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<p>Dear Chris,</p>
<p><br>
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<p>Can you send the entire input and output files (via Google Drive)? <br>
</p>
<p><br>
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<p>Regards,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><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 Christoph Wolf <wolf.christoph@qns.science><br>
<b>Sent:</b> Wednesday, May 25, 2022 10:00:01 AM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> [QE-users] Hubbard+U+V and Error in routine offset_atom_wfc</font>
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<div dir="ltr">Dear all,
<div><br>
</div>
<div>I am running into some problem when using the same species twice in a calculation (eg. O1, O2 for two inequivalent oxygen atoms) and then applying "standard U" on both species, e.g.</div>
<div><br>
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<div>ATOMIC_POSITIONS (angstrom)<br>
V 0.0 0.0 0.0 <br>
O1 0.0 0.0 2.0 <br>
O2 0.0 0.0 -2.0 <br>
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<div>lda_plus_u = .true.<br>
lda_plus_u_kind = 2<br>
U_projection_type = 'ortho-atomic',<br clear="all">
<div>Hubbard_V(1,1,1)=1<br>
Hubbard_V(2,2,1)=2<br>
<br>
</div>
<div>will work, but adding </div>
<div><br>
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<div>Hubbard_V(3,3,1)=3<br>
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<div>will throw the "offset error"; </div>
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<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine offset_atom_wfc (2):<br>
wrong offset: your pseudopotential file for atomic species 3 likely does not contain the needed atomic wavefunctions<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
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<div>I guess that is because the offset is already set from the previous call to offset_atom which is checked at the end of that routine:</div>
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<div> IF ( ( is_hubbard(nt) .OR. is_hubbard_back(nt) ) .AND. offset(na) < 0 ) THEN<br>
CALL errore('offset_atom_wfc', 'wrong offset: your pseudopotential &<br>
&file for atomic species ' // s // new_line('a') // 'likely &<br>
&does not contain the needed atomic wavefunctions', l_back)<br>
ENDIF <br>
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<div><br>
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<div>Is there a way to safely detect if the wave-functions are present in the PP without running into this problem? </div>
<div><br>
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<div>Best,</div>
<div>Chris</div>
--
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<div dir="ltr">IBS Center for Quantum Nanoscience<br>
Seoul, South Korea
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