<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Dear experienced Users and developer Wien2k,</DIV>
<DIV> </DIV>
<DIV> Is it possible to use U value for Oxygens with l=1 orbitals. I always get error. Thanks for your response.</DIV>
<DIV> </DIV>
<DIV>with best regards, Haranath Ghosh<BR><BR>--- On <B>Tue, 6/26/12, shamik chakrabarti <I><shamikphy@gmail.com></I></B> wrote:<BR></DIV>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: rgb(16,16,255) 2px solid"><BR>From: shamik chakrabarti <shamikphy@gmail.com><BR>Subject: Re: [Wien] A basic question about GGA+U approach<BR>To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><BR>Date: Tuesday, June 26, 2012, 6:37 PM<BR><BR>
<DIV id=yiv464526313>Dear Prof. Peter Blaha,
<DIV><BR></DIV>
<DIV> Thank you very much for your reply. I got my answer.</DIV>
<DIV><BR></DIV>
<DIV>with best regards,<BR><BR>
<DIV class=yiv464526313gmail_quote>On Tue, Jun 26, 2012 at 11:19 AM, Peter Blaha <SPAN dir=ltr><<A href="http://us.mc1606.mail.yahoo.com/mc/compose?to=pblaha@theochem.tuwien.ac.at" target=_blank rel=nofollow ymailto="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</A>></SPAN> wrote:<BR>
<BLOCKQUOTE class=yiv464526313gmail_quote style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Yes, U depends on the type of atom, but of course also on the specific compound.<BR>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.<BR><BR>Am 26.06.2012 06:42, schrieb shamik chakrabarti:<BR>
<BLOCKQUOTE class=yiv464526313gmail_quote style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<DIV class=yiv464526313im>Dear wien2k users,<BR><BR> We generally choose the value of U by fitting it with<BR>experimental band gap or by calculating it through linear response<BR>method. Now my question is that whether U is element specific or depends<BR></DIV>on the composite in which the element reside? (*if I consider same
<DIV class=yiv464526313im><BR>magnetic configuration for all the composites I am referring here...as<BR></DIV>antiferromagntism do produce a band gap even without applying any U*)
<DIV class=yiv464526313im><BR><BR>To make it more clear, say for Fe d, I have seen in literature, people<BR>have used U=4.5 to 5 eV......in some of our calculation we have even<BR>used U=6 eV for Fe d to obtain better electronic structure having closer<BR>match with experimental observation. Hence it looks that U for Fe d<BR>orbital can have value ranging from 4.5-6 eV...& that mean U is not<BR>element specific rather it depends on the composite in which the element<BR>exist (I again want to insist that if I consider same magnetic<BR>configuration for all the composites). Am I right?<BR><BR>with regards,<BR><BR>--<BR>Shamik Chakrabarti<BR>Senior Research Fellow<BR>Dept. of Physics & Meteorology<BR>Material Processing & Solid State Ionics Lab<BR>IIT Kharagpur<BR>Kharagpur 721302<BR>INDIA<BR><BR><BR></DIV>______________________________<U></U>_________________<BR>Wien mailing list<BR><A
href="http://us.mc1606.mail.yahoo.com/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at" target=_blank rel=nofollow ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<U></U>at</A><BR><A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=_blank rel=nofollow>http://zeus.theochem.tuwien.<U></U>ac.at/mailman/listinfo/wien</A><BR><BR></BLOCKQUOTE><BR>-- <BR>Peter Blaha<BR>Inst.Materials Chemistry<BR>TU Vienna<BR>Getreidemarkt 9<BR>A-1060 Vienna<BR>Austria<BR>+43-1-5880115671<BR><BR><BR>______________________________<U></U>_________________<BR>Wien mailing list<BR><A href="http://us.mc1606.mail.yahoo.com/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at" target=_blank rel=nofollow ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<U></U>at</A><BR><A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=_blank
rel=nofollow>http://zeus.theochem.tuwien.<U></U>ac.at/mailman/listinfo/wien</A><BR></BLOCKQUOTE></DIV><BR><BR clear=all>
<DIV><BR></DIV>-- <BR>Shamik Chakrabarti<BR>Senior Research Fellow<BR>Dept. of Physics & Meteorology<BR>Material Processing & Solid State Ionics Lab<BR>IIT Kharagpur<BR>Kharagpur 721302<BR>INDIA<BR></DIV></DIV><BR>-----Inline Attachment Follows-----<BR><BR>
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