Eleni Chatzikyriakou

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Questions related from Eleni Chatzikyriakou

Partial waves and projector files in AtomPAW?

I am using AtomPAW (in abinit) to construct pseudopotentials for two elements. I have defined 7 valence orbitals + partial waves for each. The output files that I get for the partial waves and...

25 October 2017 1,563 1 View

Abinit/Quantum ESPRESSO: How to create a core-hole self-consistently?

I am trying to simulate a system with a core-hole using DFT. I am using ATOMPAW to create a pseudopotential that has core levels in the valence. The next step (as per the instructions) is to...

09 October 2017 1,894 0 View