[Wien] Reg. Performing GW Calculations using Wien2k

[Peter Blaha]

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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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