On Tue, Apr 23, 2013 at 10:36 AM, Suza W <suza.rri at gmail.com> wrote: > Hi Robert Hembree, > > Thank you very much for your kind reply. > Unfortunately, none of the pseudopotentials that you mentioned will meet my > need. > I need a pseudopotential file with Z-valence 20 when the files you > mentioned do have only 10 electrons in valence. > Probably, someone from the group (PSLibrary) of Andrea Dal Corso can help > me out. I would prefer PAW or USPP but if anyone > of you has NORM-CONSERVING one, kindly do share.
generating (and testing!) can be a tedious (and often thankless) task. if you need a custom pseudopotential, you have two options: 1.) learn how to create and test(!) it yourself. that may take some effort, but has the immense bonus that you will learn a *lot* about plane wave pseudopotential calculations that may be a huge benefit for the future (and it'll be less of a hassle to create the next pseudopotential you need. 2.) make somebody an offer that makes it worth investing the effort. axel. > > > Ciao, > Suza > > On Tue, Apr 23, 2013 at 9:56 AM, Robert Hembree > <hembreerofphysics at gmail.com> wrote: >> >> Hi Suza, >> >> Are you aware of the quantum espresso Pseudo potential library? >> >> I suspect that the Ba.pbe-nsp-van.UPF pseudopotenial file will meet your >> needs. >> >> >> >> >> http://www.quantum-espresso.org/?page_id=887&el_id=56&unp_id=&fun_id=12&colum_k=&origin_id= >> >> >> >> I hope this helps >> >> >> >> Robert Hembree > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
