The ABINIT Users Mailing List ( CLOSED )

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

On Tue, Nov 07, 2006 at 01:40:12PM +0100, Marc Torrent wrote:

Sorry, I mixed up my windows abinis files, so previous information is 
incorrect. The one which works on windows is version 5.1.3.
Version 5.2.3 fails to read a numeric shape function on both windows 
and linux.

I tested with the same .paw file in both cases, so it's not a bug in 
the generation of the .paw file. It appears that a bug has been 
introduced in abinit 5.2.3 which leads to failure to read .paw files 
containing numeric shape functions.

Ian



> 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 ?crit :
> >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
> >>>