Re: [SIESTA-L] Indium nitride Basis set?

Indium has 3d electrons, so your pseudo is quite hard and the energy cutoff should be quite high even with LDA. Did you check the convergence?

Re: [SIESTA-L] Indium nitride Basis set?

hi antonio, in your mail you mention about long range orbitals. in some cases I have seen changes over 25% in Volume in you change the energy shift from 0.02 to 0.01 Ry... best regards, pablo On Wed, 2008-08-27 at 17:48 +0200, antonio aliano wrote: > t

Re: [SIESTA-L] Indium nitride Basis set?

thanks for the advices... yes, actually i obtained overestimated lattice parameter (strange for LDA calculation that's why I'm worried) I will think about the pseduo and I will search (better than before) on internet if there are better ones Thank you very much Regards A.A. 2008/8/27 Marcos V

Re: [SIESTA-L] Indium nitride Basis set?

Ciao Antonio, It is not clear if you have underestimation or overestimation of your lattice parameter, in the end - you mention first an overestimation, then the opposite... I'll suppose you are seeing an overestimation of the lattice parameter in what follows. Anyway, while it is usual for LDA t

[SIESTA-L] Indium nitride Basis set?

Dear siesta user, I'm simulating the zincblende structure of InN. I did my pseudo potential with the Atom program to include the core correction and the semicore d electron necessary in the description of In. Then I variationally choose the basis set cut off radii for single and double 'z', single