Dear Haranath Ghosh, Yes U can be used for p orbital of oxygen...but what value of U you are going to use that depends on the system and the problem you are studied.....& also what error you are getting??...that is not clear from your mail
with regards, On Tue, Jun 26, 2012 at 6:48 PM, Haranath Ghosh <ghoshharanath at yahoo.com>wrote: > Dear experienced Users and developer Wien2k, > > Is it possible to use U value for Oxygens with l=1 orbitals. I always get > error. Thanks for your response. > > with best regards, Haranath Ghosh > > --- On *Tue, 6/26/12, shamik chakrabarti <shamikphy at gmail.com>* wrote: > > > From: shamik chakrabarti <shamikphy at gmail.com> > Subject: Re: [Wien] A basic question about GGA+U approach > To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> > Date: Tuesday, June 26, 2012, 6:37 PM > > > Dear Prof. Peter Blaha, > > Thank you very much for your reply. I got my answer. > > with best regards, > > On Tue, Jun 26, 2012 at 11:19 AM, Peter Blaha < > pblaha at > theochem.tuwien.ac.at<http://us.mc1606.mail.yahoo.com/mc/compose?to=pblaha at > theochem.tuwien.ac.at> > > wrote: > > Yes, U depends on the type of atom, but of course also on the specific > compound. > For metallic Fe the U should be in the range of 0-2 eV at most, for some > insulating compound with very localized states, it may go up to even 4-6 > (maybe even 8) eV. > > Am 26.06.2012 06:42, schrieb shamik chakrabarti: > > Dear wien2k users, > > We generally choose the value of U by fitting it with > experimental band gap or by calculating it through linear response > method. Now my question is that whether U is element specific or depends > on the composite in which the element reside? (*if I consider same > > magnetic configuration for all the composites I am referring here...as > antiferromagntism do produce a band gap even without applying any U*) > > > To make it more clear, say for Fe d, I have seen in literature, people > have used U=4.5 to 5 eV......in some of our calculation we have even > used U=6 eV for Fe d to obtain better electronic structure having closer > match with experimental observation. Hence it looks that U for Fe d > orbital can have value ranging from 4.5-6 eV...& that mean U is not > element specific rather it depends on the composite in which the element > exist (I again want to insist that if I consider same magnetic > configuration for all the composites). Am I right? > > with regards, > > -- > Shamik Chakrabarti > Senior Research Fellow > Dept. of Physics & Meteorology > Material Processing & Solid State Ionics Lab > IIT Kharagpur > Kharagpur 721302 > INDIA > > > ______________________________**_________________ > Wien mailing list > Wien at > zeus.theochem.tuwien.ac.**at<http://us.mc1606.mail.yahoo.com/mc/compose?to=Wien > at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > > -- > Peter Blaha > Inst.Materials Chemistry > TU Vienna > Getreidemarkt 9 > A-1060 Vienna > Austria > +43-1-5880115671 > > > ______________________________**_________________ > Wien mailing list > Wien at > zeus.theochem.tuwien.ac.**at<http://us.mc1606.mail.yahoo.com/mc/compose?to=Wien > at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > > > > -- > Shamik Chakrabarti > Senior Research Fellow > Dept. of Physics & Meteorology > Material Processing & Solid State Ionics Lab > IIT Kharagpur > Kharagpur 721302 > INDIA > > -----Inline Attachment Follows----- > > > _______________________________________________ > Wien mailing list > Wien at > zeus.theochem.tuwien.ac.at<http://us.mc1606.mail.yahoo.com/mc/compose?to=Wien > at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120626/4e04d5b4/attachment.htm>