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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Insu
Posts: 2 | Last online: 09.07.2024
Date registered
07.01.2024
Sex
not specified
    • What I want to do with the Wannier functions is the generation of orbital angular momentum and spin operators,
      so I need the eig.hdf file to keep the phases of wave functions.

      Therefore, in this context, I need all documents contained in the section "Employing Wannier functions" on the FLEUR website:


      In addition, I also tried to generate WF1.amn and WF1.mmn files with the hybrid.h5 file in order to interpolate the band structure,
      but the FLEUR was stopped with the segmentation fault error.

      Signal 11 detected on PE: 0
      FLEUR tried an illegal memory access.
      This might indicate a bug, or your calculation
      failed because you were running out of memory
      Please check and report if you believe you found a bug
      Rank:0 used 6.352 0.800 GB/ 6660264 kB
      Last known location:
      Last timer:add_vnonlocal
      Timerstack:
      Timer:Setup of H&S matrices
      Timer:eigen
      Timer:H generation and diagonalization (total)
      Timer:Iteration
      Timer:Total Run
      *****************************************

      This error seems to occur when trying to start FLEUR with the previously calculated hybrid.h5 file.
      Is there any solution to avoid this error?

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