Hi all,
I have a couple questions about spin-orbit coupling that I'm hoping you might be able to answer:
1) I'm interested in looking at SOC differences in singlet and triplet states. As far as I know, the only method to generate the triplet state is to use NUPDOWN =2. Is this compatible with SOC? When I tried this, the total energy of the system is quite different with and without SOC, on the order of 1 eV, which I don't expect, so just wanted to check. If not, are there other methods I'm not aware of to do SOC with the triplet state?
2) I'm also interested in looking at band splitting due to SOC at very small energies (~1x10^-5 meV). The eigenvalues are not written out in EIGENVAL to this decimal place, but one way I thought to look at this would be to increase the relativistic potential artificially in the POTCAR, since I know that the splitting goes as the square of the potential. Could you let me know how I would need to edit the POTCAR to increase the relativistic potential in this way?
Thanks so much for taking the time to answer,
Jonathan
Spin-orbit calculation questions
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jptrinastic
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Spin-orbit calculation questions
Last edited by jptrinastic on Wed Nov 06, 2013 4:53 pm, edited 1 time in total.
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support_vasp
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Re: Spin-orbit calculation questions
Hi,
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