st
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Subject: mbjgga and mbjlda
Dear
WIEN2k users
what is the difference between the MBJGGA and MBJLDA approximation ?
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>1. For XANES: If my structure file contains atoms with
> multicplicity > 1 (in my case, 3), then after making the supercell
> (1x1x2), if I remove one 1s electron from Fe1, it actually creating 3
> core-holes instead of 1 (inside the supercell). So How should I create
> the case.st
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