[QE-users] bands.x stops without any CRASH file
Bhargab Kakati
bhrgabkakati at iasst.res.in
Thu Jun 27 11:22:07 CEST 2024
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
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