[CP2K:1273] ROKS error

Teodoro Laino 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.

Teo

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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