<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Dear Prof. Blaha</span></div><div><span>Thank you very much for replay. <br></span></div><div><span>As I understand from UG (page 68 ) in the last step of Self-consistent calculation for </span>full hybrids<br><span>we should use -hf and -eece together i.e run(sp)_ lapw -hf -eece ...<br> Is it right? </span></div><div><span>Best Regards</span></div><div><span>Ali</span></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Peter Blaha <pblaha@theochem.tuwien.ac.at><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Sunday, August 12, 2012 7:26 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] -eece and -hf switch for hybrid functionals<br> </font> </div> <br>
No, full hybrids are not supported in w2web. You have to use the command line and<br>follow the procedures indicated in the UG.<br><br>Am 12.08.2012 15:52, schrieb ali ghafari:<br>> Dear Prof. Blaha and users<br>><br>> In the page 68 of UG, it has mentioned that for using hybrid functionals such as B3LYP we should use<br>> -hf switch while at the w2web only -eece is possible. Could you please tell me when we select -eece switch<br>> it automatically add -hf switch? or we should only use -hf at the terminal?<br>><br>> Best Regards<br>> Ali<br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>><br><br>-- <br>-----------------------------------------<br>Peter Blaha<br>Inst.
Materials Chemistry, TU Vienna<br>Getreidemarkt 9, A-1060 Vienna, Austria<br>Tel: +43-1-5880115671<br>Fax: +43-1-5880115698<br>email: <a ymailto="mailto:pblaha@theochem.tuwien.ac.at" href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a><br>-----------------------------------------<br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br><br> </div> </div> </div></body></html>