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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vini
Posts: 3 | Last online: 07.10.2023
Date registered
06.08.2023
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not specified
    • I'm using the latest release (version = "fleur 37").

      One of the files is too big to be uploaded.
      I create this folder here with the out files: "drive.google.com/drive/folders/1MErh5n3GBh_VFeAn3bO3lfYaUKeYoISl?usp=drive_link"

    • Dear Gregor,

      thanks for the reply. Hope you had a good vacation.

      I did perform some tests using your input, and also adding local orbitals for the 5s and 5p Gd states (attached inputs).

      What I noticed is that the calculations with the local orbitals are the following: they depend on the size of the spheres, if I increase the size of the Ga muffin-tin radius the calculations crashes for some q-values; it also crashes (for some q-values) when considering relativisticCorrections="T".

      Now, the trend observed for the energy as a function of q (with and without local-orbitals) are completely different (see figure).
      With Gd 5s and 5p states in the core, the lowest energy of the system is ferromagnetic (q=(0,0,0)). When I consider these states as local orbitals, the spin-spiral states have lower energies in the path considered for the calculations.
      I wonder: which result would be more reliable, if any?

      In the calculations I consider a full k-mesh and only the Identity symmetry.
      (The calculations are not very well converged - k-mesh is 6x6x6 - but don't know if just this justifies such different trends).
      I'll test later with lda+U and see if these trends are the same.

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vini
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