You also need to check the other spin !
It looks as if you have almost a semiconductor. This is in full
agreement with the published paper you quoted.
mBJ or PBE+U will open a gap.
Am 21.06.2023 um 10:48 schrieb Hülya Gürçay:
Dear Prof. Dr. Peter Blaha,
in case.scf file;
:GAP (global)
Dear Prof. Dr. Blaha
I checked gap with TETRA,
There is a small gap of about 0.03 eV below the Fermi energy level,
Sincerely
Hülya Gürçay
Hülya Gürçay , 21 Haz 2023 Çar, 11:48 tarihinde
şunu yazdı:
> Dear Prof. Dr. Peter Blaha,
>
> in case.scf file;
>
> :GAP (global) :0.0Ry =
Dear Prof. Dr. Peter Blaha,
in case.scf file;
:GAP (global) :0.0Ry = 0.0 eV (metal)
:GAP (this spin):0.0Ry = 0.0 eV (metal)
Bandranges (emin - emax) and occupancy:
:BAN00011: 11 -1.101467 -1.101123 1.
:BAN00012: 12 -0.0705260.009478
Hard to say what goes wrong. Maybe the k-mesh for the bandstructure does
not catch the metallic bands, or
you sed the qtl-file from the band-k-mesh instead of the full scf-grid ?
Anyway, check directly the case.scf file. The label is not called :BAND
but :BAN; to see if it is a metal or an
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