[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.
-hfis 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 
> *To:* A Mailing list for WIEN2k users 
> *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
>  >
>  >
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>  > Wien mailing list
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> 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
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
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> 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
-

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

[Peter Blaha]

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
> 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
-

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

[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 
To: A Mailing list for WIEN2k users  
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
> 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
-
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] -eece and -hf switch for hybrid functionals

[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
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