[Sax-project-users] error
kazempoor at ph.iut.ac.ir
kazempoor at ph.iut.ac.ir
Wed Dec 2 14:41:28 CET 2009
Hi
During Run GW calculation in parallel mode following error happens:
ATTENTION: 0031-408 32 tasks allocated by LoadLeveler, continuing...
Parallel execution initialized with 32 processors
Time and date: 14:36:09.067 02/12/2009
ERROR :
from pe : 0 in COMMON_WORLD
in file : gw.f90
at line : 88
Does anyone know what is the reason
?
this is my script for run
#############################################################
# Path definitions
#############################################################
JOB="TiO2-gw"
JOB_DIR="/u/kazempou/GW/$JOB"
SAX_BIN="/u/kazempou/SAX/sax-1.0.0/sax/bin/gw.x"
DFT_BIN="/u/kazempou/espresso-4.0.5/bin/pw.x"
PP_BIN="/u/kazempou/espresso-4.0.5/bin/pw_export.x"
PW1_INPUT="$JOB_DIR/pw1.in"
PW1_OUTPUT="$JOB_DIR/pw1.out"
PW2_INPUT="$JOB_DIR/pw2.in"
PW2_OUTPUT="$JOB_DIR/pw2.out"
PP_INPUT="$JOB_DIR/pp.in"
PP_OUTPUT="$JOB_DIR/pp.out"
GW1_INPUT="$JOB_DIR/gw1.in"
GW1_OUTPUT="$JOB_DIR/gw1.log"
GW2_INPUT="$JOB_DIR/gw2.in"
GW2_OUTPUT="$JOB_DIR/gw2.log"
#############################################################
#############################################################
# generation of pwscf input file with a shifted k-point grid
#############################################################
cat << EOF > $PW1_INPUT
&CONTROL
title="tio2-gga"
calculation='scf',
restart_mode = 'from_scratch',
outdir='/ptmp/kazempou/scratch/'
tprnfor=.t.,
PSEUDO_DIR='./',
prefix='tio2-gga',
/
&SYSTEM
ibrav = 6,
celldm(1) = 8.73,
celldm(3) = 0.643
nat = 6
ntyp = 2,
ecutwfc = 35.0 ,
ecutrho = 400
nosym=.true.,
nbnd = 36,
/
&ELECTRONS
/
ATOMIC_SPECIES
Ti 47.86700 22-Ti.GGA.fhi.UPF
O 15.99940 08-O.GGA.fhi.UPF
ATOMIC_POSITIONS crystal
Ti 0.000000000 0.000000000 0.000000000
Ti 0.500000000 0.500000000 0.500000000
O 0.3053 0.3053 0.000000000
O 0.6947 0.6947 0.000000000
O 0.8053 0.1947 0.5
O 0.1947 0.8053 0.5
K_POINTS crystal
16
0.500000000 0.500000000 0.250000000 0.062500000
1.000000000 0.500000000 0.250000000 0.062500000
0.500000000 1.000000000 0.250000000 0.062500000
1.000000000 1.000000000 0.250000000 0.062500000
0.500000000 0.500000000 0.500000000 0.062500000
1.000000000 0.500000000 0.500000000 0.062500000
0.500000000 1.000000000 0.500000000 0.062500000
1.000000000 1.000000000 0.500000000 0.062500000
0.500000000 0.500000000 0.750000000 0.062500000
1.000000000 0.500000000 0.750000000 0.062500000
0.500000000 1.000000000 0.750000000 0.062500000
1.000000000 1.000000000 0.750000000 0.062500000
0.500000000 0.500000000 1.000000000 0.062500000
1.000000000 0.500000000 1.000000000 0.062500000
0.500000000 1.000000000 1.000000000 0.062500000
1.000000000 1.000000000 1.000000000 0.062500000
EOF
#############################################################
#############################################################
# generation of pwscf input file with a gamma centered k-point grid
#############################################################
cat << EOF > $PW2_INPUT
&CONTROL
title="tio2-gga"
calculation='scf',
restart_mode = 'from_scratch',
outdir='/ptmp/kazempou/scratch/'
tprnfor=.t.,
PSEUDO_DIR='./',
prefix='tio2-gga',
/
&SYSTEM
ibrav = 6,
celldm(1) = 8.73,
celldm(3) = 0.643
nat = 6,
ntyp = 2,
ecutwfc = 35.0 ,
ecutrho = 400,
nosym = .true. ,
nbnd = 36,
/
&ELECTRONS
/
ATOMIC_SPECIES
Ti 47.86700 22-Ti.GGA.fhi.UPF
O 15.99940 08-O.GGA.fhi.UPF
ATOMIC_POSITIONS crystal
Ti 0.000000000 0.000000000 0.000000000
Ti 0.500000000 0.500000000 0.500000000
O 0.3053 0.3053 0.000000000
O 0.6947 0.6947 0.000000000
O 0.8053 0.1947 0.5
O 0.1947 0.8053 0.5
K_POINTS crystal
16
0.000000000 0.000000000 0.000000000 0.062500000
0.500000000 0.000000000 0.000000000 0.062500000
0.000000000 0.500000000 0.000000000 0.062500000
0.500000000 0.500000000 0.000000000 0.062500000
0.000000000 0.000000000 0.250000000 0.062500000
0.500000000 0.000000000 0.250000000 0.062500000
0.000000000 0.500000000 0.250000000 0.062500000
0.500000000 0.500000000 0.250000000 0.062500000
0.000000000 0.000000000 0.500000000 0.062500000
