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 > 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120812/9f79c6a9/attachment.htm>