ABINIT Discussion Forums

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

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

Hi rangel
Thanks for your reply.
Cheers




Sheleon