[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
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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