[Pw_forum] smearing at zero K

Jiri Houska jiri.houska at polymtl.ca
Tue Dec 2 04:54:55 CET 2008


Hello,
a simple question, but I want to be sure about that: when running a wavefunction
optimization for a metal at zero K, should the result be the same with (1)
occupations smearing & practically-zero degauss and with (2) occupations fixed?

(I understand that using of smearing improves speed of the convergence, but that
is not the question.)

Thanks,
Jiri Houska
Ecole Polytechnique de Montreal





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