Hi Kamaran, This may sound a bit stupid but I seem to recall that last time I've got a message like that, it was because the *.psf was missing ... ;)
Cheers, Roberto On Mon, 17 Mar 2008, Kamaram Munira wrote: > I did mention the number of species, here is the input fdf file. > > --------------------------------------------------------- > SystemName Au > SystemLabel Au > NumberOfAtoms 105 > LongOutput true > NumberOfSpecies 1 > > > DM.UseSaveDM .true. > DM.MixingWeight 0.1 > MaxSCFIterations 50 > > WriteCoorXmol .true. > #DM.MixSCF1 .true. > > > > PAO.BasisType split > PAO.BasisSize DZ > > %block ChemicalSpeciesLabel > 1 79 Au # Species index, atomic number, species label > %endblock ChemicalSpeciesLabel > > > #LatticeConstant 3.52 Ang > #%block LatticeVectors > # 0.707106 0.00000 0.00000 > # 0.353550 0.61237 0.00000 > # 0.000000 0.00000 20.00000 > #%endblock LatticeVectors > > #LatticeConstant 1 Ang > #%block LatticeVectors > # 9.00000 0.000000 0.00000 > #0.0 9.000000 0.00000 > #0.0 0.0 7.066550 > #endblock LatticeVectors > > MeshCutoff 200 Ry > > DM.Tolerance 0.1000000000E-03 > > %block k_grid_Monkhorst_Pack > 5 0 0 0.0 > 0 5 0 0.0 > 0 0 5 0.0 > %endblock k_grid_Monkhorst_Pack > > > AtomicCoordinatesFormat Ang > %block AtomicCoordinatesAndAtomicSpecies < Au3.xyz > > xc.functional LDA # Exchange-correlation functional > xc.authors CA # Exchange-correlation version > > AtomCoorFormatOut Ang > > > > > %block ProjectedDensityOfStates > -10.00 10.00 0.2500 1500 eV > %endblock ProjectedDensityOfStates > saveHS true > > SolutionMethod diagon > WriteCoorXmol .true. > WriteBands true > SaveTotalPotential true > > > > > On Mon, 17 Mar 2008 15:05:48 +0100 > Eduardo Anglada <[EMAIL PROTECTED]> wrote: > > Hi, > > > > Maybe the line with the number of spices is missing? > > post your input so we can take a look. > > Regards > > Eduardo > > > > > > On 15/03/2008, at 15:00, Kamaram Munira wrote: > > > >> I have successfully run Siesta in serial mode till now. Recently, I > >> am trying to run the parallel version and I get a error message that > >> "Species not found" even though I have the Chemical and Species > >> Block in my fdf file. I know I am getting the error from Chemical.f > >> file. How do I go about fixing it. Any help would be much appreciated. > >> > >> Thanks > >> -Kamaram > >> > >> ----------------------- > >> Kamaram Munira > >> Graduate Research Assistant > >> University of Virginia > >> Charlottesville, VA-22903. > >> > >> > > ----------------------- > Kamaram Munira > Graduate Research Assistant > University of Virginia > Charlottesville, VA-22903. >
