Splitting of electronic states due to spin-orbit coupling#2831
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oschuett merged 48 commits intocp2k:masterfrom Jun 23, 2023
JWilhelm:master
Merged
Splitting of electronic states due to spin-orbit coupling#2831oschuett merged 48 commits intocp2k:masterfrom JWilhelm:master
oschuett merged 48 commits intocp2k:masterfrom
JWilhelm:master
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…nalization in parallel unfortunately does not work any more, there is a segfault
…value differences e_n-e_m
added 11 commits
June 19, 2023 23:07
…tals (for correcting non-computed GW levels
oschuett
reviewed
Jun 21, 2023
| NVP | 1 2 !8 | ||
| Alpha GW direct gap !9 | ||
| Beta GW direct gap !9 | ||
| GW+SOC bandgap (eV) !4 |
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You also need to increment the counter on the first line when adding a new test type.
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Unfortunately, the CI jobs keep getting preempted right now... |
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@oschuett Thanks for having a look at this PR. The conventions seem to fail because of a missing initialization in exstates_types.F which has not been touched by this PR. Do you think there is still something to do to concerning this PR? |
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The SOC parameters from Hartwigsen, Goedecker, Hutter (https://doi.org/10.1103/PhysRevB.58.3641), Eq. 18, 19 + Table I, are used to compute the spin-orbit shift of electronic states (see Eq. 11 in https://iopscience.iop.org/article/10.1088/0953-8984/25/10/105503).
If this PR is too close to the release, I am also happy to postpone.