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

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