[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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