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

[Paolo Giannozzi]

It is fixed in v.7.2

Paolo

On 6/18/23 04:53, Christoph Wolf wrote:
> 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 
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> 
>       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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> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216