| Re: How can we determine fermi level from HS.out and PAO/VPS information ( No.1 )|
- Date: 2021/12/14 11:55
- Name: Naoya Yamaguchi
1. The variable `Spe_Core_Charge` stores information of the effective nuclear charge the valence electrons experience in each atom.
2. In OpenMX, `Spe_Core_Charge` comes from information of the VPS, not the PAO. For the Si case, it is https://t-ozaki.issp.u-tokyo.ac.jp/vps_pao2019/Si/Si_PBE19.vps , and `ve`, `dum0` and `te` are 4.0, 14.0 and 14.0. For the PAO of Si, I don't know why.
>I want to calculate the DOS from HS.out, but I don't know how many electrons should be filled after diagonalization.
`Spe_Core_Charge` is not stored in scfout files. You should use `Valence_Electrons` defined in `read_scfout.c`. All the names of variables stored by scfout files and the explanations of the variables are written in `read_scfout.h`.