[Wien] (no subject)

[Torsten Andersen]

Dear Ms. Wurmehl,

use a recent version of Wien2k, with the new mixer. If you use an older 
version, the mixing factor is too big - reduce it to 0.01. Also be sure 
to include the spin-orbit calculation in the SCF from the beginning, and 
have a wide enough energy window for lapwso (-10 to 2.5 should work in 
many cases).

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. 

Yeah, you probably have to start from a clean init_lapw ; initso_lapw...

Best regards,
Torsten Andersen.


> 
> thanks and  best regards
> 
> S. Wurmehl and F. Emmerling
> 
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/