The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Kristopher,

Kristopher Andersen wrote:
> Does anybody know how to determine which G-vector corresponds to which
> coefficient of the wavefunction (or the density or potential)? The
> abinis_help file provides information on how to obtain the expansion
> coeficients, but to know the value of the wavefunction at a particular
> point in space one would also need to know the G-vector corresponding
> to each coefficient. Is this information contained in one of the
> output files?

In v4.0.2, the wavefunction file contains also the G vectors coordinates.
This was not the case in previous versions.
The abinis_help file has been modified accordingly.
So, please switch from v3.4 or v3.3 to v4.0.2 .

Good continuation,
Xavier