This is the user forum of the DFT FLAPW code FLEUR.
It is meant to be used as a place to asks questions to other users and the developers, to provide feedback and suggestions.
The documentation of the code can be found at the FLEUR homepage.
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mahendra
Posts: 4 | Last online: 08.29.2022
Date registered
07.05.2022
Sex
not specified
    • mahendra has written a new post "Jij calculation error" 07.08.2022

      Dear Gregor,
      Thanks for the suggestions and i will try the both.

      Mahendra

    • mahendra has written a new post "Jij calculation error" 07.06.2022

      Dear Gregor,
      Thanks for your kind suggestion. Indeed the computation went on.
      But alas...it had complained again about the Force-Theorem loop as follows
      -------------------------------------------------------------------------------------------------------
      Iteration: 1 Distance: 4.4256146305587677E-006
      elementList(currentElementIndex): iteration
      elementName Forcetheorem_Loop
      STOP ERROR: Closing xml element inconsistency!
      ------------------------------------------------------------------------------------------------------------
      As you have suggested for Suresh, I have validated the inp.xml and it got validated. No issues with the input file.
      I guess I am not activating the right switches necessary for Jij calculations. If possible pls share me an example file...which actually runs through.
      Other way round suggest me ..where is tap again?
      I really appreciate your kind help.

      Mahendra

    • mahendra has written a new post "Jij calculation error" 07.06.2022

      I am facing different issue. The error message is as follows...

      At line 85 of file /home/mahendra/fleur/mix/type_mixvector.F90 (unit = 888, file = 'mixing_history')
      Fortran runtime error: I/O past end of record on unformatted file.

      can someone suggest me where i am going wrong?

      Mahendra

    • mahendra has written a new post "Jij calculation error" 07.05.2022

      Hi Suresh,
      Have you solved your issue?

      Mahendra

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