mirror of https://gitlab.com/QEF/q-e.git
327 lines
8.1 KiB
Bash
Executable File
327 lines
8.1 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 pw.x to relax a 2-atom cell of As"
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$ECHO "at 2 different pressures, 0 kbar and 500 kbar. At those pressures"
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$ECHO "As relax to different structures, sc and A7."
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$ECHO "Two strategies are used: Wentzcovitch damped dynamics and bfgs."
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="pw.x"
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PSEUDO_LIST="As.pz-bhs.UPF"
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$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 $PARA_POSTFIX"
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$ECHO
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$ECHO " running pw.x as: $PW_COMMAND"
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$ECHO
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# VCS-MD calculation
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cat > As.vcs00.in << EOF
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&CONTROL
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calculation = "vc-relax" ,
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restart_mode = 'from_scratch' ,
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outdir='$TMP_DIR/' ,
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pseudo_dir = '$PSEUDO_DIR' ,
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disk_io = 'default' ,
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verbosity = 'default' ,
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tstress = .true. ,
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tprnfor = .true. ,
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nstep = 55 ,
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etot_conv_thr = 1.0E-5 ,
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forc_conv_thr = 1.0D-4 ,
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iprint = 1 ,
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max_seconds = 6000 ,
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dt = 150 ,
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/
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&SYSTEM
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ibrav = 0 ,
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A = 3.70971016 ,
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! B = 3.70971016 ,
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! C = 3.70971016 ,
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! cosAB = 0.49517470 ,
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! cosAC = 0.49517470 ,
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! cosBC = 0.49517470 ,
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nat = 2 ,
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ntyp = 1 ,
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ecutwfc = 25.0 ,
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ecutrho = 100.0 ,
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nbnd = 9 ,
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occupations = 'smearing' ,
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smearing = 'mv' ,
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degauss = 0.005 ,
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nspin = 1 ,
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lda_plus_u = .false. ,
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/
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&ELECTRONS
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electron_maxstep = 70 ,
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conv_thr = 1.0d-7 ,
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diagonalization = 'david' ,
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/
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&IONS
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/
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&CELL
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cell_dynamics = 'damp-w' ,
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press = 0.00 ,
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wmass = 0.00700000 ,
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/
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CELL_PARAMETERS alat
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0.58012956 0.00000000 0.81452422
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-0.29006459 0.50240689 0.81452422
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-0.29006459 -0.50240689 0.81452422
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ATOMIC_SPECIES
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As 74.90000 As.pz-bhs.UPF
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ATOMIC_POSITIONS crystal
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As 0.290010 0.290010 0.290010
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As -0.290010 -0.290010 -0.290010
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K_POINTS automatic
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4 4 4 1 1 1
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EOF
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$ECHO " running the VCS-MD calculation for As at 0 kbar. \c"
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$PW_COMMAND < As.vcs00.in > As.vcs00.out
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$ECHO " done"
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# VCS-MD calculation
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cat > As.vcs500.in << EOF
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&CONTROL
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calculation = "vc-relax" ,
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restart_mode = 'from_scratch' ,
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outdir='$TMP_DIR/' ,
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pseudo_dir = '$PSEUDO_DIR' ,
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disk_io = 'default' ,
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verbosity = 'default' ,
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tstress = .true. ,
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tprnfor = .true. ,
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nstep = 55 ,
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etot_conv_thr = 1.0E-5 ,
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forc_conv_thr = 1.0D-4 ,
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iprint = 1 ,
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max_seconds = 6000 ,
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dt = 150 ,
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/
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&SYSTEM
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ibrav = 0 ,
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A = 3.70971016 ,
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! B = 3.70971016 ,
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! C = 3.70971016 ,
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! cosAB = 0.49517470 ,
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! cosAC = 0.49517470 ,
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! cosBC = 0.49517470 ,
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nat = 2 ,
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ntyp = 1 ,
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ecutwfc = 25.0 ,
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ecutrho = 100.0 ,
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nbnd = 9 ,
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occupations = 'smearing' ,
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smearing = 'mv' ,
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degauss = 0.005 ,
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nspin = 1 ,
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lda_plus_u = .false. ,
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/
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&ELECTRONS
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electron_maxstep = 70 ,
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conv_thr = 1.0d-7 ,
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diagonalization = 'david' ,
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/
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&IONS
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/
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&CELL
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cell_dynamics = 'damp-w' ,
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press = 500.00 ,
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wmass = 0.00700000 ,
