GW Calculation with SOC?

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mathtoriyama
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GW Calculation with SOC?

#1 Post by mathtoriyama » Tue Jan 31, 2023 4:14 pm

(My apologies if this has already been answered)

In VASP 5.4.4, can we run GW calculations (ALGO = GW) with SOC?

If so, are the tags to incorporate SOC to the calculation simply:
LSORBIT=.TRUE.
SAXIS= 0 0 1
as in a regular SOC calculation with e.g. PBE?

Thank you very much!

fabien_tran1
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Re: GW Calculation with SOC?

#2 Post by fabien_tran1 » Tue Jan 31, 2023 4:42 pm

Hi,

According to forum/viewtopic.php?t=16876 it should be possible. As a first test to see if it really works and the results are reasonable, consider one that is computationally cheap (a small system with few k-points).

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