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
