[Sax-project-users] example1

[kazempoor at ph.iut.ac.ir]

Dear All
 I make a jrun for TiO2 (tetragonal) like example1 for Si. but during run of spectra.x an error happen as 
forrtl:severe(174): segmantation fault occured
my input for jrun is :
#############################################################
#
# RUN SCRIPT FOR EXAMPLE 1 
#
#############################################################
#############################################################
# Path definitions
#############################################################
JOB="example1"

JOB_DIR="/home/akazem/sax-1.0.0/sax/examples/$JOB"
PSEUDO_DIR="/home/akazem/sax-1.0.0/sax/examples/pseudos"
SAX_BIN="/home/akazem/sax-1.0.0/sax/bin"
DFT_BIN="/home/akazem/espresso-4.0.2/bin"
PW_EXE="$DFT_BIN/pw.x"
PW_INPUT="$JOB_DIR/pw.in"
PW_OUTPUT="$JOB_DIR/pw.out"
PP_EXE="$DFT_BIN/pw_export.x"
PP_INPUT="$JOB_DIR/pp.in"
PP_OUTPUT="$JOB_DIR/pp.out"
SPECTRA_INPUT="$JOB_DIR/spectra.in"
SPECTRA_OUTPUT="$JOB_DIR/spectra.log"
SPECTRA_EXE="$SAX_BIN/spectra.x"

#############################################################

#############################################################
# generation of pwscf input file
#############################################################
cat << EOF > $PW_INPUT

&CONTROL
title="Sibulk"
calculation='scf',
restart_mode = 'from_scratch',
tprnfor=.t.,
PSEUDO_DIR='$PSEUDO_DIR/',
prefix='Sibulk',
/
 &SYSTEM
                       ibrav = 6,
                   celldm(1) = 8.73,
                   celldm(3) = 0.643
                         nat = 6,
                        ntyp = 2,
                     ecutwfc = 16.0 ,
			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       -0.3053       -0.3053         0.000000000
O       0.8053         0.1947         0.5
O       0.1947         0.8053         0.5
K_POINTS crystal
16
  0.2500000      0.2500000      0.1944012          0.0625
  0.7500000      0.2500000      0.1944012          0.0625
  0.2500000      0.7500000      0.1944012          0.0625
  0.7500000      0.7500000      0.1944012          0.0625
  0.2500000      0.2500000      0.3608087          0.0625
  0.7500000      0.2500000      0.3608087          0.0625
  0.2500000      0.7500000      0.3608087          0.0625
  0.7500000      0.7500000      0.3608087          0.0625
  0.2500000      0.2500000      0.5832037          0.0625
  0.7500000      0.2500000      0.5832037          0.0625
  0.2500000      0.7500000      0.5832037          0.0625
  0.7500000      0.7500000      0.5832037          0.0625
  0.2500000      0.2500000      0.9720062          0.0625
  0.7500000      0.2500000      0.9720062          0.0625
  0.2500000      0.7500000      0.9720062          0.0625
  0.7500000      0.7500000      0.9720062          0.0625
EOF
#############################################################

#############################################################
# generation of pw_export.x input file
#############################################################
cat << EOF > $PP_INPUT
&inputpp
  prefix="Sibulk",
/
EOF
#############################################################

#############################################################
# generation of spectra.x input file
#############################################################
cat << EOF > $SPECTRA_INPUT

<input>
<sax_options
  calculation_kind = "RPA"
  start_from = "DFT"
  local_fields_effects="F"
  convert_from_pwscf="T"
  just_project_on_q_direction="T"
  convert_from_pwscf_file="Sibulk.export/index.xml"
  nbandmin = "1"
  nbandmax = "36"
  system_kind = "3D"
  q = "0 1 0"
  lorentzian_broadening="0.007"
  imaginary_axis = "F"
  omegamax = "2.2"
  nomega = "400"
  emax_polarizability = "0.6"
  nelec="32"
  output_format = "txt"
/>

<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  "$PSEUDO_DIR/22-Ti.GGA.fhi.UPF" 16
O   "$PSEUDO_DIR/08-O.GGA.fhi.UPF" 16
</types>
<positions natoms="6" units="crystal" alat="8.73">
Ti      0.000000000    0.000000000    0.000000000
Ti      0.500000000    0.500000000    0.500000000
O       0.3053         0.3053         0.000000000
O       -0.3053       -0.3053         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
#############################################################

#############################################################
# Run of pwscf, pw_export and spectra.x
#############################################################

$PW_EXE < $PW_INPUT > $PW_OUTPUT

$PP_EXE < $PP_INPUT > $PP_OUTPUT

$SPECTRA_EXE << EOF
$SPECTRA_INPUT
$SPECTRA_OUTPUT
EOF
#############################################################

kindly comment me which parameter in spectra.in must be added or removed?
thanks a lot