The ABINIT Users Mailing List ( CLOSED )

[gay@sfu.ca]

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