[Wien] FHI-gap code

Gavin Abo gsabo at crimson.ua.edu
Wed Jun 14 04:36:13 CEST 2017


> I have 2 questions concerning the use of the FHI-gap code
>
> 1- How to determine the term of Hubbard using FHI-gap code.

Perhaps this is answered by part "A. Determination of U" under section 
"III. GW at LDA+U FOR LOCALIZED d STATES" in PRB vol. 82 045108 (2010) [ 
https://doi.org/10.1103/PhysRevB.82.045108 ]. Maybe reference [7] is 
also helpful as found in your previous post at:

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15600.html

> 2- how to lunch a GW and G0W0 calculation.

Launching of the calculations seems to be described under "Using 
FHI-gap" [ http://www.chem.pku.edu.cn/jianghgroup/codes/fhi-gap.html ], 
under "How to use the code?" [ 
http://www.chem.pku.edu.cn/jianghgroup/codes/GAP2.html ], or under "How 
to run the FHI-gap code?" [ 
http://susi.theochem.tuwien.ac.at/events/ws2015/Tran-talk_xc.pdf (slide 
38)].
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