The ABINIT Users Mailing List ( CLOSED )

[Kristopher Andersen <andersen@yclept.ucdavis.edu>]

On Sun, 22 Jun 2003, Geneste Gregory wrote:
> Probably your problem comes from the fact that, if the wave function
> you are testing is calculated at the Gamma point and some other
> special points, the time-reversal symmetry is used in the code to
> get a faster calculation, and you only find half of the coefficients
> in the _WFK file.

This was certainly the problem. I was checking the normalization at
the gamma point, so roughly half of my wavefunction coefficients were
related by symmetry and missing from _WFK. When I set istwfk = 1, I got
1.0 for every state as expected. (Thanks to Fotios Nastos, who also
pointed this out.)

It's probably of general interest to anybody who wants to use the
wavefunction from ABINIT to either set istwfk = 1 or be careful
reconstructing the coefficients. The latter would probably require
quite a bit of searching through the G-vector list (kg) to find the
index corresponding to -G. Does anybody have any code to share that
does this? (It never hurts to ask.. :)

-- 
Kristopher Andersen               http://yclept.ucdavis.edu/~andersen
Department of Physics                    andersen@physics.ucdavis.edu
University of California at Davis                   +1 (530) 752-0446