[Sax-project-users] example1
marsamos at democritos.it
marsamos at democritos.it
Mon May 11 10:23:35 CEST 2009
In the input file the parameter just_project_on_q_direction is set to
TRUE ("T"), this imply that the code try to read the file
epsilon.nlf.RPA and just prject the tensor on the specified q
direction. If you have not already calculated espsilon.nlf.RPA, you
have to set just_project_on_q_direction="T". In this way the code will
first produce the file epsilon.nlf.RPA and then porject the tensor on
the specified q direction.
regards
SaX developers Team
Quoting 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
> _______________________________________________
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> Sax-project-users at qe-forge.org
> http://qe-forge.org/mailman/listinfo/sax-project-users
>
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