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Spin polarized DFT calculation in Quantum ESPRESSO
I am trying to run spin polarized DFT calculation on system Ti2FeSn.
I am doing vc-relax calculation to relax the unit cell but having problem to converge total energy. Total magnetization is also ...
10
votes
2
answers
1k
views
Should I do vc-relax with nspin=2 in Quantum Espresso for magnetic samples?
I'm a beginner when it comes to DFT and Quantum Espresso.
Consider I have a lattice which has associated magnetic properties. So for geometric optimization should I take into account the magnetic ...