[Pw_forum] valence configuration of Co psp

[毛飞]

Thank you for you instructions, Marton, I have got the corret Co psp for the valence configuration.
Regards.
Evan

在2017-08-02，Marton <vormar at gmail.com> 写道:
-----原始邮件-----
发件人: Marton <vormar at gmail.com>
发送时间: 2017年8月2日 星期三
收件人: PWSCF Forum <pw_forum at pwscf.org>
主题: Re: [Pw_forum] valence configuration of Co psp

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





_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum


_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum






--
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








_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum






-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170802/10006d3a/attachment.html>