The ABINIT Users Mailing List ( CLOSED )

[Marc Torrent <marc.torrent@cea.fr>]

The density file created by Abinit at the end of a ground-state run 
(_DEN file) contains the "corrected" density (pseudized density + charge 
compensation density). This is not the "true" density but it has the 
right charge.
It is given on the "fine" grid (determined by pawecutdg keyword in the 
input file).
It is theoretically usuable by cut3d (the _DEN file contains the right 
sizes for the grid).

This is not the case for wave-function files (_WFK files). They contain 
the "pseudized" wave functions and some "on-site" data needed to rebuild 
the "true" wave functions. The WF are given on the "coarse" FFT grid 
(determined from ecut keyword in the input file).
But cut3d has not been adapted to use these "on-site" data.

Pascal,
Are you using a _DEN file ?
How does you GS calculation converge ?

Marc Torrent

Xavier Gonze a écrit :
> Dear Pascal,
>
> Maybe your question needs an answer from the PAW developers :
> is cut3d really able to do something correct with the PAW data at present ?
> Looking in the release notes, this ability has not been announced ...
> Also, there is nothing modified in wffile.F90 to deal with PAW 
> wavefunctions.
> So, likely the charge density from cut3d does not include the PAW 
> augmentation charges...
>
> Xavier