mirror of https://gitlab.com/QEF/q-e.git
326 lines
6.0 KiB
Bash
Executable File
326 lines
6.0 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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$ECHO "This example shows how to use cp.x to perform SCF"
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$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 \
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http://www.quantum-espresso.org/pseudo/1.3/UPF/$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 $TMP_DIR/*
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$ECHO " done"
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# molecular dynamics calculation
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cat > c4h6.cp.metaGGA.xml << EOF
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<?xml version="1.0" encoding="UTF-8"?>
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<input calculation="scf">
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<cell type="qecell">
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<qecell ibrav="1" alat="8.00">
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<real rank="1" n1="5">
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0.0 0.0 0.0 0.0 0.0
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</real>
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</qecell>
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</cell>
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<atomic_species ntyp="2">
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<specie name="H">
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<property name="mass">
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<real>1.007825035</real>
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</property>
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<property name="pseudofile">
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<string>H.tpss-mt.UPF</string>
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</property>
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</specie>
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<specie name="C">
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<property name="mass">
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<real>12.00</real>
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</property>
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<property name="pseudofile">
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<string>C.tpss-mt.UPF</string>
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</property>
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</specie>
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</atomic_species>
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<atomic_list units="bohr" nat="10" >
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<atom name="H">
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<position>
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<real rank="1" n1="3">
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-0.271695E+01 -0.245822E+01 0.236174E+01
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</real>
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</position>
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</atom>
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<atom name="H">
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<position>
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<real rank="1" n1="3">
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-0.291292E+01 0.249129E+01 0.952936E+00
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</real>
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</position>
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</atom>
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<atom name="H">
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<position>
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<real rank="1" n1="3">
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0.203629E+01 -0.270414E+01 -0.104887E+01
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</real>
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</position>
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</atom>
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<atom name="H">
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<position>
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<real rank="1" n1="3">
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0.310911E+01 -0.162987E+01 0.189331E+01
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</real>
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</position>
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</atom>
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<atom name="H">
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<position>
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<real rank="1" n1="3">
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0.244815E+01 0.263846E+01 0.332670E+00
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</real>
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</position>
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</atom>
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<atom name="H">
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<position>
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<real rank="1" n1="3">
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0.940835E+00 0.160187E+01 -0.258377E+01
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</real>
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</position>
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</atom>
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<atom name="C">
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<position>
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<real rank="1" n1="3">
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-0.121505E+01 -0.130902E+01 0.131661E+01
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</real>
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</position>
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</atom>
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<atom name="C">
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<position>
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<real rank="1" n1="3">
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-0.136126E+01 0.116614E+01 0.825189E+00
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</real>
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</position>
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</atom>
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<atom name="C">
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<position>
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<real rank="1" n1="3">
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0.154872E+01 -0.143358E+01 0.510627E+00
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</real>
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</position>
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</atom>
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<atom name="C">
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<position>
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<real rank="1" n1="3">
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0.109484E+01 0.137081E+01 -0.496954E+00
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</real>
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</position>
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</atom>
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</atomic_list>
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<field name="InputOutput">
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<parameter name="pseudo_dir">
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<string>
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$PSEUDO_DIR/
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</string>
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</parameter>
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<parameter name="outdir">
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<string>
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$TMP_DIR/
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</string>
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</parameter>
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<parameter name="restart_mode">
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<string>
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from_scratch
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</string>
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</parameter>
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<parameter name="iprint">
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<integer>
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100
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</integer>
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</parameter>
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<parameter name="tprnfor">
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<logical>
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TRUE
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</logical>
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</parameter>
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<parameter name="tstress">
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<logical>
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TRUE
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</logical>
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</parameter>
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</field>
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<field name="Numerics">
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<parameter name="ecutwfc">
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<real>
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30.0
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</real>
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</parameter>
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</field>
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<field name="Options">
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<parameter name="nbnd">
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<integer>
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11
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</integer>
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</parameter>
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</field>
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<field name="CP">
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<!--nstep e dt esistono anche nel PW ma nn sapevo in che field metterli -->
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<parameter name="nstep">
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<integer>
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500
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</integer>
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</parameter>
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<parameter name="dt">
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<real>
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4.0
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</real>
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</parameter>
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<!-- Da qui in poi esistono solo in CP-->
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<parameter name="isave">
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<integer>
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500
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</integer>
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</parameter>
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<parameter name="nr1b">
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<integer>
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10
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</integer>
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</parameter>
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<parameter name="nr2b">
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<integer>
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10
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</integer>
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</parameter>
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<parameter name="nr3b">
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<integer>
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10
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</integer>
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</parameter>
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<parameter name="electron_dynamics">
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<string>
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damp
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</string>
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</parameter>
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<parameter name="electron_damping">
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<real>
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0.15D0
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</real>
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</parameter>
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<parameter name="emass">
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<real>
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350.D0
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</real>
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</parameter>
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<parameter name="emass_cutoff">
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<real>
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2.5D0
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</real>
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</parameter>
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</field>
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</input>
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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.xml > 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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