Dear users,
i want to gengerate the wavefunctions and density files in the self-consistent GW calculation in order to see how the wavefuctions chagnes during the interion. i turn the parameter prtdos or prtwf on, however, only the wavefunctions of ground-state calcultion have been generated, no output for the GW run. So i wondering how to generate this two files in a appropriate way?
Thanks in advance.
Sheleon
How to generate the _WFK of _DOS files in GW run
Moderator: bguster
-
Zhang Xiaole
- Posts: 46
- Joined: Thu Sep 15, 2011 7:13 am
How to generate the _WFK of _DOS files in GW run
Phd student
Phys Department
Shanghai JiaoTong university, Shanghai, China
Phys Department
Shanghai JiaoTong university, Shanghai, China
Re: How to generate the _WFK of _DOS files in GW run
This is not yet possible.
Actually the GW part of the code is not connected to the _DOS or _WFK files.
This could be easily coded in the future, if required.
One way to see indirectly the wavefunction changes is to calculate the wannier functions.
These are a Fourier transform of the Bloch functions.
Wannier-post processing can be used with the GW part of ABINIT as well.
Best wishes,
Tonatiuh RANGEL
Actually the GW part of the code is not connected to the _DOS or _WFK files.
This could be easily coded in the future, if required.
One way to see indirectly the wavefunction changes is to calculate the wannier functions.
These are a Fourier transform of the Bloch functions.
Wannier-post processing can be used with the GW part of ABINIT as well.
Best wishes,
Tonatiuh RANGEL
Tonatiuh Rangel
-
Zhang Xiaole
- Posts: 46
- Joined: Thu Sep 15, 2011 7:13 am
Re: How to generate the _WFK of _DOS files in GW run
Hi rangel
Thanks for your reply.
Cheers
Sheleon
Thanks for your reply.
Cheers
Sheleon
Phd student
Phys Department
Shanghai JiaoTong university, Shanghai, China
Phys Department
Shanghai JiaoTong university, Shanghai, China