[Pw_forum] Starting charge for hydrogen using different PP

2012-03-22 Thread 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:

[Pw_forum] Starting charge for hydrogen using different PP

2012-03-22 Thread Axel Kohlmeyer
On Thu, Mar 22, 2012 at 10:23 AM, PJ Ren 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 hyd

[Pw_forum] Starting charge for hydrogen using different PP

2012-03-20 Thread PJ Ren
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 charge1.80759 H.pz-rrkjus.UPF : starting charge1.81576 H.pb