mirror of https://gitlab.com/QEF/q-e.git
228 lines
5.3 KiB
Bash
Executable File
228 lines
5.3 KiB
Bash
Executable File
#!/bin/sh
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###############################################################################
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##
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## HIGH VERBOSITY EXAMPLE
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##
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###############################################################################
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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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$ECHO "This example tests the computation of a part of the dynamical matrix. "
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$ECHO "It shows how to compute only the frequency of the modes of CH4 of"
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$ECHO "A1 symmetry or only the modes of E symmetry."
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$ECHO "The latter calculation is done in two parts recovering the run."
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$ECHO "These frequencies are compared with a complete calculation."
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$ECHO
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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 ph.x"
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PSEUDO_LIST="H.pz-kjpaw.UPF C.pz-kjpaw.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 $PARA_POSTFIX"
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PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.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 ph.x as: $PH_COMMAND"
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$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/ch4*
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rm -rf $TMP_DIR/_ph0/ch4*
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$ECHO " done"
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# Self consistent calculation for CH4
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cat > ch4.scf.in << EOF
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ch4
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ch4 molecule in a cubic box
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&control
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calculation = 'scf',
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restart_mode='from_scratch',
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prefix='ch4',
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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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/
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&system
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ibrav= 1,
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celldm(1) =15.0,
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nat=5,
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ntyp= 2,
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ecutwfc =25.0,
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ecutrho =300.0,
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/
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&electrons
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mixing_beta = 0.5,
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conv_thr = 1.0d-10
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/
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ATOMIC_SPECIES
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H 0.0 H.pz-kjpaw.UPF
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C 0.0 C.pz-kjpaw.UPF
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ATOMIC_POSITIONS (alat)
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H 0.080728893 0.080728893 0.080728893
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H -0.080728893 -0.080728893 0.080728893
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H 0.080728893 -0.080728893 -0.080728893
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H -0.080728893 0.080728893 -0.080728893
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C 0.000000000 0.000000000 0.000000000
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K_POINTS
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1
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0.0 0.0 0.0 1.0
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EOF
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$ECHO " running the scf calculation for CH4...\c"
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$PW_COMMAND < ch4.scf.in > ch4.scf.out
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check_failure $?
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$ECHO " done"
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# normal mode calculation for CH4
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cat > ch4.phG.in << EOF
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vibrations of ch4
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&inputph
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tr2_ph=4.0d-17,
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prefix='ch4',
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outdir='$TMP_DIR',
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nogg=.true.
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ldiag=.true.,
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fildyn='ch4_a1.dyn',
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/
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0.0 0.0 0.0
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EOF
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$ECHO " running normal mode calculation for CH4...\c"
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$PH_COMMAND < ch4.phG.in > ch4.phG.out
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check_failure $?
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$ECHO " done"
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# normal mode calculation for CH4 (only A1 symmetry, first representation)
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cat > ch4.phA1.in << EOF
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vibrations of ch4, only modes of A1 symmetry
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&inputph
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tr2_ph=4.0d-17,
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prefix='ch4',
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outdir='$TMP_DIR',
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nogg=.true.
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start_irr=1,
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last_irr=1,
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ldiag=.true.,
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fildyn='ch4_a1.dyn',
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/
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0.0 0.0 0.0
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EOF
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$ECHO " running normal mode calculation for A1 symmetry mode of CH4...\c"
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$PH_COMMAND < ch4.phA1.in > ch4.phA1.out
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check_failure $?
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$ECHO " done"
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/ch4*
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rm -rf $TMP_DIR/_ph0/ch4*
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$ECHO " done"
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$ECHO " running the scf calculation for CH4...\c"
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$PW_COMMAND < ch4.scf.in > ch4.scf.out
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check_failure $?
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$ECHO " done"
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# normal mode calculation for CH4 (only E symmetry)
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cat > ch4.phE.in1 << EOF
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vibrations of ch4, only modes of E symmetry
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&inputph
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tr2_ph=4.0d-17,
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prefix='ch4',
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outdir='$TMP_DIR',
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nogg=.true.
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start_irr=2,
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last_irr=2,
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max_seconds=15,
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ldiag=.true.,
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fildyn='ch4_e.dyn',
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/
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0.0 0.0 0.0
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EOF
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$ECHO " running normal mode calculation for E symmetry modes in CH4...\c"
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$PH_COMMAND < ch4.phE.in1 > ch4.phE.out1
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$ECHO " done"
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# normal mode calculation for CH4 (only E symmetry)
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cat > ch4.phE.in2 << EOF
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vibrations of ch4, only modes of E symmetry
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&inputph
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tr2_ph=4.0d-17,
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prefix='ch4',
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outdir='$TMP_DIR',
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nogg=.true.
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start_irr=2,
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last_irr=2,
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recover=.true.,
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ldiag=.true.,
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fildyn='ch4_e.dyn',
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/
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0.0 0.0 0.0
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EOF
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$ECHO " recover normal mode calculation for E symmetry modes in CH4...\c"
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$PH_COMMAND < ch4.phE.in2 > ch4.phE.out2
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check_failure $?
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$ECHO " done"
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$ECHO
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$ECHO "$EXAMPLE_DIR: done"
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