mirror of https://gitlab.com/QEF/q-e.git
126 lines
3.2 KiB
Bash
Executable File
126 lines
3.2 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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$ECHO
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$ECHO "$EXAMPLE_DIR : starting"
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$ECHO
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$ECHO "This example shows how to use cp.x and to perform SCF"
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$ECHO "simulation of C4H6 with TPSS metaGGA Exc."
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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="C.tpss-mt.UPF H.tpss-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 " 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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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 $TMP_DIR/cp*
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$ECHO " done"
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# molecular dynamics calculation
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cat > c4h6.cp.metaGGA.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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nstep=500, iprint=100, isave=500,
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dt=4.0,
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pseudo_dir='$PSEUDO_DIR/',
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outdir='$TMP_DIR/',
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tprnfor=.true.
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tstress=.true.
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/
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&system
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ibrav=1, celldm(1)=8.00,
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nat=10, ntyp=2, nbnd=11,
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ecutwfc=30.0,
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nr1b=10, nr2b=10, nr3b=10,
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/
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&electrons
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electron_dynamics='damp', electron_damping=0.15D0,
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emass=350.D0, emass_cutoff=2.5D0,
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/
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ATOMIC_SPECIES
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H 1.007825035 H.tpss-mt.UPF
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C 12.00 C.tpss-mt.UPF
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ATOMIC_POSITIONS bohr
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H -0.271695E+01 -0.245822E+01 0.236174E+01
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H -0.291292E+01 0.249129E+01 0.952936E+00
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H 0.203629E+01 -0.270414E+01 -0.104887E+01
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H 0.310911E+01 -0.162987E+01 0.189331E+01
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H 0.244815E+01 0.263846E+01 0.332670E+00
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H 0.940835E+00 0.160187E+01 -0.258377E+01
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C -0.121505E+01 -0.130902E+01 0.131661E+01
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C -0.136126E+01 0.116614E+01 0.825189E+00
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C 0.154872E+01 -0.143358E+01 0.510627E+00
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C 0.109484E+01 0.137081E+01 -0.496954E+00
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EOF
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$ECHO " running the cp.x SCF calculation...\c"
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$CP_COMMAND < c4h6.cp.metaGGA.in > c4h6.cp.metaGGA.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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