Dear Wien users, I calculated DOS of a perovskite-type oxide, LaCoO3(R-3C). For simple spin-polarized calculation, I got substantially the same DOS output with WIEN2k ver.09.1 and ver.14.2 using the same input parameters.
But when I used LDA+U(SIC) method to improve the description of Co 3d electrons after the calculation without LDA+U converged, the DOS with WIEN2k ver. 14.2 was different from the one with WIEN2k ver. 09.1. The difference is most clearly observed in the PDOS for Co-dz2 down-spin. For example, the peak of the PDOS from WIEN2k ver.14.2 and 09.1 locate at the Fermi level and 1 eV, respectively, with the U of 2.7 eV. Moreover, the PDOS from ver.14.2 stays at the Fermi level regardless of the U value (ranging between 2.7 eV and 7.5 eV), while the one from ver.09.1 well responds to the U value, shifting to higher energy with the U. With ver.14.2, a similar PDOS sticking to the Fermi level is observed also for Co(dx2y2-dxy) and (dxz-dyz) in up-spin. My question: Why were the DOS's different between WIEN2k ver. 09.1 and WIEN2k ver. 14.2 although I used the same input parameters ? Some of the input information is attached below. I would appreciate if you could give me some advices or comments. Sincerely, Taro ---------------------------------------------------------------------------------- The input files and parameters are following: case.struct: Space group: R-3c Lattice parameters in bohr a=b=10.2849 c=24.741924 α=β=90 γ=120 Inequivalent Atoms: 3 Atom 1: La RMT=2.37 Pos 1: x=y=z=0.25 Pos 2: x=y=z=0.75 Atom 2:Co RMT=1.87 Pos 1: x=y=z=0 Pos 2: x=y=z=0.5 Atom 3: O RMT=1.65 Pos 1: x=0.20030001 y=0.2997 z=0.75 Pos 2: x=0.75 y=0.20030001 z=0.2997 Pos 3: x=0.2997 y=0.75 z=0.20030001 Pos 4: x=0.79969999 y=0.7003 z=0.25 Pos 5: x=0.25 y=0.79969999 z=0.7003 Pos 6: x=0.7003 y=0.25 z=0.79969999 ---------------------------------------------------------------------------------- Initialize Calc.: x nn: distance factor = 2 inst_gen: u(default) case.in1: nband = 106 emax = 2.5(WIEN2k ver. 09.1) de = 2.0(WIEN2k ver. 14.2)(because of EF = 0.5) case.in1_st: nband = 106 emax = 2.5(WIEN2k ver. 09.1) de = 2.0(WIEN2k ver. 14.2)(because of EF = 0.5) case.in2: EMIN = -9.0 case.in2_st: EMIN = -9.0 case.in2_ls: EMIN = -9.0 case.inm: BROYD/PRATT scheme = MSEC1 mixing factor = 0.05 k points: 10000 command: runsp_lapw -ec 0.00001 -cc 0.00001 -i 200 -p ---------------------------------------------------------------------------------- For LDA+U method: case.indm: -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 2 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index case.inorb: 1 1 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 2 1 2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.1985 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 command: runsp_lapw -ec 0.00001 -cc 0.00001 -i 200 -p -orb _______________________________________________ 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