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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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