<div dir="auto">Many thanks guys!</div><div dir="auto"><br></div><div dir="auto">Chris </div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jun 21, 2023 at 9:14 PM Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)">It is fixed in v.7.2<br>
<br>
Paolo<br>
<br>
On 6/18/23 04:53, Christoph Wolf wrote:<br>
> Hi guys,<br>
> <br>
> I have a slight problem with projwfc and the new Hubbard U formalism.<br>
> <br>
> The scf and nscf finish without any issue using the following Hubbard U <br>
> input:<br>
> <br>
> HUBBARD ortho-atomic<br>
> U C-2p 1D-10<br>
> U Dy-5d 1<br>
> U Dy-6s 1<br>
> <br>
> (C and Dy are there only species, for C I use the PSL PP and for Dy the <br>
> PAW dataset with the latest atompaw which includes proper labels). <br>
> Unfortunately projwfc ends with the following<br>
> <br>
> <br>
> Program PROJWFC v.7.1 starts on 18Jun2023 at 11:39:15<br>
> <br>
> This program is part of the open-source Quantum ESPRESSO suite<br>
> for quantum simulation of materials; please cite<br>
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br>
> "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);<br>
> URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.org</a> <br>
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> in publications or presentations arising from this work. More <br>
> details at<br>
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> <br>
> Parallel version (MPI), running on 40 processors<br>
> <br>
> MPI processes distributed on 1 nodes<br>
> R & G space division: proc/nbgrp/npool/nimage = 40<br>
> 168388 MiB available memory on the printing compute node when the <br>
> environment starts<br>
> <br>
> Reading xml data from directory:<br>
> <br>
> ./tmp/Dy.save/<br>
> <br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> Error in routine offset_atom_wfc (2):<br>
> Mismatch between the requested and available manifolds<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> <br>
> stopping ...<br>
> Is there anything wrong with the way I define the Hubbard input? If I <br>
> don’t apply two manifolds (d and s) it works without any problem.<br>
> <br>
> Thanks in advance for any help! :)<br>
> <br>
> Chris<br>
> -- <br>
> Group Leader "Theory of Quantum Systems at Surfaces"<br>
> IBS Center for Quantum Nanoscience<br>
> Seoul, South Korea<br>
> ___________________________________________________________<br>
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> <br>
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<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216<br>
</blockquote></div></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Group Leader "Theory of Quantum Systems at Surfaces"<br>IBS Center for Quantum Nanoscience<br>Seoul, South Korea<blockquote type="cite" style="font-size:12.8px"><div dir="ltr"><div><div dir="ltr"></div></div></div></blockquote><div>___________________________________________________________</div><div><img src="https://ci3.googleusercontent.com/mail-sig/AIorK4z3ZaoepC2oq39lGpLzbrjPdo8Q1jJi3xYnByyMmrwdsaDsQ1d4tIcXhtfcjFONWob_6Kx0lr4" alt="https://icqns2023.org" width="420" height="105"><br></div><a href="https://www.icqns2023.org/" target="_blank">https://www.icqns2023.org/</a></div></div>