[Pw_forum] Starting charge for hydrogen using different PP

PJ Ren renpj at dicp.ac.cn
Tue Mar 20 16:40:03 CET 2012


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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