[QE-users] Regarding internal error In points in nscf calculations

[SOUMYAKANTA PANDA]

Dear All,

I used Quantum Espresso 6.5 to interface with WANNIER90 code. I set up 6
by 6 by 6 for the scf calculation of my system. Then, I followed the
tutorial on the following official link to interface with WANNIER90.

https://www.quantum-espresso.org/resources/tutorials/shanghai-2013/hands-on-wannier/wannier-tutorial.pdf

I used kmesh.pl code to generate 6 by 6 by 6 k point mesh for the nscf
calculation of this model. However, I received the following error
message when I launched the job.

     Program PWSCF v.6.5 starts on 7 feb 2021 at 12:15: 5
     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);
          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), running on    32 processors
     MPI processes distributed on    16 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      32
     Waiting for input...
     Reading input from standard input
Warning: card  &IONS ignored
Warning: card  / ignored
Warning: card  &CELL ignored
Warning: card     CELL_DYNAMICS='NONE' ignored
Warning: card  / ignored
     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Atomic positions and unit cell read from directory:

/project/k1364/Co_Graphene/qe/ac/Gr_3LCo_pslibrary/AC_Graphene_3LCo.save/

               file Co.rel-pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s)  3P
3P 3D 3D renormalized
               file C.rel-pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s)  2P 2P
renormalized
     Fixed quantization axis for GGA:     0.000000    0.000000    1.000000
     Subspace diagonalization in iterative solution of the eigenvalue
problem:
     a serial algorithm will be used
     Message from routine setup:
     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine irrek_nc (1):
     Internal problem with k points
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Would anyone please give me some suggestions on how to solve this problem?
Thank you very much.


Best Regards,
Soumyakanta Panda
Research Scholar
Nano Magnetism and Magnetic Materials Laboratory
IIT Bhubaneswar

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