -e option
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if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
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$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 with vdw-DF functional. In the"
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$ECHO "first part a cell relaxation of graphite will be calculated and"
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$ECHO "then the energy of two water molecules far apart will be computed."
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$ECHO "Optionally, at the end, you can see how to set up a force relaxation"
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$ECHO "of an Argon dimer, not activated by default in the distribution."
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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"
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PSEUDO_LIST="C.pbe-rrkjus.UPF O.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 " 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 $PARA_POSTFIX"
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# Print how we run executables
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$ECHO
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$ECHO " running pw.x as: $PW_COMMAND"
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$ECHO
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#
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# Graphite cell relaxation
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#
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cat > graphite.scf.in << EOF
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&control
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calculation = 'vc-relax'
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restart_mode='from_scratch',
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prefix='graphite',
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tstress = .true.
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tprnfor = .true.
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pseudo_dir = '$PSEUDO_DIR',
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outdir='$TMP_DIR'
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forc_conv_thr = 1.0D-3
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/
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&system
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ibrav = 4
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celldm(1) = 4.6411700000
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celldm(3) = 2.7264000000
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nat = 4
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ntyp = 1
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occupations = 'fixed'
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smearing = 'mv'
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degauss = 0.02
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ecutwfc = 30.0
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ecutrho = 180.0
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input_dft = 'vdW-DF'
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/
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&electrons
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conv_thr = 1.0d-8
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/
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&ions
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/
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&cell
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press_conv_thr = 0.5D0
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press = 0.D0
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cell_dynamics = 'bfgs'
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cell_dofree = 'z'
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/
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ATOMIC_SPECIES
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C 12.00 C.pbe-rrkjus.UPF
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ATOMIC_POSITIONS {alat}
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C 0.0000000000 0.0000000000 0.0000000000
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C 0.0000000000 0.5773502692 0.0000000000
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C 0.0000000000 0.0000000000 1.3632000000
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C 0.5000000000 0.2886751346 1.3632000000
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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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$ECHO " running the graphite cell relaxation...\c"
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$PW_COMMAND < graphite.scf.in > graphite.scf.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 $TMP_DIR/graphite*
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$ECHO " done"
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#
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# self-consistent calculation
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# for water molecules
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#
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cat > water.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='water_vdw',
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tstress = .true.
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tprnfor = .true.
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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verbosity = 'high'
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/
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&system
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ibrav = 8
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celldm(1) = 15
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celldm(2) = 0.954545454545455
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celldm(3) = 1.22727272727273
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nat = 6
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ntyp = 2
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occupations = 'fixed'
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ecutwfc = 30.0
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ecutrho = 180.0
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input_dft = 'vdW-DF'
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/
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&electrons
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conv_thr = 1.0d-8
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/
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ATOMIC_SPECIES
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O 15.9994 O.pbe-rrkjus.UPF
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H 1.00794 H.pbe-rrkjus.UPF
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ATOMIC_POSITIONS {angstrom}
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O -0.000000 0.013129 -0.057535
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H -0.000000 0.779069 -0.656064
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H 0.000000 0.389646 0.845802
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O 0.000000 0.887109 2.818248
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H -0.774530 0.521469 3.280767
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H 0.774530 0.521469 3.280767
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K_POINTS gamma
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EOF
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$ECHO " running the scf calculation for water molecules...\c"
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$PW_COMMAND < water.scf.in > water.scf.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 $TMP_DIR/water_vdw*
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$ECHO " done"
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#
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# self-consistent calculation
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# for Argon dimer
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#
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cat > Ar.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='Ar_vdw',
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tstress = .true.
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tprnfor = .true.
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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verbosity = 'high'
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forc_conv_thr = 1.0d-4
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/
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&system
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ibrav = 8
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celldm(1) = 19
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celldm(2) = 1
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celldm(3) = 1.47368421052632
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nat = 2
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ntyp = 1
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occupations = 'fixed'
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ecutwfc = 80.0
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input_dft = 'vdW-DF'
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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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&ions
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ion_dynamics = 'bfgs'
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/
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ATOMIC_SPECIES
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Ar 36.00 Ar.pz-rrkj.UPF
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ATOMIC_POSITIONS {angstrom}
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Ar 0.000000 0.000000 0.000000
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Ar 0.000000 0.000000 4.500000
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K_POINTS gamma
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EOF
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$ECHO " running the scf calculation for argon dimer...\c"
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#$PW_COMMAND < Ar.scf.in > Ar.scf.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 $TMP_DIR/ar_vdw*
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$ECHO " done"
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$ECHO
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$ECHO "$EXAMPLE_DIR : done"
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