mirror of https://gitlab.com/QEF/q-e.git
258 lines
6.4 KiB
Bash
Executable File
258 lines
6.4 KiB
Bash
Executable File
#!/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 and hp.x to calculate"
|
|
$ECHO "the Hubbard U parameters for Ni and Mn in Ni2MnGa."
|
|
|
|
# set the needed environment variables
|
|
. ../../../environment_variables
|
|
|
|
# required executables and pseudopotentials
|
|
BIN_LIST="pw.x hp.x"
|
|
PSEUDO_LIST="Ni.pbesol-n-rrkjus_psl.0.1.UPF Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF Ga.pbesol-dn-rrkjus_psl.0.2.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
|
|
$ECHO " 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 $PARA_POSTFIX"
|
|
HP_COMMAND="$PARA_PREFIX $BIN_DIR/hp.x $PARA_POSTFIX"
|
|
$ECHO
|
|
$ECHO " running pw.x as: $PW_COMMAND"
|
|
$ECHO " running hp.x as: $HP_COMMAND"
|
|
$ECHO
|
|
|
|
# clean TMP_DIR
|
|
$ECHO " cleaning $TMP_DIR...\c"
|
|
rm -rf $TMP_DIR/*
|
|
$ECHO " done"
|
|
|
|
PREFIX='Ni2MnGa'
|
|
|
|
# The PWscf self-consistent calculation
|
|
cat > $PREFIX.scf.in << EOF
|
|
&control
|
|
calculation='scf'
|
|
restart_mode='from_scratch',
|
|
prefix='$PREFIX'
|
|
pseudo_dir = '$PSEUDO_DIR/'
|
|
outdir='$TMP_DIR/'
|
|
verbosity='high'
|
|
/
|
|
&system
|
|
ibrav = 7,
|
|
celldm(1) = 7.80,
|
|
celldm(3) = 1.4142136,
|
|
nat = 4,
|
|
ntyp = 3,
|
|
ecutwfc = 50.0
|
|
ecutrho = 400.0
|
|
occupations ='smearing',
|
|
smearing ='mv'
|
|
degauss = 0.01,
|
|
nspin = 2,
|
|
starting_magnetization(1) = 0.5
|
|
starting_magnetization(2) = 0.5
|
|
lda_plus_u = .true.,
|
|
lda_plus_u_kind = 0,
|
|
U_projection_type = 'ortho-atomic',
|
|
Hubbard_U(1) = 1.d-8
|
|
Hubbard_U(2) = 1.d-8
|
|
/
|
|
&electrons
|
|
conv_thr = 1.d-15
|
|
mixing_beta = 0.7
|
|
/
|
|
ATOMIC_SPECIES
|
|
Mn 54.938 Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
|
|
Ni 58.693 Ni.pbesol-n-rrkjus_psl.0.1.UPF
|
|
Ga 69.723 Ga.pbesol-dn-rrkjus_psl.0.2.UPF
|
|
ATOMIC_POSITIONS {crystal}
|
|
Mn 0.0000000000 0.0000000000 0.0000000000
|
|
Ni 0.5000000000 0.7500000000 0.2500000000
|
|
Ni 0.5000000000 0.2500000000 0.7500000000
|
|
Ga 0.0000000000 0.5000000000 0.5000000000
|
|
K_POINTS {automatic}
|
|
4 4 4 0 0 0
|
|
EOF
|
|
$ECHO " Running the SCF calculation for $PREFIX..."
|
|
$PW_COMMAND < $PREFIX.scf.in > $PREFIX.scf.out
|
|
$ECHO " done"
|
|
|
|
# Perturbation of Mn : calculation for q points from 1 to 2
|
|
cat > $PREFIX.hp.Mn.step1.in << EOF
|
|
&inputhp
|
|
prefix = '$PREFIX',
|
|
outdir = '$TMP_DIR/',
|
|
nq1 = 2, nq2 = 2, nq3 = 2,
|
|
conv_thr_chi = 1.0d-8,
|
|
iverbosity = 2
|
|
perturb_only_atom(1) = .true.
|
|
start_q = 1
|
|
last_q = 2
|
|
/
|
|
EOF
|
|
$ECHO " Running the linear-response calculation of Hubbard U..."
|
|
$HP_COMMAND < $PREFIX.hp.Mn.step1.in > $PREFIX.hp.Mn.step1.out
|
|
$ECHO " done"
|
|
|
|
|
|
# Perturbation of Mn : calculation for q points from 3 to 4
|
|
cat > $PREFIX.hp.Mn.step2.in << EOF
|
|
&inputhp
|
|
prefix = '$PREFIX',
|
|
outdir = '$TMP_DIR/',
|
|
nq1 = 2, nq2 = 2, nq3 = 2,
|
|
conv_thr_chi = 1.0d-8,
|
|
iverbosity = 2
|
|
perturb_only_atom(1) = .true.
