Hi,
The GAP2 code is distributed by Hong Jiang. He has a very nice web-site
with lots of details and tutorials.
It is free of charge, and can work with spin-orbit.
It's main limitation is speed, i.e. the highly accurate GW calculations
are very expensive and require massive parallelization on hundreds of cores.
Check out:
http://www.chem.pku.edu.cn/jianghgroup/codes/gap2.html
Am 23.09.2019 um 18:28 schrieb Eesha Andharia:
Hi,
I, Eesha, am pursuing Phd AT university of Arkansas. I have some
experience with GW calculations using Berkeley-GW code. However, it has
limitations and also, I want to use a more accurate full-potential code
Wien2k.
I have the following questions related to GW on WIen2k.
1) I know that FHI-Gap is interfaced with WIen2k. Does it mean that it
was compiled with Wien2k package directly? If not, is it free of cost?
2)If it is already compiled, where can I find a detailed tutorial or
example of GW calculations using Wien2k?
3) Does it compute GW calculations on fully-relativistic systems
(includes the effect of Spin-Orbit-Coupling)?
Please guide me to go ahead with this.
Awaiting your reply.
Yours sincerely,
Eesha
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