[Wien] Exchange-correlation energy

Martin Gmitra martin.gmitra at gmail.com
Tue Nov 26 18:45:58 CET 2013


Dear Wien2k users,

Some time ago there was discussed topic about xc energy
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01719.html.
Since then Wien2k has KVC flag allowing to print :EXC contribution to
the total energy. Could you please navigate me how:

1. one gets separate exchange and correlation contributions?

2. to get the separate contributions orbital resolved for each atom in the cell?

3. to get the xc contributions in a particular region (say cylinder =
including part of interstitial and muffin-tins) of the cell?

I would like to do it for PBE (option 13).
Thanks in advance for help.
Martin Gmitra
Uni Regensburg


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