[Pw_forum] valence configuration of Co psp
200921220018 at mail.bnu.edu.cn
Sat Jul 29 13:33:46 CEST 2017
Dear Jia Chen,
Thank you for your kind reply, but in my calculations, the valence configuration of Co psp is important.
在2017-07-29，Jia Chen <jiachenchem at gmail.com> 写道:
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
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:
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.
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