A general comment: you may want to use the onsite exact-exchange instead of LDA/GGA+U. It is less sensitive to the precise environment. However, in my experience this (and LDA/GGA+U) is better just of d-orbitals, and less effective for O p levels.<br>
<br><div class="gmail_quote">On Tue, Jun 26, 2012 at 10:47 AM, Shamik Chakrabarti <span dir="ltr"><<a href="mailto:shamikiitkgp@gmail.com" target="_blank">shamikiitkgp@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
Dear Haranath Ghosh,
<div><br>
</div>
<div> 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</div>
<div><br>
</div>
<div>with regards, <br>
<br>
<div class="gmail_quote">On Tue, Jun 26, 2012 at 6:48 PM, Haranath Ghosh <span dir="ltr">
<<a href="mailto:ghoshharanath@yahoo.com" target="_blank">ghoshharanath@yahoo.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<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><<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>></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 <<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>><br>
Subject: Re: [Wien] A basic question about GGA+U approach<br>
To: "A Mailing list for WIEN2k users" <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
Date: Tuesday, June 26, 2012, 6:37 PM
<div>
<div><br>
<br>
<div>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>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" rel="nofollow" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote 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 style="PADDING-LEFT:1ex;MARGIN:0px 0px 0px 0.8ex;BORDER-LEFT:#ccc 1px solid">
<div>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><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><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>
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</blockquote>
<br>
-- <br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
Getreidemarkt 9<br>
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Austria<br>
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<br>
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</blockquote>
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<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>
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</font></span></blockquote><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
<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>
</font></span></div>
</div>
</blockquote></div><br><br clear="all"><div><br></div>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi<br>