Questions tagged [nspin]
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3
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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 ...
- 2,481
8
votes
1
answer
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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 ...
- 14.7k
10
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answers
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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 ...
- 4,338