Dear Rusla,
I think that the problem comes from the keyword "number of species". As you
used 2 differents basis for your Si atom you haved in fact 3 differents species
and not 2 (DZP Si and SZ Si are different species for SIESTA).
I think you need to put in you input
"NumberOfSpecies 3" and see if there is a change.
Hope that will help you
David Cornil
UMH
Belgium
________________________________
De : Руслан Жачук <[EMAIL PROTECTED]>
À : SIESTA-L@listserv.uam.es
Envoyé le : Mercredi, 26 Novembre 2008, 14h00mn 25s
Objet : [SIESTA-L] PAO.BasisSizes problem
Dear SIESTA users,
I have problem with specifying different basis sets for different atoms.
The manual is not clear in this respect.
Could you please show me the correct input for fdf file?
Kind regards
Ruslan
P.S. Below are list of files in folder, error message and my fdf file.
LIST OF FILES
si2x1h.fdf
Si-surface.psf
Si-bulk.psf
H-saturate.psf
ERROR MESSAGE
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: Si-surface Atomic number: 14
Species number: 2 Label: Si-bulk Atomic number: 14
Wrong specnum in Chemical_species_label
Stopping Program from Node: 0
FDF FILE
# Si(100) - asymmetric 2x1 reconstruction
# Oscar Paz
SystemName Si(100)-2x1 3 layers (H-saturated)
SystemLabel si2x1h
NumberOfAtoms 10
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 14 Si-surface
2 14 Si-bulk
3 1 H-saturate
%endblock ChemicalSpeciesLabel
PAO.BasisType split
# PAO.BasisSize DZP
%block PAO.BasisSizes
Si-surface DZP
Si-bulk SZ
H-saturate SZ
%endblock PAO.BasisSizes
PAO.EnergyShift 200 meV
PAO.SplitNorm 0.30
LatticeConstant 3.8184 Ang # a_s = a_0 / sqrt(2) , a_0 = 5.40 Ang
%block LatticeParameters
1. 2. 3. 90. 90. 90.
%endblock LatticeParameters
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
-0.00002372 0.29326368 0.19010387 1
0..00001337 0.85385554 0.02205212 1
0.49997747 -0.00525118 0.33008893 1
0.50001096 0.97940531 0.34402895 1
0.50000000 0.50000000 0.70710000 2
0.50000000 1.50000000 0.70710000 2
0.20200000 0.50000000 0.95470000 3
0.79800000 0.50000000 0.95470000 3
0.20200000 1.50000000 0.95470000 3
0.79800000 1.50000000 0.95470000 3
%endblock AtomicCoordinatesAndAtomicSpecies
%block GeometryConstraints
position from 5 to 10
%endblock GeometryConstraints
kgrid_cutoff 5.0 Ang
XC.functional LDA
XC.authors PZ
MeshCutoff 10. Ry
DM.MixingWeight 0.1
DM.NumberPulay 3
SolutionMethod diagon
MD.TypeOfRun CG
MD.NumCGsteps 50
MD.MaxCGDispl 0.02 Ang
MD.MaxForceTol 0.02 eV/Ang
WriteCoorStep .true.
WriteForces .true.
WriteMullikenPop 1
WriteCoorXmol .true.
WriteMDXmol .true..
WriteMDhistory .true.
DM.UseSaveDM .true.
MD.UseSaveXV .true.
MD.UseSaveCG .true.
SaveRho .true.
SaveDeltaRho .true.
SaveElectrostaticPotential .true.
SaveTotalPotential .true.
