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 <hulya.gurca...@gmail.com>, 21 Haz 2023 Çar, 11:48 tarihinde şunu yazdı: > 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>, 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 >> >> Sincerely, >> Hülya >> >> _______________________________________________ >> Wien mailing >> listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> -- >> ----------------------------------------------------------------------- >> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-158801165300 >> Email: peter.bl...@tuwien.ac.at >> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at >> ------------------------------------------------------------------------- >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >
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