Dear James: I cannot answer your question, I am afraid, but you can probably answer mine: why do you need abinit PP's for Carbon, which is one of the most studied elements with QE (as well with any other electronic-structure code)? You may want also to take a glance at Andrea Dal Corso's "pslibrary" (http://qe-forge.org/projects/pslibrary) that, I wish, will sooner or later be published in the QE web site. SB
On Jun 1, 2012, at 5:03 AM, James Mao wrote: > Hi all, I am new to qe and struggling for finding the suitable pp for phonon > calculations. Any help will be greatly appreciated. > > Basically I want to calculate both IR and Raman spectra for a crystal (no > metal atom). However, it seems this type of calculations is not supported for > most pp from qe's website. So I am trying to convert some pp from abinit. I > used the "fhi2upf.x" from qe, For example, "fhi2upf.x 06-C.LDA.fhi". However, > during the converting I was asked to input the lable and occupancy for the > wavefunctions which are not listed in fhi file. Can anyone give me some hint > how to identify these information from a fhi pp? For example for 06-C.LDA.fhi > pp, the l max is 3. Inside there are 4 wavefunctions which I think supposed > to be l=0,1,2,and 3. But for l=3, it will be a "f" orbital. 4f orbital for C > atom? I don't think my guess is correct. > > And after I generate the pp, what kind of simple calculation is the best way > to test the pp to make sure it is correct? > > Again, thanks for any help. > > Best, > James > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120601/284375f8/attachment.htm
