Dear,

I am a new user, I runned the DMI calculations using force theorem:

<forceTheorem>
<DMI theta="0.0 0.5*Pi 0.5*Pi" phi="0.0 0.0 0.5*Pi" >
<qVectors>
<q> 0.0 0.0 0.0 </q>
<q> 0.1 0.0 0.0 </q>
</qVectors>
</DMI>
</forceTheorem>

The calculation has been done without error (I used the latest develop version). However, when I check the out.xml, there are only two energy values as below:

<Forcetheorem_Loop calculationType="DMI" No="1">
<sumValenceSingleParticleEnergies value=...>
<Forcetheorem_Loop calculationType="DMI" No="2">
<sumValenceSingleParticleEnergies value=...>

I am actually expecting six setups results, am I doing something wrong?
Thanks,
Best regards,
Dongzhe Li

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 Vasily,
Thanks for your nice reply, it solves my problem.
Best regards,
Dongzhe Li