[CP2K:1273] ROKS error
teodor... at gmail.com
Tue Aug 5 15:21:16 CEST 2008
Just a correction to my last message:
Matt is definitely correct!.. OT and ROKS work together ONLY if you
add the flag ROTATION at the OT section.
On 5 Aug 2008, at 14:30, Teodoro Laino wrote:
> Dear Eileen,
> ROSK = restricted open Kohn-Sham calculation
> LSD = UKS = unrestricted open Kohn-Sham calculation
> Not all methods support all keywords. In your case you use OT, and
> OT and ROKS do not work together.
> Yours is the option to go for LSD or to go for non-OT SCF.
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