[Wien] (no subject)

[L. D. Marks]

Which version of the mixer, old or new; the new one is better with
spinpolarized calculations.

On Thu, 14 Oct 2004, Sabine Wurmehl wrote:

> Dear wien2k-users,
>
> when i do a spinpolarised calculation for my magnetic system the scf stops after a few
> cycles with error in lapw1. It was made sure, the broyden mixing factor
>  is small (0.05), also changing to PRATTmixing did not solve the
> problem. EF should be also ok. A non spinpolarised calculation is
>  successful without any problems. Starting the non spinpolarised
> converged calculation again, with spinpolarisation switch does not
> help.
>
> thanks and  best regards
>
> S. Wurmehl and F. Emmerling
>
>
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> Wien at zeus.theochem.tuwien.ac.at
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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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