[Pw_forum] valence configuration of Co psp

[Paolo Giannozzi]

The valence configuration was not specified in the original file, so it is
absent (or just guessed) in the converted UPF file. You should look for the
original generation files, or generation info, of FHI pseudopotentials, if
available.

Paolo

On Sat, Jul 29, 2017 at 1:33 PM, 毛飞 <200921220018 at mail.bnu.edu.cn> wrote:

> Dear Jia Chen,
>
> Thank you for your kind reply, but in my calculations, the valence
> configuration of Co psp is important.
>
> Best.
>
> Evan
>
> USC, China
>
>
>
>
> 在2017-07-29，Jia Chen <jiachenchem at gmail.com> 写道:
>
> -----原始邮件-----
> *发件人:* Jia Chen <jiachenchem at gmail.com>
> *发送时间:* 2017年7月29日 星期六
> *收件人:* PWSCF Forum <pw_forum at pwscf.org>
> *主题:* Re: [Pw_forum] valence configuration of Co psp
>
> Hi Evan,
> valence configuration doesn't really matter after the pseudo potential was
> generated. I think in this case. It simply means we don't know how this one
> was made.
>
>
>
> On Jul 27, 2017, at 9:01 PM, 毛飞 <200921220018 at mail.bnu.edu.cn> wrote:
>
> Dear Users,
>
>
>
> What is the valence configuration for the Co.pbe-mt_fhi.UPF (downloaded
> from http://www.quantum-espresso.org/wp-content/uploads/upf_
> files/Co.pbe-mt_fhi.UPF). From the calculation, I know the total valence
> electrons is 9, but I am not sure whether the valence configure is 3d74s2
> by convention. The valence configuration displayed in the upf file is
> obviously wrong.
>
>
>
> Is there any method to identify the valence configuration of the
> pseudopotential from the upf files.
>
>
>
> Best wishes.
>
> Evan
>
> USC, China
>
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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