Dear Peter,
I apologize for late reply - I was travelling with a very limited access to
email ...
Thank you very much for your clarification. Yes, I understand now, I was
really mixing 2 different concepts - the spectrum quality (profile) and the
energy of the core levels. If I understand you
Dear Peter,
I apologize for late reply - I was travelling with a very limited access to
email ...
Thank you very much for your clarification. Yes, I understand now, I was
really mixing 2 different concepts - the spectrum quality (profile) and the
energy of the core levels. If I understand you
Dear Wien2k users and developers,
I am working with experimentalists and try to simulate the XES measured by
soft x-ray detector, coupled with electron microscope. So, the ionization
source in this setup is the electronic gun of the TEM. The test compound is
hexagonal layered BN, which was quite
Dear Wien2k users and developers,
I am working with experimentalists and try to simulate the XES measured by
soft x-ray detector, coupled with electron microscope. So, the ionization
source in this setup is the electronic gun of the TEM. The test compound is
hexagonal layered BN, which was quite
You are mixing 2 concepts:
a) Yes, the final state rule applies and thus for XES calculations you
should NOT use a core hole, but use the ground state DOS.
b) Strictly speaking, only E-tot is a valid quantity in DFT. In
particular, the eigenvalues are in principle NOT excitation energies.
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