Dear experts,
I am trying to calculate band structure and bands.x stops with the
following output:
Program BANDS v.7.2 starts on 27Jun2024 at 14:41:43
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 & OpenMP), running on 48 processor cores
Number of MPI processes: 48
Threads/MPI process: 1
MPI processes distributed on 2 nodes
R & G space division: proc/nbgrp/npool/nimage = 48
727895 MiB available memory on the printing compute node when the
environment starts
Reading xml data from directory:
./Pt2MnGa.save/
file Ga.rel-pbe-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S
renormalized
file Mn.rel-pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3P 3D
renormalized
file Pt.rel-pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5P 5P 5D
renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
What might be the issue here?
thank you
_______________________________________________
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
