[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


More information about the users mailing list