[Wien] Plane waves exhausted error

[L. D. Marks]

Thanks. The problem was a conversion code I used which printed 1/3 as
0.3333 which was not accurate enough for cif2struct to realise that this
was 1/3.

On Wed, 30 Jun 2004, Peter Blaha wrote:

> > In uplapw1.error
> >  'LOPW' - Plane waves exhausted
> >
> > Any suggestions?
>
> It tries to attach a PW (with certain K to an LO basis function and checks
> if this is than orthogonal to previous LOs.
>
> As far as I have experience, this happens when you have an error in case.struct
> and one atom is specified twice (because this leads obviously to two
> linear dependend basis functions).
>
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
>
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-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
mailto:L-marks at northwestern.edu
http://www.numis.northwestern.edu
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