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  • #266
Closed
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Issue created May 10, 2019 by Bernd Zimmermann@zimmerDeveloper

Orbital decomposition crashes

Summary

Attempting to calculate an orbital-decomposition of the states (DOS=T, ndir=-3) and providing a k-point list (which corresponds to a high-symmetry path in the BZ), the code crashes.

Input and output file:

inp.xml sym.out out.xml

Compute environment

JURECA_INTEL

This is BUG because:

The code should not attempt to re-calculate the k-point set.

The problem only occurs if:

I suspected that providing a <kPointList> causes the code to crash, but also specifying a <kPointMesh>-element (which I do not want to do, because I want a specific path in the BZ) causes the code to crash with a different error.

However, both k-point sets run through if I change 'ndir=-1' as in a usual DOS calculation.

Console output and other logs

Output for the <kPointList>:

      Welcome to FLEUR        (www.flapw.de)   
      MaX-Release 2.1       (www.max-centre.eu)
 Running on            1  PE
           1  jobs are distributed on            1  unassigned PE
 PE:           0  works on job            1  in .                   
  stars are always ordered 
 Recalculating k point grid to cover the full BZ.
forrtl: severe (71): integer divide by zero
Image              PC                Routine            Line        Source             
fleur_MPI          0000000000E71FDE  for__signal_handl     Unknown  Unknown
libpthread-2.17.s  00002B2063DDD5D0  Unknown               Unknown  Unknown
fleur_MPI          0000000000AFC52C  Unknown               Unknown  Unknown
fleur_MPI          0000000000ABBCCC  Unknown               Unknown  Unknown
fleur_MPI          000000000049FE64  Unknown               Unknown  Unknown
fleur_MPI          0000000000415856  Unknown               Unknown  Unknown
fleur_MPI          00000000004A0E0E  Unknown               Unknown  Unknown
fleur_MPI          000000000041332E  Unknown               Unknown  Unknown
libc-2.17.so       00002B206400C3D5  __libc_start_main     Unknown  Unknown
fleur_MPI          0000000000413229  Unknown               Unknown  Unknown

Output for the < kPointMesh>:

      Welcome to FLEUR        (www.flapw.de)   
      MaX-Release 2.1       (www.max-centre.eu)
 Running on            1  PE
           1  jobs are distributed on            1  unassigned PE
 PE:           0  works on job            1  in .                   
  stars are always ordered 
 Recalculating k point grid to cover the full BZ.
**************juDFT-Error*****************
Error message:modulo1: argument not an element of k-point set.
Error occurred in subroutine:util:modulo1
Error from PE:0/1
*****************************************
 Last kown location:
 Last timer:Initialization                                              
 Timerstack:
 Timer:Total Run                                                   
 *****************************************
Edited May 10, 2019 by Bernd Zimmermann
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