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<p><span>> Could it mean that SG15 pseudopotentials are not suitable for the DFT+U calculations?</span><br>
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<p>Some pseudopotentials do not contain the information about atomic wavefunctions (and hence you get this error). If I am not wrong, this is the case for SG15 (for some old version).</p>
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<p>Greetings,</p>
<p>Iurii<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Matteo Cococcioni <matteo.cococcioni@unipv.it><br>
<b>Sent:</b> Friday, October 30, 2020 10:00:53 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] "wrong offset" error when using SG15 pseudo</font>
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<div>Dear Sergey,</div>
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<div>try to give a look inside your SG15 pseudopotential for Mn. For some reason the code does not find the d states it is expecting to use for the +U correction. If you do a calculation with dft_plus_u = .false. can you compute the projected density of states?
Do you get anything on the 3d states? If projwfc finds them then also pw should find the 3d states.</div>
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<div>Best,</div>
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<div>Matteo</div>
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<div dir="ltr" class="gmail_attr">Il giorno ven 30 ott 2020 alle ore 02:04 Sergey Lisenkov <<a href="mailto:proffess@yandex.ru">proffess@yandex.ru</a>> ha scritto:<br>
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<div>Hello all,</div>
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<div>I tried to use DFT+U with SG15 pseudopotentials (from SG15 library, 2020 version). First element in my structure is "Mn". I immediately got this error message:</div>
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<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine offset_atom_wfc (1):</div>
<div> wrong offset</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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<div>Looking at the archives for similar error message, I found that it is related that atomic element is not defined in "tabd.f90". But certainly Mn element is implemented.</div>
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<div>When I changed pseudopotentials to different one, no such message appears.</div>
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<div>Could it mean that SG15 pseudopotentials are not suitable for the DFT+U calculations?</div>
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<div>Thanks,</div>
<div> Sergey </div>
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<div>USF</div>
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<div>Matteo Cococcioni<br>
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<div>Department of Physics<br>
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University of Pavia<br>
Via Bassi 6, I-27100 Pavia, Italy<br>
tel +39-0382-987485<br>
<div>e-mail <a href="mailto:lucio.andreani@unipv.it" target="_blank">matteo.cococcioni@unipv.it</a></div>
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