Hi Kamaran,
Did you find the problem?
Regards,
Eduardo
On 17/03/2008, at 17:56, 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.
