[Wien] convergence problem

Thomas.Block at hgst.com Thomas.Block at hgst.com
Tue Jan 20 03:42:46 CET 2004


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040120/47ff3f80/attachment.html


More information about the Wien mailing list