0.500000000 0.000000000 0.500000000 0.062500000
0.000000000 0.500000000 0.500000000 0.062500000
0.500000000 0.500000000 0.500000000 0.062500000
0.000000000 0.000000000 0.750000000 0.062500000
0.500000000 0.000000000 0.750000000 0.062500000
0.000000000 0.500000000 0.750000000 0.062500000
0.500000000 0.500000000 0.750000000 0.062500000
EOF
#############################################################
#############################################################
# generation of pw_export.x input file
#############################################################
cat << EOF > $PP_INPUT
&inputpp
prefix='tio2-gga',
outdir='/ptmp/kazempou/scratch/'
/
EOF
#############################################################
#############################################################
# generation of gw.x input file with a shifted k-point grid
#############################################################
cat << EOF > $GW1_INPUT
<input>
<sax_options
calculation_kind = "GW"
start_from = "DFT"
gw_integration_method = "plasmon_pole"
calc_plasmon_pole_parameters = "T"
lorentzian_broadening = "0.01"
plasmon_energy = "1.30"
nbandmin = "1"
nbandmax = "20"
nelec = "32.0"
convert_from_pwscf="T"
convert_from_pwscf_file="/ptmp/kazempou/scratch/tio2-gga.export/index.xml"
system_kind="3D"
calc_polarizability="T"
cutoff_polarizability="6.0"
calc_w="T"
cutoff_fock="35.0"
/>
<structure>
<direct
a1 = " 8.73 , 0.0 , 0.0"
a2 = " 0.0 , 8.73 , 0.0"
a3 = " 0.0 , 0.0 , 5.62" />
</structure>
<atoms>
<types ntypes="2">
Ti "./22-Ti.GGA.fhi.UPF" 35
O "./08-O.GGA.fhi.UPF" 35
</types>
<positions natoms="6" units="crystal" alat="1.0">
Ti 0.000000000 0.000000000 0.000000000
Ti 0.500000000 0.500000000 0.500000000
O 0.3053 0.3053 0.000000000
O 0.6947 0.6947 0.000000000
O 0.8053 0.1947 0.5
O 0.1947 0.8053 0.5
</positions>
</atoms>
<kmesh>
<mesh nk="2 2 4" shift="1 1 1"/>
</kmesh>
</input>
EOF
#############################################################
#############################################################
# generation of gw.x input file with a gamma centered k-point grid
#############################################################
cat << EOF > $GW2_INPUT
<input>
<sax_options
calculation_kind = "GW"
start_from = "DFT"
gw_integration_method = "plasmon_pole"
calc_plasmon_pole_parameters = "F"
lorentzian_broadening = "0.01"
plasmon_energy = "1.3"
nbandmin = "1"
nbandmax = "20"
nelec = "32.0"
convert_from_pwscf="T"
convert_from_pwscf_file="/ptmp/kazempou/scratch/tio2-gga.export/index.xml"
system_kind="3D"
calc_polarizability="F"
cutoff_polarizability="6.0"
calc_w="F"
cutoff_fock="35.0"
calc_sigma_x="T"
calc_sigma_c="T"
calc_energies = "T"
calc_sp_hmatrix = "T"
sigma_nbmin = "1"
sigma_nbmax = "20"
diagonal = "T"
sigma_first_order = "T"
calc_QP_states = "T"
/>
<structure>
<direct
a1 = " 8.73 , 0.0 , 0.0 "
a2 = " 0.0 , 8.73 , 0.0 "
a3 = " 0.0 , 0.0 , 5.62 " />
</structure>
<atoms>
<types ntypes="2">
Ti "./22-Ti.GGA.fhi.UPF" 35
O "./08-O.GGA.fhi.UPF" 35
</types>
<positions natoms="6" units="crystal" alat="1.0">
Ti 0.000000000 0.000000000 0.000000000
Ti 0.500000000 0.500000000 0.500000000
O 0.3053 0.3053 0.000000000
O 0.6947 0.6947 0.000000000
O 0.8053 0.1947 0.5
O 0.1947 0.8053 0.5
</positions>
</atoms>
<kmesh>
<mesh nk="2 2 4" shift="0.0 0.0 0.0"/>
</kmesh>
</input>
EOF
#############################################################
#############################################################
poe ${DFT_BIN} -in < $PW1_INPUT > $PW1_OUTPUT
poe ${PP_BIN} -in < $PP_INPUT > $PP_OUTPUT
#calculation of the screening with a shifted k-point grid
poe ${SAX_BIN} -in
$GW1_INPUT
$GW1_OUTPUT
EOF
#############################################################
# calculation of the QP hamiltonian with a gamma centered k-point grid
#############################################################
poe ${DFT_BIN} -in < $PW2_INPUT > $PW2_OUTPUT
poe ${PP_BIN} -in < $PP_INPUT > $PP_OUTPUT
poe ${SAX_BIN} -in
$GW2_INPUT
$GW2_OUTPUT
EOF
Ali Kazempour
Physics Department, Isfahan University of Technology
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