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Using adpack to include core-level
Date: 2017/12/01 22:58
Name: Eike F. Schwier   <schwier@hiroshima-u.ac.jp>

Dear adpack-users,

I was trying to modify the Se.inp file to generate Se PAO and VPS that include the 3d core-level in order to analyze core-level shifts in my experiments. I tried to modify the input file and successfully get PAO and VPS files, however the binding energy of the Se 3d level is stuck around 30 eV instead of the ~53 eV found in experiment and all-electron calculation part of adpack. I tried to modify different parts of the inputfile to influence binding energy but it cannot be moved to higher binding energies. Does anybody have some experiences with core-levels and what knobs to tune in order to get correct binding energy?

best,
Eike
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Re: Using adpack to include core-level ( No.1 )
Date: 2018/03/05 14:01
Name: T. Ozaki

Hi,

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

Regards,

TO
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Re: Using adpack to include core-level ( No.2 )
Date: 2018/04/05 07:35
Name: Eike F. Schwier  <schwier@hiroshima-u.ac.jp>

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.

best regards,
Eike
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