[QE-users] Constrained DFT Calculations

[Valentin VASSILEV GALINDO]

Dear QE users,


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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Valentin Vassilev Galindo
Research and Development Specialist
Department of Physics and Materials Science

UNIVERSITÉ DU LUXEMBOURG

CAMPUS LIMPERTSBERG
162a, avenue de la Faïencerie
L-1511 Luxembourg
T +352 46 66 44 4945

valentin.vassilev at uni.lu / www.uni.lu<http://www.uni.lu/> / www.tcpunilu.com<http://www.tcpunilu.com/>
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