Re: [Wien] Question about mBJ+eece
Dear prof. Peter Blaha Yes. What I encountered is the gap problem :) In my case only mBJ+SO+EECE reproduced the metal to insulator transition, while the other methods failed. However the energy gap is pretty large, against my expectation. That's why I suspect an overestimation of the correlation effects. I appreciate your useful advice, and will try [mBJ+SO+EECE]→[mBJ+SO]. Have a happy weekend.!♧ - Kyohoon ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Question about mBJ+eece
When you have a converged mBJ+EECE+SO calculation and you continue with this density a mBJ+SO only calculation, do you loose the gap ? Sometimes also with mBJ several solutions are possible and one has to start with the correct one (FeO, CoO) to get an insulator. Am 30.09.2016 um 10:57 schrieb Kyohn Ahn: Dear prof. Peter Blaha Unfortunately, my case is a 5d system ... I should consider my results carefully and try other methods. Thank you very much for your advice. It is really helpful for me :) - Kyohoon ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Question about mBJ+eece
Dear prof. Peter Blaha Unfortunately, my case is a 5d system ... I should consider my results carefully and try other methods. Thank you very much for your advice. It is really helpful for me :) - Kyohoon ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Question about mBJ+eece
It is usually quite reasonable to combine mBJ with EECE or U, in particular for 4f systems, if you are interested in the description of the band gap. The strong correlations within 4f are handled by U or EECE, because mBJ is too weak for 4f (maybe accounts for a U of 2 eV only), while all other valence electrons (5d or O-2p, ... ) can be handled decently by mBJ. On 09/30/2016 06:18 AM, Kyohn Ahn wrote: Dear WIEN2k users Can mBJ+eece show a reasonable result? i.e., Is there any possibility of overestimation on the strong correlation effects? Recently, I god some results of mBJ+SO & GGA+SO+eece & mBJ+SO+eece , but only mBJ+SO+eece showed an expected result. Thank you in advance for any helpful advice. Have a nice day.! - Kyohoon ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
