[SIESTA-L] Re : [SIESTA-L] PAO.BasisSizes problem

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

[SIESTA-L] Re : [SIESTA-L] ZnO modeling

Hi, I think that the most part of the problem is that you use a k_grif_cutoff instead of a Monkhorst_Pack grid. It means that only a gamma point is used in the calculation. Incorporate a MP grid with values like 9 x 9 x 7 could improve your results. Take care also of the parameters like the

[SIESTA-L] Gap in ZnO

Dear SIESTA users I'm trying to reproduce band structure diagram for ZnO but results are very bad as the gap (witch is normaly around 3 eV ) are not reproduce in the diagramm that I've obtained. I've generate pseudo for a PBE calculation for Zn and O and used the blocks kgrid Monkhorst Pack

[SIESTA-L] Rare-gaz pseudo

Dear SIESTA's users I want to generate LDA pseudopotentials for rare-gaz such He or Xe. Does anybody have an idea for the rc that I should use for that? Thanks in advance for help David Cornil University of Mons-Hainaut Belgium

[SIESTA-L] Au-workfunction

Dear SIESTA users, I'm trying to run calculation about gold surface. My calculation run and ended correctly but I don't find a good value for the surface work function (experimentaly around 5 eV). Here is the output and .PAV files for the potential plot and copy of the pseudo I've used. pg

[SIESTA-L] Re : [SIESTA-L] Denchar input: AtomsInPlane and CoorUnits?

Dear Ivan, I've just beginning with Denchar so I'm not sure of my answers but I hope it will help you. If you want to plot charge densities of atoms in 2D plane I think you've just need the block Indices3atoms If the atoms 5 11 12 13 are in the same plane put the label of 3 in the block is

[SIESTA-L] fourier_area

Dear SIESTA users I've just a litte question about the signification of the number in the FOURIER_AREA file that we obtain when running a pg calculation. As exemple, for gold I have === 4 1.58519 1.19853 2.50933 2.01413 1.19853 2.50933 1.82680 1.89095 === But I

[SIESTA-L] vacuum layers

Dear SIESTA users How can I create vacuum layers in a unit cell slab to generate a surface in periodic boundary condition? I think I must define the lenghts of my unit cell parallel and normal to the surface but how can I do that ? Thank in advance David Cornil University of Mons-Hainaut

[SIESTA-L] probleme_with_phenol_input

Dear SIESTA users, I'm a new user of SIESTA and I try to run some little input in order to learn SIESTA. I have a problem with a calculation of a phenol molecule. Here is the end of my output : outcell: Unit cell vectors (Ang): 11.6817490.000.00