[Wien] -eece and -hf switch for hybrid functionals

[Peter Blaha]

No. Where do you read this ????

-eece  is "exact exchange correlated electrons", and is a local version of HF for one type
        of localized electrons (3d or f4). It is similar to LDA+U and very cheap.
-hf    is full Hartree-Fock, applicable to all kind of systems. But it is very expensive
        (and expensive does not mean it is "better" than plain GGA in many cases). If you
        don't know why you want to use it, don't use it.

Am 12.08.2012 23:20, schrieb ali ghafari:
> Dear Prof. Blaha
> Thank you very much for replay.
> As I understand from UG (page 68 ) in the last step of Self-consistent calculation for full hybrids
> we should use -hf and -eece together i.e run(sp)_ lapw -hf -eece ...
>   Is it right?
> Best Regards
> Ali
>
> ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------
> *From:* Peter Blaha <pblaha at theochem.tuwien.ac.at>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Sunday, August 12, 2012 7:26 PM
> *Subject:* Re: [Wien] -eece and -hf switch for hybrid functionals
>
> No, full hybrids are not supported in w2web. You have to use the command line and
> follow the procedures indicated in the UG.
>
> Am 12.08.2012 15:52, schrieb ali ghafari:
>  > Dear Prof. Blaha and users
>  >
>  > In the page 68 of UG, it has mentioned that for using hybrid functionals such as B3LYP we should use
>  > -hf switch while at the w2web only -eece is possible. Could you please tell me when we select -eece switch
>  > it automatically add -hf switch? or we should only use -hf at the terminal?
>  >
>  > Best Regards
>  > Ali
>  >
>  >
>  > _______________________________________________
>  > Wien mailing list
>  > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
>  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>  >
>
> --
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>
> -----------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------