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I have added SO4 in a cubic box, and set my INCAR file like this:
ENCUT = 300 ,
IBRION =2,
NSW = 30,
NELECT = 32 (+2e) ,
EDIFF = 1E-4.

Then, the running was seen to be divergent.

After relaxation as neutral SO4 cluster, it was also seen to be divergent for dipole correction with NELECT = 32 in a static SCF run.

Any one can give me some advice?


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