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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 calculate the total energy"
$ECHO "of fcc-Pt with a fully relativistic "
$ECHO "pseudo-potential including spin-orbit coupling."
$ECHO "pwcond.x is used to calculate the complex bands"
$ECHO "including spin-orbit coupling."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x pwcond.x "
PSEUDO_LIST="Pt.rel-pz-n-rrkjus.UPF"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$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 $PARA_POSTFIX"
PWCOND_COMMAND="$PARA_PREFIX $BIN_DIR/pwcond.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running pwcond.x as: $PWCOND_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/pwscf*
$ECHO " done"
# a self-consistent calculation of Pt in a tetragonal cell
cat > pt.tet.in << EOF
&control
calculation='scf',
restart_mode='from_scratch',
pseudo_dir = '$PSEUDO_DIR/',
tstress=.true.,
outdir='$TMP_DIR/',
prefix='ptt',
/
&system
ibrav = 6,
celldm(1) =5.23,
celldm(3) =1.4142,
nat= 2,
ntyp= 1,
noncolin=.true.,
lspinorb=.true.,
starting_magnetization(1)=0.0,
ecutwfc = 30.0,
ecutrho = 250.0,
occupations='smearing',
smearing='mv',
degauss=0.02
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Pt 0.0 Pt.rel-pz-n-rrkjus.UPF
ATOMIC_POSITIONS alat
Pt 0. 0. 0.
Pt 0.5 0.5 0.7071
K_POINTS (automatic)
4 4 3 1 1 1
EOF
$ECHO " running the scf calculation for Pt with tetragonal cell...\c"
$PW_COMMAND < pt.tet.in > pt.tet.out
check_failure $?
$ECHO " done"
# Calculation of the complex bands of Pt
cat > pt.cond.in << EOF
&inputcond
outdir='$TMP_DIR/'
prefixl='ptt'
band_file = 'bands.pt'
ikind=0
energy0=0.0d0
denergy=-0.2d0
ewind=4.d0
epsproj=1.d-7
/
1
0.0 0.0 1.0
1
EOF
$ECHO " running the calculation of the complex bands of Pt...\c"
$PWCOND_COMMAND < pt.cond.in > pt.cond.out
check_failure $?
$ECHO " done"
cat > pt4.in << EOF
&control
calculation='scf',
restart_mode='from_scratch',
pseudo_dir = '$PSEUDO_DIR',
outdir='$TMP_DIR',
prefix='pt4',
/
&system
ibrav = 6,
celldm(1) =5.23,
celldm(3) =2.8284,
nat= 4,
ntyp= 1,
noncolin=.true.,
lspinorb=.true.,
ecutwfc = 25.0,
ecutrho = 150.0,
occupations='smearing',
smearing='mv',
degauss=0.02
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Pt 0.0 Pt.rel-pz-n-rrkjus.UPF
ATOMIC_POSITIONS alat
Pt 0. 0. 0.
Pt 0.5 0.5 0.7071
Pt 0. 0. 1.4142
Pt 0.5 0.5 2.1213
K_POINTS (automatic)
2 2 1 1 1 1
EOF
$ECHO " running the self-consistent calculation of fcc-Pt with 4 atoms...\c"
$PW_COMMAND < pt4.in > pt4.out
check_failure $?
$ECHO " done"
# Calculation of the transmission of Pt
cat > pt.cond_t.in << EOF
&inputcond
outdir='$TMP_DIR/'
prefixt='pt4'
bdl=1.4142,
ikind=1
energy0=0.0d0
denergy=-0.2d0
ewind=4.d0
epsproj=1.d-7
/
1
0.0 0.0 1.0
1
EOF
$ECHO " running the calculation of the transmission of fcc Pt...\c"
$PWCOND_COMMAND < pt.cond_t.in > pt.cond_t.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"
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