Questions tagged [nspin]
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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 ...
Why are there some residual magnetic moment on the zigzag graphene nanoribbon passivated with H atom?
I am considering the relaxation for the following zigzag graphene nanoribbon. Here the boundary of the zigzag graphene(C: brown) nanoribbon has been passivated with one H atom. I have performed the ...
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 ...