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Thanks for the explanation... I will check with the pseudo without semicore states and see if this solves the problem.<br>
<br>
Thomas
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>Von:</b> Iurii TIMROV <iurii.timrov@epfl.ch><br>
<b>Gesendet:</b> Samstag, 10. Dezember 2022 11:33:44<br>
<b>An:</b> Brumme, Thomas; Paolo Giannozzi; users@lists.quantum-espresso.org<br>
<b>Betreff:</b> Re: [QE-users] DFT+U - error when using the pseudopotential projectors</font>
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<p>Dear Thomas,</p>
<p><br>
</p>
<div style="font-family: OpenSans, serif, EmojiFont; font-size: 18.66666603088379px; margin-top: 0px; margin-bottom: 0px;">
> especially the parenthesis - I can somehow understand the problem; I guess it has to do with the possibility to properly project onto the "localized" subspace, but do you know if there is a more rigorous explanation, maybe a publication? Or Iurii? Maybe in
one of your papers?</div>
<p><br>
</p>
<p>No, I am not aware of any publication where this is discussed. I do not think this is discussed anywhere, it is just a technicality (how things are implemented). </p>
<p><br>
</p>
<p>Regarding the parenthesis: In the older versions of QE (before the new DFT+Hubbard syntax introduced in v7.1), the code was considering in some routines the last "L channel" (where L is the orbital quantum number) as the Hubbard channel. But since v7.1 there
is no this logic for DFT+U and DFT+U+V ("atomic" and "ortho-atomic" projectors), because now the user has to specify in the input N and L (where N is the principal quantum number), so there is no ambiguity. I presume (but I am not sure) that this might be
the reason why there is a problem for the "pseudo" type of Hubbard projectors (i.e. the same projectors as in VASP) when there are also semicore states (so you have the same L twice).</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii</p>
<p><br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Thomas Brumme <thomas.brumme@tu-dresden.de><br>
<b>Sent:</b> Friday, December 9, 2022 11:18:47 PM<br>
<b>To:</b> Paolo Giannozzi; users@lists.quantum-espresso.org<br>
<b>Cc:</b> Iurii TIMROV<br>
<b>Subject:</b> AW: [QE-users] DFT+U - error when using the pseudopotential projectors</font>
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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>
<p><br>
</p>
<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>
<p><br>
</p>
<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>
<p><br>
</p>
<p>Kind regards</p>
<p><br>
</p>
<p>Thomas<br>
</p>
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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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