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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Dongzhe
Posts: 4 | Last online: 09.19.2021
Name
Dongzhe Li
E-mail
dongzhe.li@cemes.fr
Occupation
CNRS Research Scientist
Location
Toulouse
Date registered
04.10.2021
Sex
male
    • Dongzhe has written a new post "DMI force theorem" 07.21.2021

      Hi Vasily,
      Thanks for your nice reply, it solves my problem.
      Best regards,
      Dongzhe Li

    • Dongzhe has written a new post "Force theorem gets an error with MPI" 04.20.2021

      Thank you for fixing the problem quickly.

      Now I have another issue, it does not compile with hdf5.
      I loaded the "hdf5/1.10.2-intelmpi" module, then "FC=mpif90 CC=mpicc ./configure.sh -hdf5 true"

      I get the following error message:

      HDF5 Library found:FALSE
      CMake Warning at cmake/tests/test_HDF5.cmake:66 (message):
      You asked for HDF5 but cmake couldn't find it. We will try to download and
      compile HDF5 along with FLEUR
      Call Stack (most recent call first):
      cmake/CompilerConfig.txt:15 (include)
      CMakeLists.txt:18 (include)


      -- Found Git: /usr/bin/git (found version "1.8.3.1")
      CMake Error at cmake/tests/test_HDF5.cmake:72 (message):
      HDF5 source could not be downloaded.

      We tried: 'git submodule init external/hdf5-git && git submodule update'
      and resulted in error
      Call Stack (most recent call first):
      cmake/CompilerConfig.txt:15 (include)
      CMakeLists.txt:18 (include)

      Any hints to get rid of it? Many thanks.
      Best regards,

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Dongzhe
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