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|
#!/bin/sh
###############################################################################
##
## HIGH VERBOSITY EXAMPLE
##
###############################################################################
# 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 tests pw.x with USPS and DFT+U in the noncollinear, spin-orbit case."
$ECHO "It calculates the band structure of ferromagnetic bcc-Fe."
$ECHO
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST="Fe.rel-pbe-spn-rrkjus_psl.0.2.1.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"
$ECHO
# self-consistent calculation for bcc-Fe with fully relativistic US-PP
cat > Fe.scf_pbe.in << EOF
&control
calculation = 'scf'
prefix='Fe',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 3,
celldm(1) =5.42,
nat= 1,
ntyp= 1,
noncolin=.true.
lspinorb=.true.
starting_magnetization(1)=0.5,
occupations='smearing',
smearing='mv',
degauss=0.01,
ecutwfc=60.0,
ecutrho=400.0,
angle1(1)=90.0
angle2(1)=0.0
lda_plus_u=.true.
lda_plus_u_kind=1
Hubbard_U(1)=2.2
Hubbard_J(1,1)=1.75
Hubbard_J(2,1)=0.0
/
&electrons
conv_thr = 1.0d-10
! diagonalization='cg'
/
ATOMIC_SPECIES
Fe 0.0 Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF
ATOMIC_POSITIONS alat
Fe 0.0000000 0.00000000 0.0
K_POINTS AUTOMATIC
8 8 8 1 1 1
EOF
$ECHO " running the scf calculation for Fe with USPS and DFT+U with spin-orbit...\c"
$PW_COMMAND < Fe.scf_pbe.in > Fe.scf_pbe.out
check_failure $?
$ECHO " done"
# self-consistent calculation for bcc-Fe with fully relativistic US-PP
cat > Fe.band_pbe.in << EOF
&control
calculation = 'bands'
prefix='Fe',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 3,
celldm(1) =5.42,
nat= 1,
ntyp= 1,
noncolin=.true.
lspinorb=.true.
starting_magnetization(1)=0.5,
angle1(1)=90.0
angle2(1)=0.0
occupations='smearing',
smearing='mv',
degauss=0.04,
ecutwfc =60.0,
ecutrho =400.0
lda_plus_u=.true.
lda_plus_u_kind=1
Hubbard_U(1)=2.2
Hubbard_J(1,1)=1.75
Hubbard_J(2,1)=0.0
/
&electrons
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
Fe 0.0 Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF
ATOMIC_POSITIONS alat
Fe 0.0000000 0.00000000 0.0
K_POINTS tpiba_b
3
1.0 0.0 0.0 40
0.0 0.0 0.0 40
0.0 0.0 1.0 1
EOF
$ECHO " running the band calculation for Fe with USPP and DFT+U and spin-orbit...\c"
$PW_COMMAND < Fe.band_pbe.in > Fe.band_pbe.out
check_failure $?
$ECHO " done"
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
#rm -rf $TMP_DIR/Fe*
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"
|
