[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 <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
>
>
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-- 
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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
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