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/
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CELL_PARAMETERS alat
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0.58012956 0.00000000 0.81452422
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-0.29006459 0.50240689 0.81452422
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-0.29006459 -0.50240689 0.81452422
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ATOMIC_SPECIES
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As 74.90000 As.pz-bhs.UPF
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ATOMIC_POSITIONS crystal
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As 0.290010 0.290010 0.290010
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As -0.290010 -0.290010 -0.290010
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K_POINTS automatic
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4 4 4 1 1 1
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EOF
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$ECHO " running the VCS-MD calculation for As at 500 kbar. \c"
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$PW_COMMAND < As.vcs500.in > As.vcs500.out
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$ECHO " done"
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# bfgs vc-relax calculation
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cat > As.bfgs00.in << EOF
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&CONTROL
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calculation = "vc-relax" ,
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restart_mode = 'from_scratch' ,
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outdir='$TMP_DIR/' ,
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pseudo_dir = '$PSEUDO_DIR' ,
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etot_conv_thr = 1.0E-5 ,
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forc_conv_thr = 1.0D-4 ,
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/
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&SYSTEM
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ibrav = 0 ,
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A = 3.70971016 ,
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! B = 3.70971016 ,
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! C = 3.70971016 ,
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! cosAB = 0.49517470 ,
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! cosAC = 0.49517470 ,
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! cosBC = 0.49517470 ,
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nat = 2 ,
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ntyp = 1 ,
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ecutwfc = 25.0 ,
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ecutrho = 100.0 ,
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nbnd = 9 ,
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occupations = 'smearing' ,
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smearing = 'mv' ,
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degauss = 0.005 ,
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/
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&ELECTRONS
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conv_thr = 1.0d-7 ,
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/
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&IONS
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/
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&CELL
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cell_dynamics = 'bfgs' ,
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press = 0.00 ,
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/
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CELL_PARAMETERS alat
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0.58012956 0.00000000 0.81452422
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-0.29006459 0.50240689 0.81452422
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-0.29006459 -0.50240689 0.81452422
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ATOMIC_SPECIES
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As 74.90000 As.pz-bhs.UPF
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ATOMIC_POSITIONS crystal
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As 0.290010 0.290010 0.290010
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As -0.290010 -0.290010 -0.290010
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K_POINTS automatic
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4 4 4 1 1 1
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EOF
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$ECHO " running the bfgs vc-relax calculation for As at 0 kbar. \c"
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$PW_COMMAND < As.bfgs00.in > As.bfgs00.out
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$ECHO " done"
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# bfgs vc-relax calculation
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cat > As.bfgs500.in << EOF
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&CONTROL
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calculation = "vc-relax" ,
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restart_mode = 'from_scratch' ,
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outdir='$TMP_DIR/' ,
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pseudo_dir = '$PSEUDO_DIR' ,
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etot_conv_thr = 1.0E-5 ,
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forc_conv_thr = 1.0D-4 ,
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/
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&SYSTEM
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ibrav = 0 ,
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A = 3.70971016 ,
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! B = 3.70971016 ,
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! C = 3.70971016 ,
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! cosAB = 0.49517470 ,
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! cosAC = 0.49517470 ,
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! cosBC = 0.49517470 ,
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nat = 2 ,
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ntyp = 1 ,
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ecutwfc = 25.0 ,
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ecutrho = 100.0 ,
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nbnd = 9 ,
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occupations = 'smearing' ,
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smearing = 'mv' ,
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degauss = 0.005 ,
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/
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&ELECTRONS
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conv_thr = 1.0d-7 ,
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/
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&IONS
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/
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&CELL
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cell_dynamics = 'bfgs' ,
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press = 500.00 ,
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/
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CELL_PARAMETERS alat
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0.58012956 0.00000000 0.81452422
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-0.29006459 0.50240689 0.81452422
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-0.29006459 -0.50240689 0.81452422
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ATOMIC_SPECIES
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As 74.90000 As.pz-bhs.UPF
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ATOMIC_POSITIONS crystal
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As 0.290010 0.290010 0.290010
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As -0.290010 -0.290010 -0.290010
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K_POINTS automatic
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4 4 4 1 1 1
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EOF
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$ECHO " running the bfgs vc-relax calculation for As at 500 kbar. \c"
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$PW_COMMAND < As.bfgs500.in > As.bfgs500.out
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$ECHO " done"
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/pwscf*
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$ECHO " done"
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$ECHO
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$ECHO "$EXAMPLE_DIR : done"
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