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

[Christoph Wolf]

Many thanks guys!

Chris

On Wed, Jun 21, 2023 at 9:14 PM Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> 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
> > <
> https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.quantum-espresso.org%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C3c3bad958bdf4830b41d08db6fa7409d%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638226536372193432%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=ZRfbx9FToQa8pnmY40Cm4QY77bVAxMKP2N%2FHBW2wm1s%3D&reserved=0
> >",
> >       in publications or presentations arising from this work. More
> > details at
> > http://www.quantum-espresso.org/quote
> > <
> https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.quantum-espresso.org%2Fquote&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C3c3bad958bdf4830b41d08db6fa7409d%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638226536372193432%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=q3vDgobk14byAAMgb%2FguVDJcRIYWhcj2zdSr1UkLSuc%3D&reserved=0
> >
> >
> >       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/
> > <
> https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.icqns2023.org%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C3c3bad958bdf4830b41d08db6fa7409d%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638226536372193432%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=pOXsb5jvqbwlzZl1iJRdJwDGS6OGx%2FEOsWhAQ0L%2BWIg%3D&reserved=0
> >
> >
> > _______________________________________________
> > The Quantum ESPRESSO community stands by the Ukrainian
> > people and expresses its concerns about the devastating
> > effects that the Russian military offensive has on their
> > country and on the free and peaceful scientific, cultural,
> > and economic cooperation amongst peoples
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
>
-- 
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea

___________________________________________________________
[image: https://icqns2023.org]
https://www.icqns2023.org/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230621/4d1b43c2/attachment.html>