How to read the KSS file

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zchen
Posts: 41
Joined: Thu Apr 01, 2010 2:23 pm

How to read the KSS file

Post by zchen » Mon Jun 20, 2011 8:43 pm

Hi, all
After running ABINIT I obtain the KSS file. How does yambo read this KSS file? I want to extract the wavefunction
from KSS file for each energy level. Which file (subroutine) in the yambo package reads the input data?
When I finish the GW calculation how the yambo output the wavefunction? Can I also extract the wave function of GW results for each GW energy level.

Zhifan Chen
Clark Atlanta University
USA

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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: How to read the KSS file

Post by Daniele Varsano » Mon Jun 20, 2011 9:22 pm

Dear Zhifan,
the KSS file are converted in yambo database using the a2y (abinit2yambo) interface.
Compile it typing make interfaces. You can find here the documentation for this interface.
When I finish the GW calculation how the yambo output the wavefunction? Can I also extract the wave function of GW results for each GW energy level.
Yambo calculate GW quasi particle energies using the GoWo approximation, so you do not have access to the GW wavefunction.
In order to have GW wavefunctions you need to solve the quasiparticle equation self-consistently, which is a much heavier task.
Even if Yambo can do that, unfortunately this part is not yet is the present GPL version. Hopefully it will be released soon.

Cheers,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

zchen
Posts: 41
Joined: Thu Apr 01, 2010 2:23 pm

Re: How to read the KSS file

Post by zchen » Tue Jun 21, 2011 2:39 pm

Dr. Varsano:
Thank you very much. I will study the interfaces/a2y/a2y_wf.F . This file should read the KSS file.

Zhifan Chen
Clark Atlanta University
USA

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