System has degeneracy using RT-TDDFT

Asked by SuzyHo on 2020-10-12

Hi all,

I'm doing a RT-TDDFT calculation. However, in the first procedure of SCF, the .out file prints that this system has degeneracy. As indicated by the manual, I know that partially occupied states are not allowed.

But to solve this question, I tried the hints to change k-point samling or shift (spin polarization is always set to be true because it's needed in the systrm), but the system would then not be convergent with maximum SCF steps of 200.

Are there other ways to simulate an appropriate initial SCF state?

Here is the error message from the .out file.
initwf: No. of electrons corresponding occupied states = 508.880000
initwf: (Total charge - charge in selected states) = 0.120000

initwf: ERROR: System has degeneracy.
Change spin polarization, k-point sampling or shift to avoid it
initwf: TDDFT doesnot allow degeneracy
initwf: TDDFT doesnot allow degeneracy
Stopping Program from Node: 0
Stopping Program from Node: 17
initwf: TDDFT doesnot allow degeneracy
Stopping Program from Node: 23

As to the system, it's a graphene system with 127 atoms (single vacancy, already relaxed using SIESTA) and a H atom far from graphene. Spin polarization is turned on.

I appreciate any response and suggestions. Thanks.

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