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

[Christoph Wolf]

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

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