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 <+39%200432%20558216>, fax +39-0432-558222 > <+39%200432%20558222> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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