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) : 0.0 Ry = 0.0 eV (metal)
:GAP (this spin): 0.0 Ry = 0.0 eV (metal)
Bandranges (emin - emax) and occupancy:
:BAN00011: 11 -1.101467 -1.101123 1.00000000
:BAN00012: 12 -0.070526 0.009478 1.00000000
:BAN00013: 13 0.370443 0.551507 1.00000000
:BAN00014: 14 0.456229 0.563318 1.00000000
:BAN00015: 15 0.484108 0.563318 1.00000000
:BAN00016: 16 0.581468 0.737374 1.00000000
:BAN00017: 17 0.616386 0.737374 1.00000000
:BAN00018: 18 0.697221 0.763196 1.00000000
:BAN00019: 19 0.740434 0.802125 1.00000000
:BAN00020: 20 0.751327 0.811238 1.00000000
:BAN00021: 21 0.816449 0.919080 0.02868010
:BAN00022: 22 0.870736 0.932019 0.00000000
:BAN00023: 23 0.873628 0.936869 0.00000000
:BAN00024: 24 0.925832 0.986489 0.00000000
:BAN00025: 25 0.944819 1.002780 0.00000000
:BAN00026: 26 0.970538 1.031454 0.00000000
Energy to separate low and high energystates: 0.32044
Thanks in advance
Hülya Gürçay
Peter Blaha <peter.bl...@tuwien.ac.at
<mailto:peter.bl...@tuwien.ac.at>>, 21 Haz 2023 Çar, 11:12 tarihinde
şunu yazdı:
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 insulator you can also
check if there is a :GAP line (only with TETRA).
Am 21.06.2023 um 06:18 schrieb Hülya Gürçay:
Dear WIEN2k users,
I made optimisation for MnVZrP , i found the equilibrium lattice
parameter 6.07 A,
I used this lattice parameter in SCF calculation,
I copied this SCF file to a new folder and plotted Band and DOS
graphs through the interface.
In the band graph, there is a gap in the spin down channel and the
material is semi-metal, while in the DOS graph, metal appears in
both the spin up and spin down channels.
I both plotted in eV and Ry units,
How can i fix this incompatibility?
XC: GGA-PBE
K points: 20,20,20
Rkmax:8; Lmax:12,
Cc: 0.0001; Ec:0.00001
This material has been calculated before with different code ,
here
https://pubs.rsc.org/en/content/articlelanding/2020/ra/d0ra04633g
<https://pubs.rsc.org/en/content/articlelanding/2020/ra/d0ra04633g>
Sincerely,
Hülya
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