[Wien] Reg. Performing GW Calculations using Wien2k

[tran at theochem.tuwien.ac.at]

The website that I mentioned is for the old code. For the new code it is here:
http://www.chem.pku.edu.cn/jianghgroup/codes/gap2.html


On Monday 2019-09-23 18:45, tran at theochem.tuwien.ac.at wrote:

>Date: Mon, 23 Sep 2019 18:45:58
>From: tran at theochem.tuwien.ac.at
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] Reg. Performing GW Calculations using Wien2k
>
> Hi,
>
> There is FHI-gap which is interfaced with WIEN2k, but has to be
> downloaded separately. Some informations are here
> http://www.chem.pku.edu.cn/jianghgroup/codes/fhi-gap.html
>
> A recent paper is
> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.115203
>
> FT
>
> On Monday 2019-09-23 18:28, Eesha Andharia wrote:
>
>> Date: Mon, 23 Sep 2019 18:28:38
>> From: Eesha Andharia <esandhar at email.uark.edu>
>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>> To: wien at zeus.theochem.tuwien.ac.at, rolask at ihpc.a-star.edu.sg
>> Subject: [Wien] Reg. Performing GW Calculations using Wien2k
>> 
>> 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
>> 
>> 
>> 
>