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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AdrianoDiPietro
Posts: 9 | Last online: 09.15.2021
Date registered
04.22.2021
Sex
not specified
    • AdrianoDiPietro has written a new post "Problems with FLEUR installation after OS reintstall" 08.23.2021

      I would like to report the resolution of the issue:
      Somehow the configuration ended up adding an undesired character at the beginning of the buildinfo file (fleur/build/include/buildinfo). Removing the character and re-executing the make command in the build directory solved the issue for me.

      All the best,
      Adriano

    • AdrianoDiPietro has written a new post "Problems with FLEUR installation after OS reintstall" 08.17.2021

      Dear Gregor,

      as always thanks for the fast response. Here the output of the "locale" command

      adriano@MLPrecision:~$ locale
      LANG=en_US.UTF-8
      LANGUAGE=
      LC_CTYPE="en_US.UTF-8"
      LC_NUMERIC=it_IT.UTF-8
      LC_TIME=it_IT.UTF-8
      LC_COLLATE="en_US.UTF-8"
      LC_MONETARY=it_IT.UTF-8
      LC_MESSAGES="en_US.UTF-8"
      LC_PAPER=it_IT.UTF-8
      LC_NAME=it_IT.UTF-8
      LC_ADDRESS=it_IT.UTF-8
      LC_TELEPHONE=it_IT.UTF-8
      LC_MEASUREMENT=it_IT.UTF-8
      LC_IDENTIFICATION=it_IT.UTF-8
      LC_ALL=

    • AdrianoDiPietro has written a new post "Layer resolved Magnetic Anisotropy Energy" 06.24.2021

      Dear Gregor,

      I indeed think this is the way to go. One simply has to specify fractional atomic numbers in the input file to get one atomic species per layer. I'll keep you updated on whether the yielded results are good.

      As always thanks a lot,

      Best,

      Adriano

    • AdrianoDiPietro has written a new post "Layer resolved Magnetic Anisotropy Energy" 06.20.2021

      Indeed this "layer resolved MAE" is simply defined in the literature as the difference between in plane energy and out of plane energy of a certain layer of the material (see the extract from the article). As far as I can tell though, the "socscale" parameter can only be adjusted for specific atom types and not really for different atomic layers in a thin film setup. Does this add up to you to?

    • AdrianoDiPietro has written a new post "Layer resolved Magnetic Anisotropy Energy" 06.19.2021

      One thing that could help is the following: I found this analysis in a PhD theses written in your group some time ago (see figure). From the wording used, it seems the user was able to switch SOC in selected layers to compare the energy contributions. I am not aware of ways to do thin is FLEUR but perhaps I miss something

      [[File:Screenshot from 2021-06-18 23-48-29.png]]

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