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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