The ABINIT Users Mailing List ( CLOSED )

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

What is the version number of your Abinit release ?
Is it the same as Nuno's ?

uspp2abinit.dat is not documented (but it will be soon).
Marc



Ian D. Gay a écrit :
> 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