On Thu, Mar 22, 2012 at 10:23 AM, PJ Ren <renpj at dicp.ac.cn> wrote: > Could anyone tell me whether these PPs of Hydrogen is right or wrong?
the value of the starting charge has no relation to the correctness of the potential. axel. > > On 03/20/2012 11:40 PM, PJ Ren wrote: >> Dear all, >> >> I have tested some hydrogen PP by calculating the hydrogen molecule. I >> found that for some PPs the starting charge was not very close to two as >> I respected. The results: >> H.pbe-rrkjus.UPF : ? ? ? ? ?starting charge ? ?1.80759 >> H.pz-rrkjus.UPF : ? ? ? ? ? ? starting charge ? ?1.81576 >> H.pbe-tm-gipaw.UPF: ? ? starting charge ? ?0.20000 >> But all the case were renormalised to 2.00000. I don't know whether it >> is right or wrong. >> >> The last PP was copy from GIPAW example. >> >> Thanks. >> >> PJ Ren >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohlmey at gmail.com ?http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
