[Pw_forum] Starting charge for hydrogen using different PP

[Axel Kohlmeyer]

On Thu, Mar 22, 2012 at 10:23 AM, PJ Ren <renpj at dicp.ac.cn> 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 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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-- 
Dr. Axel Kohlmeyer
akohlmey at gmail.com  http://goo.gl/1wk0

College of Science and Technology
Temple University, Philadelphia PA, USA.