Could anyone tell me whether these PPs of Hydrogen is right or wrong?
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 >
