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- From: gay@sfu.ca
- To: forum@abinit.org
- Subject: Problem using usp2abinit
- Date: Wed, 1 Nov 2006 20:58:21 +0100
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
- Problem using usp2abinit, gay, 11/01/2006
- Re: [abinit-forum] Problem using usp2abinit, Marc Torrent, 11/06/2006
- Re: [abinit-forum] Problem using usp2abinit, Ian D. Gay, 11/06/2006
- Re: [abinit-forum] Problem using usp2abinit, Marc Torrent, 11/07/2006
- Re: [abinit-forum] Problem using usp2abinit, Ian D. Gay, 11/08/2006
- Re: [abinit-forum] Problem using usp2abinit, Marc Torrent, 11/08/2006
- Re: [abinit-forum] Problem using usp2abinit, Ian D. Gay, 11/08/2006
- Re: [abinit-forum] Problem using usp2abinit, Marc Torrent, 11/07/2006
- Re: [abinit-forum] Problem using usp2abinit, Ian D. Gay, 11/06/2006
- Re: [abinit-forum] Problem using usp2abinit, Marc Torrent, 11/06/2006
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