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NBANDS and strange occupation

Posted: Mon Aug 06, 2007 1:57 pm
by bentmann
Hey
I am doing a ionic relaxation. Here is a section of the eigenvalues in the OUTCAR file after one electronic rel. loop:

874 0.5643 0.00000
875 0.4353 0.00000
876 0.4258 0.00000
877 0.1201 1.75689
878 0.0815 2.00000
879 0.1198 1.76887
880 0.2570 0.00000
881 0.3032 0.00000
882 0.2120 0.00000
883 0.0757 2.00000
884 0.2443 0.00000
885 0.2352 0.00000
886 0.1724 0.00000
887 0.0644 2.00000
888 0.2523 0.00000
889 0.2187 0.00000
890 0.0870 2.00000

so the eigenvalues have a wrong order. Can somebody give me a hint what might be the mistake for this strange behavior.

Thx

Re: NBANDS and strange occupation

Posted: Wed Sep 11, 2024 1:36 pm
by support_vasp

Hi,

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