Re: [SIESTA-L] Convergence of geometry optimization calculations

Dear Yong Liu, > I'd like to do some geometry optimization calculation about tetragonal bulk > PbTiO3. The restricted realaxtion using constr.f works very well. Thanks > Pablo Aguado and Gali Ádám. But I found that the convergence of the CG > algorithm is very slow as well as broyden algorithm,

Re: [SIESTA-L] A question about l ocal magnetic moment

Dear Sir, I now want to use the postprocessing program writen by Dr. Postnikov. But it need input the sphere radius of erery atom. How to decide it accurately for each element? Is it a emprical parameter? Best regards, C.H. Hu > Mulliken populations are dependent on the basis set (see anoth

Re: [SIESTA-L] A question about local magnetic moment

Hi The problem of integration or population analysis is a common problem in PW codes and for solids in general. Since the "idea" of atomic-like orbital doesn't have sense anymore, and a band-like concepts is the important one. The integration around and mt-sphere is just for having a roug

[SIESTA-L] How to plot the Charge-density contours corresponding to the valence bands

Hi, all How to get the Charge-density data of a certain obital (eg. O2p orbital) from the sista files? Thanks! yours sincerely

Re: [SIESTA-L] A question about local magnetic moment

Hi Marcos, Yes, the arbitrariness of radius choice is exactly what I'm talking about. There's a strict way to choose the integration region using the geometrical properties of the density. I'm not very aware about the details or what codes can do it. If someone's interested in having a postproces

Re: [SIESTA-L] A question about local magnetic moment

Dear Marcos, > I guess so. I remember one of the e-mails of the list, in which Emilio > talks about the calculation of PDOS in siesta. Since it is mulliken-like > in nature, it would depend on the basis set as well. However, the > integration over atomic spheres is what makes me a bit worried o

Re: [SIESTA-L] A question about local magnetic moment

Hi Vasilii, I guess so. I remember one of the e-mails of the list, in which Emilio talks about the calculation of PDOS in siesta. Since it is mulliken-like in nature, it would depend on the basis set as well. However, the integration over atomic spheres is what makes me a bit worried on practical

Re: [SIESTA-L] A question about l ocal magnetic moment

Thank you very much for your hints! > Dear Marcos, > > It seems like a very nice idea, but doesn't PDOS depend strongly on the > basis set, as well? I still think that the most reliable choice would be to > work directly with the total spin density. > > 2007/4/23, Marcos Verissimo Alves <