| Re: Using adpack to include core-level ( No.1 )|
- Date: 2018/03/05 14:01
- Name: T. Ozaki
The input file for As can be a good starting point to generate PAO and VPS files
of Se, since for As the VPS and PAO are generated including 3d electrons.
Please take a look at http://www.jaist.ac.jp/~t-ozaki/vps_pao2013/As/index.html
| Re: Using adpack to include core-level ( No.2 )|
- Date: 2018/04/05 07:35
- Name: Eike F. Schwier <email@example.com>
- Dear Ozaki-sensei,
indeed I was able to use As as a basis and got better binding energies of ~ 50 eV. I am currently testing the response of the core-level to external pressure and structural relaxation and comparing the results with another all-electron DFT code. If the results are promising I will post my input file for other interested users.