Dear Juan Andres De la Rosa Abad ,

While I didn’t try myself, it seems that Quantum Espresso does have some flag to keep the total magnetisation fixed or to achieve a certain magnetic state (for example tot_magnetization or constrained_magnetization). The way this is done is by using a penalty function that in principle should force the system to achieve the desired magnetisation. Clearly, if the energetic cost is too high, that state might be impossible.

What lead you to the conclusion that this is indeed impossible with QE? Can you tell us more what you have tried?

Regards,

Roberto

Yes, you can calculate high and slow spin configuration of a structure using QE. You have to perform collinear method in the calculation. Try using "starting_magnetization = " code in the system card.

Thank you Roberto D'Agosta and Md. Tanvir Hossain

I use the commands starting magnetization and constrained magnetization.