[Pw_forum] Starting charge for hydrogen using different PP

[PJ Ren]

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
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