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5 votes

How to check whether spin orbit coupling is strong or weak?

In quantum mechanics, energies associated with coupling, just like energies in other settings, are assessed based on how they compare to other energies. For example, inserting a spin-orbit coupling ...
Nike Dattani - No Free Time's user avatar
4 votes

Calculating Reorganisation energy using ORCA

You essentially have two options. The first, simpler and more precise, is the so-called 4-point strategy. As the name says, you will need a total of 4 calculations. Two geometry optimisations (one on ...
Anon's user avatar
  • 161
3 votes

Spin-orbit coupling and lattice constant

It's hard to tell without any information about the material, but it could be a feature. It is known that transition metal compounds can have an involved interplay between spin-orbit coupling and the ...
Anyon's user avatar
  • 4,751
2 votes

Does VASP include energy penalty contribution in OUTCAR energy of constrained moment calculation?

A colleague shared with me that the energy VASP outputs does seem to include E_p, since different LAMBDA gave her different ...
TribalChief's user avatar
  • 2,361
1 vote

VASP & Q.E - Crossing in the band structure in Weyl (nodes) and Dirac materials

The problem was really the number of points per line in KPATH.
Gabriel Elyas's user avatar

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