[Pw_forum] valence configuration of Co psp

[Marton]

Hi Evan,

You can find FHI pseudos here:

http://www.abinit.org/downloads/psp-links/psp-links/gga_fhi

and although there is a warning that the ini files may not correspond to
the ones that were used to generate the downloadable pseudos, I think it is
safe to say that this was indeed 3d7 4s2:

ftp://ftp.abinit.org/pub/abinitio/Psps/GGA_FHI/27-Co.GGA.ini

HTH,
Marton

--
Materials Science Division
Argonne National Laboratory


On Sat, Jul 29, 2017 at 12:35 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
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