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Spin-orbit interaction and electron structure in NCDFT
Date: 2017/10/25 05:43
Name: Daniil

Dear developers,

We are trying to reproduce the atomic state of Niobium with the OpenMX package. However, it seems that the spin-orbit interaction does not work like expected. For comparison, we performed 4 calculations: with two programs (openmx and turbomole) with and without spin-orbit interaction for each case. We used default VPS and PAO for openmx calculations, and our pseudopotential and basis for turbomole. (We also tried our pseudopotential and basis embedded in openmx format, and results were quite close to the default ones).

Both programs gave similar results in case of no so-interaction, but when the latter was enabled, in both programs orbital energies were split, but only in turbomole it resulted in change of electron distribution.
1. We calculated LJ-occupancies and for d-electrons results are:
|D,1.5> 1.60
|D,2.5> 2.40
for openmx-noso, openmx-so and turbomole-noso, and
|D,1.5> 1.74
|D,2.5> 2.26
for turbomole-so
2. We compared spin density (or "magnetization" for turbomole) cube files, and they were of exact cubic symmetry for openmx-noso, openmx-so and turbomole-noso and distorted for turbomole-so.

So, the question is if it is possible to achieve the change of electronic distribution in OpenMX with spin-orbit interaction enabled?

All essential files, including cube files and images are shared at the folder.
dm_ljm.mat file is density matrix, converted to N/L/J/MJ basis.

Best regards,
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