At first, Thanks for your reply Mr. Natanzon!
Well, may be i wrong, but I dont think that the calculation had
finished well, just because I couldent get my command line back and no
.EPSIMG file was generated. The program only stop working and when
there no process related to siesta runing when I search with "top"
command. First I thought it could be a compilation program, but I
tried to remake the compilation with the rigth library choosing the
rigth architecture ( and I called my system's administrator to help me
with this stuff ) ... but nothing changed!
If you or somebody else know what is happening I would be very gratefull.
Thanks in advance!
My input file follows
SystemName hcp
SystemLabel ZnO
NumberOfAtoms 4
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 30 Zn # Species index, atomic number, species label
2 8 O
%endblock ChemicalSpeciesLabel
LatticeConstant 5.34 Ang
%block LatticeVectors
0.54052266 -0.31207090 0.000
0.00000000 0.62414181 0.000
0.00000000 0.00000000 1.000
%endblock LatticeVectors
UserSaveData .true.
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
1.18569497 2.50011715 -0.02041533 1
2.14994183 0.83351754 2.64974592 1
1.18552051 2.50080242 2.01166529 2
2.15010596 0.83390118 4.68142038 2
%endblock AtomicCoordinatesAndAtomicSpecies
PAO.BasisSize DZP
%block PS.lmax
Zn 3
O 2
%endblock PS.lmax
OpticalCalculation True
%block Optical.Mesh
8 8 4
%endblock Optical.Mesh
MaxSCFIterations 2
DM.MixingWeight 0.30
DM.NumberPulay 3
DM.Tolerance 0.1000000000E-04
DM.UseSaveDM .true.
ElectronicTemperature 150 meV
MD.TypeOfRun CG
MD.VariableCell .false.
MD.NumCGsteps 0
WriteCoorStep .false.
LongOutput .true.
WriteCoorXmol .true.
AtomCoorFormatOut Ang
XC.functional GGA
XC.authors PBE
PAO.BasisType split
MeshCutoff 225 Ry
%block k_grid_Monkhorst_Pack
8 0 0 0.0
0 8 0 0.0
0 0 4 0.0
%endblock k_grid_Monkhorst_Pack
BandlinesScale ReciprocalLatticeVectors
%block BandLines
1 0.000 0.000 0.500 A
39 0.000 0.500 0.500 L
19 0.000 0.500 0.000 M
39 0.000 0.000 0.000 \Gamma
19 0.000 0.000 0.500 A
50 0.330 0.330 0.500 H
19 0.330 0.330 0.000 K
50 0.000 0.000 0.000 \Gamma
%endblock BandLines
%block WaveFuncKPoints
0.000 0.000 0.000 from 1 to 7
%endblock WaveFuncKPoints
%block ProjectedDensityOfStates
-16.00 5.00 0.100 1500 eV
%endblock ProjectedDensityOfStates
On 10/29/07, Yurko Natanzon <[EMAIL PROTECTED]> wrote:
> hmm, it seems the calculation has just reached its end, so this is not
> an error. But you've better attach the whole input and output.
>
> regards,
> Yurko
>
> On 29/10/2007, N H <[EMAIL PROTECTED]> wrote:
> > Dear Siesta Users
> >
> > I trying to run optical calculations with SIESTA turning the flag
> > Opticalcalculations on, but when the geometruy optimization get get
> > over the program stop calculating sudently. It dont return any error
> > message or else, but simply stop working at these ponti of
> > calculation.
> >
> > the first lines with description of my compilling options in teh out are
> > Siesta Version: siesta-2.0.1
> > Architecture : intel9-mkl8
> > Compiler flags: ifort -w -xW -O0 -mp1 ( I turn out optimizatiosn to
> > check if it was a problem with them )
> >
> > and the last lines before the program stop working are
> >
> > siesta: Pressure (static):
> > siesta: Solid Molecule Units
> > siesta: 0.00172457 0.00169353 Ry/Bohr**3
> > siesta: 0.15834379 0.15549400 eV/Ang**3
> > siesta: 253.69747052 249.13154735 kBar
> >
> >
> > Does any bady know what did I wrong?!
> >
> > Thanks in advance
> >
> > NH
> >
>
>
> --
> Yurko Natanzon
> PhD Student
> Henryk Niewodniczański Institute of Nuclear Physics
> Polish Academy of Sciences
> ul. Radzikowskiego 152,
> 31-342 Kraków, Poland
> Email: [EMAIL PROTECTED], [EMAIL PROTECTED]
>
