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
NBANDS and strange occupation
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bentmann
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NBANDS and strange occupation
Last edited by bentmann on Mon Aug 06, 2007 1:57 pm, edited 1 time in total.
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support_vasp
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Re: NBANDS and strange occupation
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