The ABINIT Users Mailing List ( CLOSED )

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

It looks like you're getting a "numeric" shape function...
It's an hidden feature that you should'nt have to use.
Perhaps a bug...
You can impose the use of an "analytical" shape function by creating a 
file named "uspp2abinit.dat" with the following line in the directory 
used to generate the paw file:

SHAPENUM=0

It should create a paw file with the correct "2 0." line for the shape 
function.

Regards,

Marc Torrent
CEA-Bruyeres-le-Chatel - France


gay@sfu.ca a écrit :
> When I attempt to use a paw data file produced by usp2abinit, version
> 1.8.2, abinit gives the message
>
>  psp7in: ERROR -
>   Shape function is not zero at PAW radius !
>   Action: check your pseudopotential file.
>
> This happens both for the Ti file generated in paw tutorial 2, and also
> for others which I have attempted.
>
> Looking at the .paw file, I see the line 
> -1 0.                                   : shape_type(SIN),rshape
>
> and looking at the end of the file, I see that several ===== SHAPEF (l= ) 
> =====
> sections are present. The last number in each of these sections is about
> 1e-32. Is that what's supposed to be zero? Is this a rounding error
> problem?
>
> If I manually edit the .paw file to give it a shape_type of 2, then
> abinit runs successfully, and appears to give plausible results. This,
> however, seems like hacking about in the dark.
>
> Does anyone know what's going on?
>
> Ian