I would recommend to post also first 2-3 lines of your pseudo file, where the pseudopotential info is stored. For this reason I would use ascii .psf file instead of .vps, because the sooner is more readable. Also the input file used for pseudopotential genaration will be helpful.
I'm not sure, but it seems you haven't included some valence orbitals. On 09/03/07, Ian Shuttleworth <[EMAIL PROTECTED]> wrote:
Siesterers, I'm attempting to model a Cu slab, starting from a single layer of Cu atoms, then wanting to generate up to 3 layers, and use a repeating slab ordinance. Using both the Cu PP extracted from the siesta-2.0.1 distribution and the octopus PP, I keep finding the same message when I run the simulation atom: Called for Cu (Z = 29) read_vps: ERROR: You must generate a pseudopotential read_vps: ERROR: for each L up to 3 How do I handle delivering multiple PP's? I've put the FDF file below for reference. With thanks Ian ******************************************************************* SystemName cu001 SystemLabel cu001 NumberOfAtoms 15 NumberOfSpecies 1 MeshCutoff 50 Ry %block ChemicalSpeciesLabel 1 29 CU # Species index, atomic number, species label %endblock ChemicalSpeciesLabel AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies -5.100 -2.550 0.000 1 -2.550 -2.550 0.000 1 0.000 -2.550 0.000 1 2.550 -2.550 0.000 1 5.100 -2.550 0.000 1 -5.100 0.000 0.000 1 -2.550 0.000 0.000 1 0.000 0.000 0.000 1 2.550 0.000 0.000 1 5.100 0.000 0.000 1 -5.100 2.550 0.000 1 -2.550 2.550 0.000 1 0.000 2.550 0.000 1 2.550 2.550 0.000 1 5.100 2.550 0.000 1 %endblock AtomicCoordinatesAndAtomicSpecies HarrisFunctional T Solution.Method diagon MeshCutoff 100 Ry WriteCoorStep .false. WriteForces .true. WriteMDHistory .true. MD.UseSaveXV T MD.TypeOfRun Verlet MD.InitialTemperature 300 K MD.Initial.Time.Step 1 MD.Final.Time.Step 2 MD.Length.Time.Step 1 fs save-rho T save-delta-rho T save-total-potential T save-hs T
-- 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]
