Dear Tram Bui, Il giorno 21/apr/2011, alle ore 00.25, Tram Bui ha scritto:
> Dear Everyone, > I'm trying to complete my process of generating the Cesium PP (extremely > hard for a total new and have no experience with QE like me!!!). Have you tried with those available on the internet, before trying to generate it by yourself? > So far I have been helped with many other issues, and I'm very much getting > there. I still have couple more questions and hope you can spare me some time > to help me out. my questions are : > -------the number of logarithmic derivatives to be calculated, the "nld" > value, how does it determine? You determine. In principle it depends on how many angular momenta you include in the non-local part of the PP (i.e., if you include s and p, then choose nld=1, if you include also d then you need nld=2, ...). This does not influence the final PP data, but it helps you to understand if your PP is a good one or not. > --------Angular momentum of the local channel, the "lloc" value, how does it > determine? You determine. This flag is used to select how the local part of the PP is built (either from the smoothed all-electron KS potential - the default - or from a smoothed KS wavefunction - if lloc>=0). Different choices are possible here, it is not easy to give a general advice (you might have a look into Paolo's notes, there should be something: http://www.fisica.uniud.it/~giannozz/Atom/doc.pdf) > my atom is : Cs with electron config. [Xe] 6s1, and i'm doing ultra-soft PP. > I have checked and it does have the bound state on the p orbital. so I guess > my electron config. should be "[Xe] 6s1 6p-1 ". What about 5d and 4f? Regards GS > > I appreciate any input you have for me! > Tram Bui > > On Tue, Apr 5, 2011 at 3:42 PM, Tram Bui <trambui at u.boisestate.edu> wrote: > Dear Folks, P.S.: of course this forum is quite friendly and informal, but maybe not to this point :) > I'm trying to build an input file for generating the Cs pseudopotential. > when I run the ld1.x on my input file. I got an error message saying that i'm > using the wrong core. would you help me with extra information of where I can > find the help for how to choose the right core for some atoms such as in my > case it is Cs. > > Thank you very much, > > Tram Bui > > M.S. Materials Science & Engineering > trambui at u.boisestate.edu > > > > > -- > Tram Bui > > M.S. Materials Science & Engineering > trambui at u.boisestate.edu > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110421/b454c9a3/attachment.htm
