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[Edouard Duriau <edouard.duriau@gmail.com>]

Dear Dr. Hamann,


I have found your different article on GW corrections in the framework of the Wannier orbitals and that is precisely what I was looking for.
Thank you very much for your help! Your articles will definitely help me quite a lot!

Just another question: is it possible to run tests/wannier90/Input/t03.in & t03o_DS7_w90.win using abinit 5.3.X instead of 5.7.4?
I couldn't find a compiled version for my machine (Linux/Intel x86) and since I am new to Linux (and I have no FORTRAN compiler), I was wondering is there was a way to find it compiled or to find a way to make it myself.

Ed

On Mon, Jun 1, 2009 at 7:51 PM, D. R. Hamann <drhamann@mat-simresearch.com> wrote:

Dear Edouard,

The best approach to this is to calculate the GW band structure on a uniform grid and use maximally localized Wannier functions to produce an accurate interpolated band structure.  This requires setting the input variable prtwant=3, as well as several other steps.  See the following (in version 5.7.4):

    The wannier90 tutorial (and the key references cited there)
    tests/wannier90/Input/t03.in & t03o_DS7_w90.win
    R. Shaltaf et al., Phys. Rev. B 79, 195101 (2009) and D. R. Hamann and D. Vanderbilt, Phys. Rev. B 79, 045109 (2009).

Depending on the system you are treating, it may take some experimentation to find the best choice of Wannier functions, energy windows, etc. to get the results you  want.

Good luck.

Don Hamann

Edouard Duriau wrote:

Hello all!

I would like to know if it is possible to run a simulation that calculates GW corrections for the whole band structure.
Is there a specific command I didn't find or do I have to do it another way?

Thanks a lot upfront!

Edouard Duriau

-- 
D. R. Hamann
Mat-Sim Research LLC    | Department of Physics
P.O. Box 742            |  and Astronomy
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phone: 908-370-8079     | 732-445-5500, x4381

email: drhamann@mat-simresearch.com