<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=Windows-1252">
</head>
<body>
Dear Chris,<br>
<br>
Can you share the input and output files and the pseudos? We need to reproduce the error and check what is wrong. I think that projwfc does not work (not implemented) with two Hubbard channels per element.<br>
<br>
Greetings,<br>
Iurii<br>
<br>
--<br>
Dr. Iurii TIMROV<br>
Senior Research Scientist<br>
Theory and Simulation of Materials (THEOS)<br>
Swiss Federal Institute of Technology Lausanne (EPFL)<br>
CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881<br>
http://people.epfl.ch/265334<br>
<hr style="display:inline-block;width:98%" tabindex="-1">
<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> Sunday, June 18, 2023 4:53:00 AM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> [QE-users] Projwfc.x: Mismatch between the requested and available manifolds</font>
<div> </div>
</div>
<div>Hi guys,
<div dir="auto"><br>
</div>
<div dir="auto">I have a slight problem with projwfc and the new Hubbard U formalism. </div>
<div dir="auto"><br>
</div>
<div dir="auto">The scf and nscf finish without any issue using the following Hubbard U input:</div>
<div dir="auto"><br>
</div>
<div dir="auto">
<div dir="auto" style="border-color:rgb(255,255,255)">HUBBARD ortho-atomic</div>
<div dir="auto" style="border-color:rgb(255,255,255)">U C-2p 1D-10</div>
<div dir="auto" style="border-color:rgb(255,255,255)">U Dy-5d 1</div>
<div dir="auto" style="border-color:rgb(255,255,255)">U Dy-6s 1</div>
<div dir="auto" style="border-color:rgb(255,255,255)"><br>
</div>
<div dir="auto" style="border-color:rgb(255,255,255)">(C and Dy are there only species, for C I use the PSL PP and for Dy the PAW dataset with the latest atompaw which includes proper labels). Unfortunately projwfc ends with the following </div>
<div dir="auto" style="border-color:rgb(255,255,255)"><br>
</div>
<div dir="auto" style="border-color:rgb(255,255,255)"><br>
</div>
<div dir="auto" style="border-color:rgb(255,255,255)">
<div dir="auto" style="border-color:rgb(32,33,36)"> Program PROJWFC v.7.1 starts on 18Jun2023 at 11:39:15 </div>
<div dir="auto" style="border-color:rgb(32,33,36)"><br>
</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> This program is part of the open-source Quantum ESPRESSO suite</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> for quantum simulation of materials; please cite</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> URL <a href="http://www.quantum-espresso.org">
http://www.quantum-espresso.org</a>", </div>
<div dir="auto" style="border-color:rgb(32,33,36)"> in publications or presentations arising from this work. More details at</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a></div>
<div dir="auto" style="border-color:rgb(32,33,36)"><br>
</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> Parallel version (MPI), running on 40 processors</div>
<div dir="auto" style="border-color:rgb(32,33,36)"><br>
</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> MPI processes distributed on 1 nodes</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> R & G space division: proc/nbgrp/npool/nimage = 40</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> 168388 MiB available memory on the printing compute node when the environment starts</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> </div>
<div dir="auto" style="border-color:rgb(32,33,36)"><br>
</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> Reading xml data from directory:</div>
<div dir="auto" style="border-color:rgb(32,33,36)"><br>
</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> ./tmp/Dy.save/</div>
<div dir="auto" style="border-color:rgb(32,33,36)"><br>
</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> Error in routine offset_atom_wfc (2):</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> Mismatch between the requested and available manifolds</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div dir="auto" style="border-color:rgb(32,33,36)"><br>
</div>
<div dir="auto" style="border-color:rgb(32,33,36)"> stopping ...</div>
<div dir="auto">Is there anything wrong with the way I define the Hubbard input? If I don’t apply two manifolds (d and s) it works without any problem. </div>
<div dir="auto"><br>
</div>
<div dir="auto">Thanks in advance for any help! :)</div>
<div dir="auto"><br>
</div>
<div dir="auto">Chris </div>
</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 alt="https://icqns2023.org" width="420" height="105" src="https://ci3.googleusercontent.com/mail-sig/AIorK4z3ZaoepC2oq39lGpLzbrjPdo8Q1jJi3xYnByyMmrwdsaDsQ1d4tIcXhtfcjFONWob_6Kx0lr4"><br>
</div>
<a href="https://www.icqns2023.org/" target="_blank">https://www.icqns2023.org/</a></div>
</div>
</div>
</body>
</html>