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  • #200

Closed
Open
Opened Aug 31, 2018 by Jens Bröder@broederDeveloper

inital moment and occupation numbers

ocures after warning: You specified both: inital moment and occupation numbers. after iteration 30

I do not think the error is related to the warning.

But I think here has to change something in the code logic. When using an econfig the occupations are always written out (which is important) and then therefore in the magnetic case the magnetic moment is currently always ignored. I do not oversee the implications here and if this might be connected to other current magnetic issues, but this seems wrong. A better default behavior might be to use the given magnetic moment and ignore the occupations, if not in the input it is said to do otherwise (if using the occupations should be a feature) ...

    0************juDFT-Warning*****************
   0Error message:You specified both: inital moment and occupation numbers.
   0Error occurred in subroutine:atom2.f90
   0Hint:The inital moment will be ignored, set magMom=0.0
    0*****************************************

rm: cannot remove ‘cdn_last.hdf’: No such file or directory
*** Error in `/home/jb878677/codes/aiida/fleur/develop/mpi/fleur_MPI': free(): invalid next size (normal): 0x00000000042d5f60 ***
======= Backtrace: =========
/lib64/libc.so.6(+0x7c619)[0x2b5d7bff3619]
/home/jb878677/codes/aiida/fleur/develop/mpi/fleur_MPI(for_dealloc_allocatable+0x176)[0xe88ed6]
/home/jb878677/codes/aiida/fleur/develop/mpi/fleur_MPI[0x4206e5]
/home/jb878677/codes/aiida/fleur/develop/mpi/fleur_MPI[0x412633]
/home/jb878677/codes/aiida/fleur/develop/mpi/fleur_MPI[0x4c3b3c]
/home/jb878677/codes/aiida/fleur/develop/mpi/fleur_MPI[0x410c1e]
/lib64/libc.so.6(__libc_start_main+0xf5)[0x2b5d7bf98c05]
/home/jb878677/codes/aiida/fleur/develop/mpi/fleur_MPI[0x410b29]

end of shell, scheduler caught the bad termiation

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 4529 RUNNING AT lnm304
=   EXIT CODE: 134
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 4529 RUNNING AT lnm304
=   EXIT CODE: 6
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
   Intel(R) MPI Library troubleshooting guide:
      https://software.intel.com/node/561764
===================================================================================

inputfile inp.xml

Edited Nov 06, 2018 by Daniel Wortmann
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Reference: fleur/fleur#200