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<p>Thank you. </p>
<p>I have checked set_hubbard_l.f90 and tabd.f90 files and found all rare-earth atoms are included.</p>
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<p>Jiajie</p>
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<div style="DIRECTION: ltr" id="divRpF212054"><font color="#000000" size="2" face="Tahoma"><b>From:</b> pw_forum-bounces@pwscf.org [pw_forum-bounces@pwscf.org] on behalf of Matteo Cococcioni [matteo@umn.edu]<br>
<b>Sent:</b> Monday, October 06, 2014 3:06 PM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> Re: [Pw_forum] LDA+U problem<br>
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<div>Hi,<br>
<br>
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probably Eu is not in the list of known atoms for the +U functional. Try to check inside set_hubbard_l and tabd routines.<br>
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Best,<br>
<br>
Matteo<br>
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<div class="gmail_extra"><br>
<div class="gmail_quote">On Mon, Oct 6, 2014 at 1:53 PM, Jiajie Zhu <span dir="ltr">
<<a href="mailto:Jiajie.Zhu@kaust.edu.sa" target="_blank">Jiajie.Zhu@kaust.edu.sa</a>></span> wrote:<br>
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Hello,<br>
<br>
I meet problems with error message "Error in routine offset_atom_wfc (48): wrong offset", when I try to do a LDA+U calculation. My system consists of W Se and Eu atoms and I apply U on Eu atom with following tags in &SYSTEM:<br>
<br>
lda_plus_u=.TURE.<br>
lda_plus_u_kind=0<br>
Hubbard_U(3) = 6.0 (Eu is the 3rd species)<br>
<br>
Anyone knows the solution?<br>
<br>
Thx<br>
<br>
Jiajie Zhu<br>
<br>
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