[QE-users] Enquiry about the k point error in nscf calculation

[Kenan Song]

Dear All,

I used Quantum Espresso 6.5 to interface with WANNIER90 code. I set up 41
by 41 by 1 for the scf calculation of my slab 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 21 by 21 by 1 k point mesh for the nscf
calculation of this slab model. However, I received the following error
message when I launched the job.

     Program PWSCF v.6.5 starts on 22Jul2020 at 16:15: 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.

Kind regards,

Kieran

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