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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Tsep
Posts: 2 | Last online: 12.01.2021
Date registered
05.03.2021
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    • Tsep has written a new post "DMI force theorem" 07.20.2021

      Hi Dongzhe,

      If I am correct, the calculation was performed as it should. Fleur does not take a product, but simply zips thera, phi and qVectors.
      In your case, two energies correspond to:
      theta: 0.0; phi: 0.0; q: 0.0 0.0 0.0 and
      theta: 0.5 * Pi; phi: 0.0; q: 0.1 0.0 0.0.
      theta: 0.5 * Pi and phi: 0.5 * Pi are ignored because for them there is no qVector specified.

      If you want to get 6 energies, consider using:
      <DMI theta="0.0 0.0 0.5*Pi 0.5*Pi 0.5*Pi 0.5*Pi" phi="0.0 0.0 0.0 0.0 0.5*Pi 0.5*Pi" >
      <qVectors>
      <q> 0.0 0.0 0.0 </q>
      <q> 0.1 0.0 0.0 </q>
      <q> 0.0 0.0 0.0 </q>
      <q> 0.1 0.0 0.0 </q>
      <q> 0.0 0.0 0.0 </q>
      <q> 0.1 0.0 0.0 </q>
      </qVectors>

      Best,
      Vasily

    • Tsep has written a new post "Magnetic Force Theorem" 06.17.2021

      Hi Robert,

      I think you have chosen a good approach to calculate the magnetic parameters. In general, that is exactly what AiiDA-Fleur WorkChains do (except alpha and beta parameters are set in order to rotate spins to another plane for spin-spiral calculations).

      I have been testing MAE, spin-spiral and DMI calculations.
      I did not check if MAE produces an accurate result, one should always be very careful choosing k-mesh, fermi smearing energy and other cut-offs. What do you call the 'theoretical result'? When you try to
      reproduce it, do you use the same aforementioned input parameters?

      DMI Force-theorem calculations failed for me as well, I think there is a bug in FLEUR. Some time ago I reported it here (cannot attach the link, issue number 617 on gitlab).

      Unfortunately I can say nothing about Heisenberg force-theorem, I have never tested this.

      Best,
      Vasily

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