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<p>Thanks Paolo for this important information - I haven't had the time yet to look at the code itself.</p>
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<p>Concerning this small info:</p>
<p><br>
one might run into troubles when using a PP with semicore states with same l as valence states<br>
(also otherwhere for DFT+Hubbard)</p>
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<p>especially the parenthesis - I can somehow understand the problem; I guess it has to do with the<br>
possibility to properly project onto the "localized" subspace, but do you know if there is a more</p>
<p>rigorous explanation, maybe a publication? Or Iurii? Maybe in one of your papers?</p>
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<p>Kind regards</p>
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<p>Thomas<br>
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<pre class="moz-signature" cols="72"><font size="3">--<br>Dr. rer. nat. Thomas Brumme<br>Theoretical chemistry<br>TU Dresden - KOE / 103<br><span>Bergstr. 66c</span><br>01069 Dresden<br><br>Tel: +49 (0)351 463 40844<br><br><font color="000000">email: thomas.brumme@tu-dresden.de</font></font><br></pre>
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<div id="x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>Von:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Gesendet:</b> Freitag, 9. Dezember 2022 17:06<br>
<b>An:</b> users@lists.quantum-espresso.org<br>
<b>Cc:</b> Brumme, Thomas; Iurii TIMROV<br>
<b>Betreff:</b> Re: [QE-users] DFT+U - error when using the pseudopotential projectors</font>
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<div class="PlainText">On 07/12/2022 16:26, Iurii TIMROV via users wrote:<br>
<br>
> it might be that something has been broken over the years<br>
<br>
it might be, given the complete absence of tests and examples for that <br>
feature. It isn't, though: with a different pseudopotential <br>
(Co.pbesol-n-kjpaw_psl.1.0.0.UPF) not containing semi-core states, <br>
neither the current code nor the first version (5.0.3) implementing <br>
DFT+U with pseudopotential projectors crash. The results seem to be the <br>
same (convergence is nasty as usual so it is difficult to get exactly <br>
the same numbers).<br>
<br>
A comment in PW/src/init_q_aeps.f90 seems to confirm that the problem is <br>
in the logic used to choose the projectors:<br>
<br>
! NOTE: one might run into troubles when using a PP with semicore<br>
! states with same l as valence states (also otherwhere for DFT+Hubbard<br>
<br>
Paolo<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216<br>
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