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03.03.2012 13:07, Zahia Aboub ?:
> I use 40 atoms the LAPW2C not finished (he running 3 day )
Laurence is right that you use the system without symmetries that are
present there, though, maybe, you want just that case.
Nevertheless, I tested both cases (yours and that of Laurence). Your
stru
05.03.2012 13:11, Lyudmila Dobysheva ?:
> Your structure file takes 16 minutes for 1 k-point with normal usual
> settings, and the second takes 2 minutes.m.
A correction: I mean here one iteration!
Sorry for inaccuracy of the term.
Best wishes
Lyudmila Dobysheva
--
Does LAPW method always underestimate the chemical bonding? For example,
Fe2+ and Fe3+ have the same charge around them.
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Charge can be estimated using (as a conventional measure) the Bader
volume around an atom, for instance by using the aim command in
Wien2k.
However, this is not the same as "Fe2+" which has a strict meaning
that the iron atom is in a 2+ valence state. This is not the same (but
alas often confused
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