Thank you for you instructions, Marton, I have got the corret Co psp for the valence configuration. Regards. Evan
在2017-08-02，Marton <[email protected]> 写道: -----原始邮件----- 发件人: Marton <[email protected]> 发送时间: 2017年8月2日 星期三 收件人: PWSCF Forum <[email protected]> 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 <[email protected]> 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 <[email protected]> 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 <[email protected]> 写道: -----原始邮件----- 发件人: Jia Chen <[email protected]> 发送时间: 2017年7月29日 星期六 收件人: PWSCF Forum <[email protected]> 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 <[email protected]> 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 [email protected] http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] 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 [email protected] http://pwscf.org/mailman/listinfo/pw_forum
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