Questions tagged [nspin]

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8
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1answer
119 views

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 ...
8
votes
1answer
62 views

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 ...
10
votes
2answers
90 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 ...