(i) I don't know Sr2CoO4, but if Co1 and Co2 are inequivalent (e.g., they have a different environment), then maybe this is not surprising.
(ii) SPIN MAGNETIC MOMENT IN CELL is the number of up-electrons minus the number of down-electrons. (iii) You can use "instgen_lapw -ask" to generate case.inst. Don't forget, before "runsp_lapw - ...", to generate the electron density: x lstart x dstart x dstart -up x dstart -dn On Wed, 2 Oct 2013, Kalpana wrote:
Dear wien-users, Using runsp_lapw -so I obtain the converged results for Sr2CoO4 doped with La to Sr-site: With U=4 eV for Co1 and Co2, I obtain their spin-moment as: :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 1.83531 :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 2.60958 orbital moment as: :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.81759 PROJECTION ON M 0.81759 :ORB002: ORBITAL MOMENT: 0.00000 0.00000 0.76033 PROJECTION ON M 0.76033 total spin-moment in a cell is: :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 4.72942 My question here are: (i) Why Co1 having less spin-moment have larger orbital moment compared to Co2 (ii) When considering the GGA+U+SOC (spin-orbit coupling), I find that the results on spin-magnetic moment in a cell significantly changes with respect to GGA+U. For example, With GGA+U ==== :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 5.00042 With GGA+U+SOC ==== :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 4.72942 Could you please clarify if the SPIN MAGNETIC MOMENT IN CELL with GGA+U+SOC calculations is the effective moment or something else because if we add. (iii) I also could not understand how to create: (a) High-spin configuration (b) Intermediate spin configuration (c) Low-spin configuration from the given case.inst for Co atoms. Please help to generate this spin-configurations! For my studied system, the case.inst file of Co atoms looks like: Co Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,0.0 N 4,-1,1.0 N 4,-1,1.0 N Co Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,0.0 N 4,-1,1.0 N 4,-1,1.0 N I need your assistance to resolve these issues... Thanks Kalpana
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