The ABINIT Users Mailing List ( CLOSED )

["Ian D. Gay" <gay@sfu.ca>]

Thanks for the advice. Is usp2abinit.dat documented anywhere?

Actually it looks like the problem is somewhere in abinit. The '-1' type 
paw files are read successfully by Nuno's recently-released windows 
builds. The problem occurs for me only on Linux, both with the 
distributed binary, any with my own builds. Not a compiler bug, since 
it occurs with all of g95, gfortran and ifort. Maybe an uninitialized 
variable somewhere? I've dug a bit, but haven't found anything yet.

Ian



On Mon, Nov 06, 2006 at 12:17:12PM +0100, Marc Torrent wrote:
> 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 ?crit :
> >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
> >