[Wien] convergence problem

[Torsten Andersen]

Dear Dr. Block,

if it is magnetic, include a magnetization direction and spin-orbit 
interaction.

You can also increase Gmax or the number of k-points.

However, it is difficult to give you an educated guess without seeing 
your struct file...

Best regards,
Torsten Andersen.

Thomas.Block at hgst.com wrote:
> 
> Dear Wien-users,
> 
> I want to calculate the bandstructure of a primitive cubic alloy, but 
> it's not converging (oscillating).
> 
> I got some ideas from the UG and the mail-list archive:
> 
> 1.  smaller broyden factor
> 2.  increase RKmax
> 
> Do you have other suggestions ?
> 
> Thanks
> Thomas
> 
> Dr. Thomas Block
> Hitachi Global Storage Technologies
> San Jose Research Center  K68A/C3-430
> 650 Harry Rd, San Jose CA 95120
> phone:  1 408 323 7394 fax: 1 408 323 7010

-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/