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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 calculate Fermi surfaces colored with the Fermi velocity and projections."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x fermi_velocity.x projwfc.x fermi_proj.x"
PSEUDO_LIST="Mg.pbe-n-kjpaw_psl.0.3.0.upf B.pbe-n-kjpaw_psl.0.1.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 $PARA_POSTFIX"
PROJWFC_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX"
FERMI_PROJ_COMMAND="$BIN_DIR/fermi_proj.x "
FERMI_VELOCITY_COMMAND="$BIN_DIR/fermi_velocity.x "
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running projwfc.x as: $PROJWFC_COMMAND"
$ECHO " running fermi_velocity.x as: $FERMI_VELOCITY_COMMAND"
$ECHO " running fermi_proj.x as: $FERMI_PROJ_COMMAND"
$ECHO
# self-consistent calculation
cat > mgb2.scf.in << EOF
&CONTROL
calculation = 'scf',
pseudo_dir = '$PSEUDO_DIR/',
prefix = 'mgb2' ,
outdir = '$TMP_DIR/'
/
&SYSTEM
ibrav = 4,
celldm(1) = 5.808563789,
celldm(3) = 1.145173082,
nat = 3,
ntyp = 2,
ecutwfc = 50.0 ,
ecutrho = 500.0 ,
occupations = 'tetrahedra_opt',
/
&ELECTRONS
/
ATOMIC_SPECIES
Mg 24.3050 Mg.pbe-n-kjpaw_psl.0.3.0.upf
B 10.811 B.pbe-n-kjpaw_psl.0.1.upf
ATOMIC_POSITIONS crystal
Mg 0.000000000 0.000000000 0.000000000
B 0.333333333 0.666666667 0.500000000
B 0.666666667 0.333333333 0.500000000
K_POINTS automatic
16 16 12 0 0 0
EOF
$ECHO " running the scf calculation for MgB2...\c"
$PW_COMMAND -in mgb2.scf.in > mgb2.scf.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO " Fermi velocity at the Fermi surface ..."
$FERMI_VELOCITY_COMMAND -in mgb2.scf.in > FS_vf.out
check_failure $?
$ECHO
$ECHO " Calcuration of projections of atomic orbitals ..."
cat > mgb2.proj.in << EOF
&projwfc
outdir = '$TMP_DIR/'
prefix='mgb2'
Emin=-0.3422,
Emax=10.0578,
DeltaE=0.1
/
2
6 10
EOF
$ECHO " running projection calculation for MgB2...\c"
$PROJWFC_COMMAND -in mgb2.proj.in > mgb2.proj.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO " Orbital projections at the Fermi Surface..."
#
# Step 2b-2. Run proj_fermi.x
#
$ECHO ""
$ECHO "grep state mgb2.proj.out"
$ECHO ""
grep state mgb2.proj.out
#
$ECHO ""
$ECHO " Compute B2pz-projected (Wfc6+Wfc10) fermi surfaces."
$ECHO ""
$FERMI_PROJ_COMMAND -in mgb2.proj.in > FS_b2pz.out
check_failure $?
$ECHO "mv proj.frmsf b2pz.frmsf"
mv proj.frmsf b2pz.frmsf
$ECHO
$ECHO " Use 'fermisurfer results/b2pz.frmsf' to plot the Fermi Surface"
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/mgb2.*
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"
|
