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 [email protected]
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
_______________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
