[QE-users] Constrained DFT Calculations

[Valentin VASSILEV GALINDO]

Hello,


I would like to perform geometry optimizations constraining the spin density on certain atoms in a system.


>From what I have read in some published works, there is an available implementation of constrained DFT in Quantum Espresso. However, I am not able to find in the documentation any information regarding this type of calculation.


In this regard, I would be very thankful if anyone could help me in setting a constrained DFT calculation in Quantum Espresso.



Best regards,

Valentin
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