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How can we determine fermi level from HS.out and PAO/VPS information
Date: 2021/12/14 05:55
Name: PES217i

I want to calculate the DOS from HS.out, but I don't know how many electrons should be filled after diagonalization. (For simplicity, we consider no spin system)
I have read Band_DFT_Col.c and SetPara_DFT.c and wonder if Spe_Core_Charge is related.

Question:
1. What does Spe_Core_Charge mean?
2. For example, Si PAO (https://t-ozaki.issp.u-tokyo.ac.jp/vps_pao2019/Si/Si7.0.pao)
Spe_Core_Charge[spe] = ve + dum0 - te; -> 4.5 = 4.0 + 14 - 13.5
Why does non-integer number appear?
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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

Hi,

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`.

Regards,
Naoya Yamaguchi
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