[Wien] Port option of mini

[L. D. Marks]

A general comment about minimizations. It is somewhat important to ensure
that the charges are well converged (grep -e :DIS case.scf), and not
oscillating; the charge convergence effects the energy convergence. If it
is not, particularly when the forces are small it is possible to get
forces and energies which are inconsistent with each other, which the
minimizer does not know about and cannot handle (it is not that smart).

On Wed, 11 Aug 2004, Michael Gurnett wrote:

> I have included the case.outputM file (I was lazy so it really was called
> case). The force tolerance is set to 1. The calculations are using 12
> k-points for this system and the Rmt are 2.25 for both the Ge and Li atoms.
>
> Hope you can help
>
> Michael
>

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Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
mailto:L-marks at northwestern.edu
http://www.numis.northwestern.edu
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