|
|
start_q = 3
|
|
last_q = 4
|
|
/
|
|
EOF
|
|
$ECHO " Running the linear-response calculation of Hubbard U..."
|
|
$HP_COMMAND < $PREFIX.hp.Mn.step2.in > $PREFIX.hp.Mn.step2.out
|
|
$ECHO " done"
|
|
|
|
|
|
# Perturbation of Mn : collection of q points from 1 to 4
|
|
# and calculation of one column in chi0 and chi
|
|
cat > $PREFIX.hp.Mn.step3.in << EOF
|
|
&inputhp
|
|
prefix = '$PREFIX',
|
|
outdir = '$TMP_DIR/',
|
|
nq1 = 2, nq2 = 2, nq3 = 2,
|
|
iverbosity = 2
|
|
perturb_only_atom(1) = .true.
|
|
sum_pertq = .true.
|
|
/
|
|
EOF
|
|
$ECHO " Running the linear-response calculation of Hubbard U..."
|
|
$HP_COMMAND < $PREFIX.hp.Mn.step3.in > $PREFIX.hp.Mn.step3.out
|
|
$ECHO " done"
|
|
|
|
|
|
# Perturbation of one Ni : calculation for q points from 1 to 2
|
|
cat > $PREFIX.hp.Ni.step1.in << EOF
|
|
&inputhp
|
|
prefix = '$PREFIX',
|
|
outdir = '$TMP_DIR/',
|
|
nq1 = 2, nq2 = 2, nq3 = 2,
|
|
conv_thr_chi = 1.0d-8,
|
|
iverbosity = 2
|
|
perturb_only_atom(2) = .true.
|
|
start_q = 1
|
|
last_q = 2
|
|
/
|
|
EOF
|
|
$ECHO " Running the linear-response calculation of Hubbard U..."
|
|
$HP_COMMAND < $PREFIX.hp.Ni.step1.in > $PREFIX.hp.Ni.step1.out
|
|
$ECHO " done"
|
|
|
|
|
|
# Perturbation of one Ni : calculation for q points from 3 to 4
|
|
cat > $PREFIX.hp.Ni.step2.in << EOF
|
|
&inputhp
|
|
prefix = '$PREFIX',
|
|
outdir = '$TMP_DIR/',
|
|
nq1 = 2, nq2 = 2, nq3 = 2,
|
|
conv_thr_chi = 1.0d-8,
|
|
iverbosity = 2
|
|
perturb_only_atom(2) = .true.
|
|
start_q = 3
|
|
last_q = 4
|
|
/
|
|
EOF
|
|
$ECHO " Running the linear-response calculation of Hubbard U..."
|
|
$HP_COMMAND < $PREFIX.hp.Ni.step2.in > $PREFIX.hp.Ni.step2.out
|
|
$ECHO " done"
|
|
|
|
|
|
# Perturbation of one Ni : collection of q points from 1 to 4
|
|
# and calculation of one column in chi0 and chi
|
|
cat > $PREFIX.hp.Ni.step3.in << EOF
|
|
&inputhp
|
|
prefix = '$PREFIX',
|
|
outdir = '$TMP_DIR/',
|
|
nq1 = 2, nq2 = 2, nq3 = 2,
|
|
iverbosity = 2
|
|
perturb_only_atom(2) = .true.
|
|
sum_pertq = .true.
|
|
/
|
|
EOF
|
|
$ECHO " Running the linear-response calculation of Hubbard U..."
|
|
$HP_COMMAND < $PREFIX.hp.Ni.step3.in > $PREFIX.hp.Ni.step3.out
|
|
$ECHO " done"
|
|
|
|
|
|
# Final step: collect all pieces of the response matrices
|
|
# chi0 and chi1, invert them and calculate U for Mn and Ni
|
|
cat > $PREFIX.hp.final.in << EOF
|
|
&inputhp
|
|
prefix = '$PREFIX',
|
|
outdir = '$TMP_DIR/',
|
|
nq1 = 2, nq2 = 2, nq3 = 2,
|
|
iverbosity = 2
|
|
compute_hp = .true.
|
|
/
|
|
EOF
|
|
$ECHO " Running the linear-response calculation of Hubbard U..."
|
|
$HP_COMMAND < $PREFIX.hp.final.in > $PREFIX.hp.final.out
|
|
$ECHO " done"
|