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|
#!/bin/sh
# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`
# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use pw.x to relax a 2-atom cell of As"
$ECHO "at 2 different pressures, 0 kbar and 500 kbar. At those pressures"
$ECHO "As relax to different structures, sc and A7."
$ECHO "Two strategies are used: Wentzcovitch damped dynamics and bfgs."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST="As.pz-bhs.UPF"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
$ECHO
$ECHO "ERROR: $DIR not existent or not a directory"
$ECHO "Aborting"
exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results
# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
$ECHO "Aborting"
exit 1
fi
done
# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
$ECHO
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
fi
if test $? != 0; then
$ECHO
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
$ECHO "Aborting"
exit 1
fi
done
$ECHO " done"
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO
# VCS-MD calculation
cat > As.vcs00.in << EOF
&CONTROL
calculation = "vc-relax" ,
restart_mode = 'from_scratch' ,
outdir='$TMP_DIR/' ,
pseudo_dir = '$PSEUDO_DIR' ,
disk_io = 'default' ,
verbosity = 'default' ,
tstress = .true. ,
tprnfor = .true. ,
nstep = 55 ,
etot_conv_thr = 1.0E-5 ,
forc_conv_thr = 1.0D-4 ,
iprint = 1 ,
max_seconds = 6000 ,
dt = 150 ,
/
&SYSTEM
ibrav = 0 ,
A = 3.70971016 ,
! B = 3.70971016 ,
! C = 3.70971016 ,
! cosAB = 0.49517470 ,
! cosAC = 0.49517470 ,
! cosBC = 0.49517470 ,
nat = 2 ,
ntyp = 1 ,
ecutwfc = 25.0 ,
ecutrho = 100.0 ,
nbnd = 9 ,
occupations = 'smearing' ,
smearing = 'mv' ,
degauss = 0.005 ,
nspin = 1 ,
lda_plus_u = .false. ,
/
&ELECTRONS
electron_maxstep = 70 ,
conv_thr = 1.0d-7 ,
diagonalization = 'david' ,
/
&IONS
/
&CELL
cell_dynamics = 'damp-w' ,
press = 0.00 ,
wmass = 0.00700000 ,
/
CELL_PARAMETERS alat
0.58012956 0.00000000 0.81452422
-0.29006459 0.50240689 0.81452422
-0.29006459 -0.50240689 0.81452422
ATOMIC_SPECIES
As 74.90000 As.pz-bhs.UPF
ATOMIC_POSITIONS crystal
As 0.290010 0.290010 0.290010
As -0.290010 -0.290010 -0.290010
K_POINTS automatic
4 4 4 1 1 1
EOF
$ECHO " running the VCS-MD calculation for As at 0 kbar. \c"
$PW_COMMAND < As.vcs00.in > As.vcs00.out
$ECHO " done"
# VCS-MD calculation
cat > As.vcs500.in << EOF
&CONTROL
calculation = "vc-relax" ,
restart_mode = 'from_scratch' ,
outdir='$TMP_DIR/' ,
pseudo_dir = '$PSEUDO_DIR' ,
disk_io = 'default' ,
verbosity = 'default' ,
tstress = .true. ,
tprnfor = .true. ,
nstep = 55 ,
etot_conv_thr = 1.0E-5 ,
forc_conv_thr = 1.0D-4 ,
iprint = 1 ,
max_seconds = 6000 ,
dt = 150 ,
/
&SYSTEM
ibrav = 0 ,
A = 3.70971016 ,
! B = 3.70971016 ,
! C = 3.70971016 ,
! cosAB = 0.49517470 ,
! cosAC = 0.49517470 ,
! cosBC = 0.49517470 ,
nat = 2 ,
ntyp = 1 ,
ecutwfc = 25.0 ,
