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
