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 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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Peter Blaha
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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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