ecutrho = 100.0 ,
nbnd = 9 ,
occupations = 'smearing' ,
smearing = 'mv' ,
degauss = 0.005 ,
nspin = 1 ,
lda_plus_u = .false. ,
/
&ELECTRONS
electron_maxstep = 70 ,
conv_thr = 1.0d-7 ,
diagonalization = 'david' ,
/
&IONS
/
&CELL
cell_dynamics = 'damp-w' ,
press = 500.00 ,
wmass = 0.00700000 ,
/
CELL_PARAMETERS alat
0.58012956 0.00000000 0.81452422
-0.29006459 0.50240689 0.81452422
-0.29006459 -0.50240689 0.81452422
ATOMIC_SPECIES
As 74.90000 As.pz-bhs.UPF
ATOMIC_POSITIONS crystal
As 0.290010 0.290010 0.290010
As -0.290010 -0.290010 -0.290010
K_POINTS automatic
4 4 4 1 1 1
EOF
$ECHO " running the VCS-MD calculation for As at 500 kbar. \c"
$PW_COMMAND < As.vcs500.in > As.vcs500.out
$ECHO " done"
# bfgs vc-relax calculation
cat > As.bfgs00.in << EOF
&CONTROL
calculation = "vc-relax" ,
restart_mode = 'from_scratch' ,
outdir='$TMP_DIR/' ,
pseudo_dir = '$PSEUDO_DIR' ,
etot_conv_thr = 1.0E-5 ,
forc_conv_thr = 1.0D-4 ,
/
&SYSTEM
ibrav = 0 ,
A = 3.70971016 ,
! B = 3.70971016 ,
! C = 3.70971016 ,
! cosAB = 0.49517470 ,
! cosAC = 0.49517470 ,
! cosBC = 0.49517470 ,
nat = 2 ,
ntyp = 1 ,
ecutwfc = 25.0 ,
ecutrho = 100.0 ,
nbnd = 9 ,
occupations = 'smearing' ,
smearing = 'mv' ,
degauss = 0.005 ,
/
&ELECTRONS
conv_thr = 1.0d-7 ,
/
&IONS
/
&CELL
cell_dynamics = 'bfgs' ,
press = 0.00 ,
/
CELL_PARAMETERS alat
0.58012956 0.00000000 0.81452422
-0.29006459 0.50240689 0.81452422
-0.29006459 -0.50240689 0.81452422
ATOMIC_SPECIES
As 74.90000 As.pz-bhs.UPF
ATOMIC_POSITIONS crystal
As 0.290010 0.290010 0.290010
As -0.290010 -0.290010 -0.290010
K_POINTS automatic
4 4 4 1 1 1
EOF
$ECHO " running the bfgs vc-relax calculation for As at 0 kbar. \c"
$PW_COMMAND < As.bfgs00.in > As.bfgs00.out
$ECHO " done"
# bfgs vc-relax calculation
cat > As.bfgs500.in << EOF
&CONTROL
calculation = "vc-relax" ,
restart_mode = 'from_scratch' ,
outdir='$TMP_DIR/' ,
pseudo_dir = '$PSEUDO_DIR' ,
etot_conv_thr = 1.0E-5 ,
forc_conv_thr = 1.0D-4 ,
/
&SYSTEM
ibrav = 0 ,
A = 3.70971016 ,
! B = 3.70971016 ,
! C = 3.70971016 ,
! cosAB = 0.49517470 ,
! cosAC = 0.49517470 ,
! cosBC = 0.49517470 ,
nat = 2 ,
ntyp = 1 ,
ecutwfc = 25.0 ,
ecutrho = 100.0 ,
nbnd = 9 ,
occupations = 'smearing' ,
smearing = 'mv' ,
degauss = 0.005 ,
/
&ELECTRONS
conv_thr = 1.0d-7 ,
/
&IONS
/
&CELL
cell_dynamics = 'bfgs' ,
press = 500.00 ,
/
CELL_PARAMETERS alat
0.58012956 0.00000000 0.81452422
-0.29006459 0.50240689 0.81452422
-0.29006459 -0.50240689 0.81452422
ATOMIC_SPECIES
As 74.90000 As.pz-bhs.UPF
ATOMIC_POSITIONS crystal
As 0.290010 0.290010 0.290010
As -0.290010 -0.290010 -0.290010
K_POINTS automatic
4 4 4 1 1 1
EOF
$ECHO " running the bfgs vc-relax calculation for As at 500 kbar. \c"
$PW_COMMAND < As.bfgs500.in > As.bfgs500.out
$ECHO " done"
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/pwscf*
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR : done"
|
