Posts: 2
 Last online: 08.12.2022


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 AiiDAFleur WorkChains do (except alpha and beta parameters are set in order to rotate spins to another plane for spinspiral calculations).
I have been testing MAE, spinspiral and DMI calculations. I did not check if MAE produces an accurate result, one should always be very careful choosing kmesh, fermi smearing energy and other cutoffs. What do you call the 'theoretical result'? When you try to reproduce it, do you use the same aforementioned input parameters?
DMI Forcetheorem 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 forcetheorem, I have never tested this.
Best, Vasily

