[Wien] Difference in DOS and BAND graphics

Hülya Gürçay hulya.gurcay.8 at gmail.com
Wed Jun 21 06:18:51 CEST 2023


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

Sincerely,
Hülya
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