[QE-users] Projwfc.x: Mismatch between the requested and available manifolds

[Timrov Iurii]

Dear Chris,

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.

Greetings,
Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Christoph Wolf <wolf.christoph at qns.science>
Sent: Sunday, June 18, 2023 4:53:00 AM
To: Quantum Espresso users Forum
Subject: [QE-users] Projwfc.x: Mismatch between the requested and available manifolds

Hi guys,

I have a slight problem with projwfc and the new Hubbard U formalism.

The scf and nscf finish without any issue using the following Hubbard U input:

HUBBARD ortho-atomic
U C-2p 1D-10
U Dy-5d 1
U Dy-6s 1

(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


 Program PROJWFC v.7.1 starts on 18Jun2023 at 11:39:15

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    40 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      40
     168388 MiB available memory on the printing compute node when the environment starts


     Reading xml data from directory:

     ./tmp/Dy.save/

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine offset_atom_wfc (2):
     Mismatch between the requested and available manifolds
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
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.

Thanks in advance for any help! :)

Chris
--
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea
___________________________________________________________
[https://icqns2023.org]
https://www.icqns2023.org/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230618/8616af55/attachment.html>