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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 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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