Hi Marcos, Thanks very much for the reply, it is really very helpful to me. I noticed that a lot people are not using "P" in Pao.Basis to generate polarization orbital, rather they use, like in your example, a normal single zeta orbital. With "P" the radius cannot be freely changed, but it is polarized by using an electric field. So, this means that the radius of a polarization orbital is more important than polarization by electric field. Is it right? In terms of accuracy, do you think the method for polarization in your example is better than "P" method? (assuming that the basis sets for both methods are optimized)
Thanks again, Yours Xiaobing Quoting Marcos Verissimo Alves <[EMAIL PROTECTED]>: > Hi Xiaobing, > > In principle, this should be it. Unless you have sometthing in mind for a > particular orbital or even a zeta, in which case you can set it with a > certain rc and let the others be determined by siesta. This is useful, for > example, if you want to explicitly control the extension of your > polarisation orbitals: instead of having > > n= 3 0 2 P > 0.000 0.000 > 1.000 1.000 > > you include an orbital with a unit of angular momentum higher than the one > it polarizes: > > n= 3 0 2 > 0.000 0.000 > 1.000 1.000 > n= 3 1 1 # <-- Single polarization for the 3s orbital above > 0.000 # double polarization would be two zetas > 1.000 > > > and set the rc explicitly. I'm not sure now, but I think that sometimes > siesta can complain about the rc's of polarization orbitals included in > this manner, telling you to set their rc explicitly. > > Cheers, > > Marcos > > > > Vous avez écrit / You have written / Lei ha scritto / Você escreveu... X. > Feng > > Dear everyone, > > > > Some people used DZP basis (not optimized) for some transition metals with > > semicore states, like V, Cr. I don't know how they do it. > > Is it simply to set all cutoff radii to zeroes in the PAO.Basis and > > let SIESTA to generate these radii? One can only use hard confinement > > this way. > > Could somebody having such experience give me a clarification? > > Many thanks in advance. > > > > Yours, > > Xiaobing > > > > > > ---------------------------------------------------------------- > > This message was sent using IMP, the Internet Messaging Program. > > > > > -- > Dr. Marcos Verissimo Alves > Post-Doctoral Fellow > Unité de Physico-Chimie et de Physique des Matériaux (PCPM) > Université Catholique de Louvain > 1 Place Croix du Sud, B-1348 > Louvain-la-Neuve > Belgique > > ------ > > Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto. > ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.
