mirror of https://gitlab.com/QEF/q-e.git
158 lines
3.3 KiB
Bash
Executable File
158 lines
3.3 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 cp.x to perform"
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$ECHO "Born-Oppenheimer molecular dynamics using the"
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$ECHO "conjugate gradient minimization of the electronic"
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$ECHO "states. It shows also the use of ensemble-DFT"
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$ECHO "for metallic systems."
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$ECHO "The example shows a Si dimer"
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="cp.x"
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PSEUDO_LIST="Si.pbe-rrkj.UPF"
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$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 > si2.ensemble-dyn.in << EOF
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&CONTROL
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calculation = 'cp',
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restart_mode = 'from_scratch',
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nstep = 5,
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iprint = 10,
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isave = 10,
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tstress = .TRUE.,
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tprnfor = .TRUE.,
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dt = 10.0d0,
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prefix = 'Si_dimer',
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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 = 8,
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celldm(1) = 10.,
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celldm(2) = 1.0,
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celldm(3) = 1.5,
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celldm(4) = 0.0,
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celldm(5) = 0.0,
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celldm(6) = 0.0,
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nbnd=8,
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nat =2,
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ntyp =1,
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ecutwfc = 15,
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ecutrho = 60,
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nr1b=20,nr2b=20,nr3b=20
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occupations = 'ensemble',
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smearing='fd',
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degauss=0.025,
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nspin=1,
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/
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&ELECTRONS
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emass = 1000.d0,
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emass_cutoff = 4.d0,
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orthogonalization = 'Gram-Schmidt',
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startingwfc = 'random',
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ampre = 0.02,
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n_inner = 8,
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tcg = .true.,
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passop=0.3,
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maxiter = 250,
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conv_thr=1.d-6
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/
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&IONS
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ion_dynamics = 'damp',
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ion_damping = 0.,
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ion_positions = 'from_input',
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greasp=1.0,
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ion_radius(1) = 0.8d0,
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ion_temperature = 'not_controlled',
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/
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ATOMIC_SPECIES
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Si 28.086 Si.pbe-rrkj.UPF
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ATOMIC_POSITIONS (bohr)
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Si 0. 0. 0. 1 1 1
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Si 0. 0. 5.5 1 1 1
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EOF
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$ECHO " running the calculation BO-MD for Si-dimer...\c"
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$CP_COMMAND < si2.ensemble-dyn.in > si2.ensemble-dyn.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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