Hi Mu, There is a good N pseudo on the siesta website, but it's gga - however uses partial core, so it might be a good idea to include partial core also for N. There is one thing that is always worth reminding - check what compiler you are using for compiling atom. I remember last year (maybe) someone wrote to the list complaining that her pseudo did not work, giving ghost states which did not exist, since the pseudo had already been used in previsous work, and it was the compiler's fault. When she changed the compiler (or compiling options, I don't remember exactly now) her pseudo worked fine. Search the list archives for that issue.
If the compilation is not really a problem, then it might be good to include the 4d states for Ga. I agree with Alexander that you might see a big difference when you include 4d states as semicore - this is my experience with Pb in PbO, it only really gave sensible results when I included the semicore states of Pb. However, I'm not sure I agree completely that DZ would definitely not be enough. DZ might not give you the best results ever, but would not be the worse ever, either. How much is the difference of lattice parameter from experimental value you obtain? Remember that ~2% would be ok for LDA. Hope this helps, Marcos > hello, > I want to generate the pseudopotential of Ga and N for GaN bulk. > For Ga the input file is as follows: > pe Ga, LDA, rcore=0.80 > tm2 0.0 > n=Ga c=car > 0.0 0.0 0.0 0.0 0.0 0.0 > 6 2 > 4 0 2.00 0.00 # 4s2 > 4 1 1.00 0.00 # 4p1 > 2.10 2.50 3.00 0.00 0.00 0.80 > For N the input file is as follows: > pg Nitrogen > tm2 0.0 > N car > 0.0 0.0 0.0 0.0 0.0 0.0 > 1 2 2 0 2.00 0.00 2 > 1 3.00 0.00 1.14 1.14 1.14 0.00 > 0.00 0.00 > The reference electronic configuration and s/p/d cutoff radius (except > the parameter for core correction)are cited from PRB,70,235209, where > the lattice constant of GaN agrees well with experiments.In their work > it has been tested that the 3d of Ga can be left in the core. > But however I adjust the r(pc)for core correction, the optimized > lattice constant differs greatly from experiment.(DZ basis set is > employed) > Is anyone who have good idea on how to generate good pseudopotential > for GaN bulk?Thank you very much. > Mu > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Condensed Matter and Statistical Physics Sector International Centre for Theoretical Physics Trieste, Italy -------- I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
