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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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