[Pw_forum] optimizing pw input parameters

Hande Ustunel hande at newton.physics.metu.edu.tr
Mon Dec 24 12:21:31 CET 2007

> doesn't converg , I don't know the steps in order that the parameters
> should be optimized. I don't know the mixing beta should be optimized or

Depends on what you mean by "doesn't converge". If your individual total
energy steps are fluctuating, tweaking the mxing_beta parameter might
help. If the indiviual calculations you do converge all right for a given
set of parameters you don't have to change mixing_beta.

I believe it might be beneficial for you if you learnt a little more about
the theory that goes into DFT calculations. I recommend, for example, the
book by Richard Martin or several review papers available on the arxiv and
elsewhere on the web. Meanings of some of the parameters might become more
transparent to you.


Hande Ustunel
Department of Physics
Office 439
Middle East Technical University
Ankara 06531, Turkey
Tel : +90 312 210 3264

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