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:
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
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