[Wien] Negative fermi energy

[Peter Blaha]

> As for the WARNING in total energy, I don't understand either what provokes this warning.  I've seen it often in calculations that I think are perfectly OK.  I wouldn't worry about them too much.

This WARNING should allert you, that the calculation was not done as you
expected. In this case, RKmax was automatically reduced due to the NMATMAX
limit, as you explained perfectly well, thus the calculation was NOT done
with the parameters you specified in the in1 file and you get a warning.


                                      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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