[Wien] nnn error in lapw1

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Tue Oct 5 16:41:56 CEST 2004


> The struct file actually used is attached as a ZIP file.
> 
> The "'NN' - nnn too small"  problem does not occur for smaller struct files
> (eg only two inequivalent atoms).

I could verify your problem. Big surprise that nobody else experienced this
before. 
Anyway, simply increase NNN to 10000 in SRC_lapw1/nn.f, recompile
(either using siteconfig) or make/make complex and    cp lapw1/c ..

I'll update the source with the next release.

Regards
                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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