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
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
