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<pre style="font-family:courier,"courier new",monospace; margin-top:0px; margin-bottom:0px">> Specifically, the vc-relax with HUBBARD U does not support <span style="font-family: arial, serif, "EmojiFont";">fully relativistic </span>NCPP.</pre>
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<p>Right</p>
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<pre style="margin-top:0px; margin-bottom:0px"><pre style="font-family:courier,"courier new",monospace; margin-top:0px; margin-bottom:0px">> There might be some bug here for fully relativistic pseudopotential.</pre></pre>
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In order to check this we would need your input and output files to reproduce the error. But as written above, the vc-relax and FR PPs in DFT+U are not compatible at present.
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<pre style="margin-top:0px; margin-bottom:0px"><font style="font-family: courier, courier new, monospace, serif, "EmojiFont";" face="courier, courier new, monospace">> So, would it be possible to calculate phonon with "the "ortho-atomic" Hubbard option soon ?</font></pre>
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<p>This requires a significant amount of work. Our group does not plan to work on this in the near term. You can perform this type of calculations using a finite-differences approach e.g. using Phonopy.</p>
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<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 None <west_lifer@163.com><br>
<b>Sent:</b> Sunday, September 4, 2022 11:30:24 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] (1) QE-7.1 supports SR NCPP, not FR NCPP. (2) phonon does not support "ortho-atomic" HUBBARD options</font>
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<div style="margin: 0px;">(1) The same question was reported here "<a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42402.html">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42402.html</a> "</div>
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<pre style="font-family: courier, "courier new", monospace; margin-top: 0px; margin-bottom: 0px;">Specifically, the vc-relax with HUBBARD U does not support <span style="font-family: arial;">fully relativistic </span>NCPP.</pre>
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<pre style="font-family: courier, "courier new", monospace; margin-top: 0px; margin-bottom: 0px;"> %%%%%%%%%%%%%%
Error in routine offset_atom_wfc (1):
Mismatch between the requested and available manifolds
%%%%%%%%%%%%%%<br></pre>
<pre style="font-family: courier, "courier new", monospace; margin-top: 0px; margin-bottom: 0px;"> The mainly input parameters are:</pre>
<pre style="margin-top: 0px; margin-bottom: 0px;"><font face="courier, courier new, monospace"> calculation = 'vc-relax'</font></pre>
<pre style="margin-top: 0px; margin-bottom: 0px;"><font face="courier, courier new, monospace"> HUBBARD {atomic}
U Ru-4d 4.0</font></pre>
<pre style="margin-top: 0px; margin-bottom: 0px;"><font face="courier, courier new, monospace"> The </font>fully relativistic NCPP is Ru_ONCV_PBE_FR-1.0.upf. </pre>
<pre style="margin-top: 0px; margin-bottom: 0px;"><pre style="font-family: courier, "courier new", monospace; margin-top: 0px; margin-bottom: 0px;">%%%%%%%%%%%%%%%%%%%%%</pre><pre style="font-family: courier, "courier new", monospace; margin-top: 0px; margin-bottom: 0px;"> However, when I test the SR pseudopotential, the vc-relax with atomic-type Hubbard options works successfully.</pre><pre style="font-family: courier, "courier new", monospace; margin-top: 0px; margin-bottom: 0px;">There might be some bug here for fully relativistic pseudopotential.</pre><pre style="font-family: courier, "courier new", monospace; margin-top: 0px; margin-bottom: 0px;"><br></pre></pre>
<pre style="font-family: courier, "courier new", monospace; margin-top: 0px; margin-bottom: 0px;">(2) I also tested the GRBV fully relativistic pseudopotential to calculate phonon spectrum: ru_pbesol_v1.2.uspp.F.UPF, it works successfully.</pre>
<pre style="font-family: courier, "courier new", monospace; margin-top: 0px; margin-bottom: 0px;"> Specifically, I find that only the "atomic" Hubbard option works when calculating phonon spectrum, that is "HUBBARD {atomic}", just like the LiCoO2 case in ./QE/PH/example18 dir with "atomic" Huubard option.</pre>
<pre style="margin-top: 0px; margin-bottom: 0px;"><font face="courier, courier new, monospace"> Sadly, the "ortho-atomic" Hubbard option does not work when calculating phonon, and the code reports an error, "The phonon code for this Hubbard projectors type is not implemented".</font></pre>
<pre style="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: courier, "courier new", monospace;"> Acturally, I used HP code to calculate the self-consistent U. The "atomic" type calculation would result in much larger U value than "ortho-atomic", the difference is about 1 eV. Here, </span><a href="http://theossrv1.epfl.ch/Main/DFTHubbard%22," _src="http://theossrv1.epfl.ch/Main/DFTHubbard"," style="font-family: courier, "courier new", monospace;">http://theossrv1.epfl.ch/Main/DFTHubbard,</a> tell us<span style="font-family: courier, "courier new", monospace;"> that "</span><span style="font-family: courier, "courier new", monospace;">the values of U depend strongly on the technical details of calculations, </span>and <span style="font-family: courier, "courier new", monospace;">Ortho-atomic orbitals provide more accurate results - maybe because if atomic (i.e. non-orthogonal) orbitals are used, the Hubbard correction can be added twice in the regions where orbitals overlap."</span></pre>
<pre style="margin-top: 0px; margin-bottom: 0px;"><font face="courier, courier new, monospace"> So, would it be possible to calculate phonon with "the "ortho-atomic" Hubbard option soon ?</font></pre>
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