mirror of https://gitlab.com/QEF/q-e.git
175 lines
4.3 KiB
Bash
Executable File
175 lines
4.3 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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$ECHO "This example shows how to use pw.x and ph.x to calculate phonon"
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$ECHO "frequencies of LiCoO2 with Hubbard U on Co 3d states."
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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="Co.pbesol-spn-rrkjus_psl.0.3.1.UPF O.pbesol-n-rrkjus_psl.0.1.UPF Li.pbesol-s-rrkjus_psl.0.2.1.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 "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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# Note: The value of Hubbard U for Co 3d states
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# in this example was taken randomly just for the
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# sake of demonstrating how the PHonon code works
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# including the Hubbard correction.
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/LiCoO2*
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rm -rf $TMP_DIR/_ph0/LiCoO2*
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$ECHO " done"
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# self-consistent calculation
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cat > LiCoO2.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='LiCoO2'
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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 = 5,
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celldm(1) = 9.3705,
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celldm(4) = 0.83874,
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nat = 4,
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ntyp = 3,
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ecutwfc = 40.0
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ecutrho = 320.0
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lda_plus_u = .true.,
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lda_plus_u_kind = 0,
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U_projection_type = 'atomic',
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Hubbard_U(1) = 3.0
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/
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&electrons
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conv_thr = 1.d-13
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Co 58.933194 Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
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O 15.999 O.pbesol-n-rrkjus_psl.0.1.UPF
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Li 6.94 Li.pbesol-s-rrkjus_psl.0.2.1.UPF
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ATOMIC_POSITIONS {crystal}
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Co 0.0000000000 0.0000000000 0.0000000000
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O 0.2604885000 0.2604885000 0.2604885000
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O 0.7395115000 0.7395115000 0.7395115000
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Li 0.5000000000 0.5000000000 0.5000000000
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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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$ECHO " running the scf calculation for LiCoO2...\c"
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$PW_COMMAND < LiCoO2.scf.in > LiCoO2.scf.out
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check_failure $?
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$ECHO " done"
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# phonon calculation at Gamma
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cat > LiCoO2.phG.in << EOF
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phonons of LiCoO2 at Gamma
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&inputph
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prefix = 'LiCoO2',
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outdir='$TMP_DIR/',
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tr2_ph = 1.0d-14,
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amass(1) = 58.933194,
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amass(2) = 15.999,
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amass(3) = 6.94,
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epsil = .true.
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fildyn='LiCoO2.dynG',
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/
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0.000000000000000 0.000000000000000 0.000000000000000
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EOF
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$ECHO " running the phonon calculation at Gamma for LiCoO2...\c"
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$PH_COMMAND < LiCoO2.phG.in > LiCoO2.phG.out
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check_failure $?
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$ECHO " done"
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# phonon calculation at finite q
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cat > LiCoO2.phq.in << EOF
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phonons of LiCoO2 at finite q
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&inputph
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prefix = 'LiCoO2',
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outdir='$TMP_DIR/',
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tr2_ph = 1.0d-14,
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amass(1) = 58.933194,
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amass(2) = 15.999,
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amass(3) = 6.94,
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fildyn='LiCoO2.dynq',
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/
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0.000000000000000 0.000000000000000 0.250000000000000
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EOF
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$ECHO " running the phonon calculation at finite q for LiCoO2...\c"
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$PH_COMMAND < LiCoO2.phq.in > LiCoO2.phq.out
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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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