[DFTB-Plus-User] Bulk/slab Fe optimization problems using pbc-0-3 or trans3d-0-1 parameters

[Bálint Aradi]

Dear Branislav,

On 01.02.23 02:34, Branislav Milovanović wrote:
>  >Actually, I'd advise to set both, ShellResolvedScc as well as
>  >ShellResolvedSpin to "Yes".
> 
> I get a parser error when I try this. In most recent manual on page 41 
> it says:
> ,,When ShellResolvedSCC = No, an extra keyword in this block controls 
> whether the spin constants
> are resolved by shell or are identical for all shells: 
> ShellResolvedSpin, defaulting to the same value
> as ShellResolvedSCC.''
>    And now I'm confused.

That is a mistake on my part. If you set ShellResolvedScc = Yes, then 
the ShellResolvedSpin is indeed not parsed any more (but DFTB+ will 
automatically use shell resolved spins). So, in that case, you don't 
have to specify it. Sorry, for the confusion caused.

Best regards,

Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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