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
How to read the KSS file
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, Daniele Varsano
- Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: How to read the KSS file
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.
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
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.
Yambo calculate GW quasi particle energies using the GoWo approximation, so you do not have access to the GW wavefunction.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.
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/
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/
-
- Posts: 41
- Joined: Thu Apr 01, 2010 2:23 pm
Re: How to read the KSS file
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
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