LDA+U potential added for atom type 1 L= 2 spin up ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.4029 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3310 APW+lo :E0_0001: E( 0)= -5.7640 E(BOTTOM)= -5.772 E(TOP)= -5.756 LOCAL ORBITAL :E1_0001: E( 1)= 0.4390 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.309 E(TOP)= -3.261 LOCAL ORBITAL :E2_0001: E( 2)= 0.5080 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sb :e__0002: OVERALL ENERGY PARAMETER IS 0.4029 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3790 APW+lo :E0_0002: E( 0)= -0.0850 LOCAL ORBITAL :E1_0002: E( 1)= 0.4130 APW+lo :E1_0002: E( 1)= -6.5150 E(BOTTOM)= -6.537 E(TOP)= -6.493 LOCAL ORBITAL :E2_0002: E( 2)= 0.4760 APW+lo :E2_0002: E( 2)= -1.5040 LOCAL ORBITAL K= 0.50000 0.50000 0.33333 3581 :RKM : MATRIX SIZE 710LOs: 98 RKM= 7.97 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -6.5141924 -6.5141924 -6.5141687 -6.5141687 -6.5119875 :EIG00006: -6.5119875 -6.5116732 -6.5116732 -6.5045438 -6.5045438 :EIG00011: -6.5045340 -6.5045340 -5.7618646 -5.7618646 -3.3046080 :EIG00016: -3.3046080 -3.2771481 -3.2771481 -3.2564348 -3.2564348 :EIG00021: -1.5119194 -1.5119194 -1.5105744 -1.5105744 -1.5073486 :EIG00026: -1.5073486 -1.5043914 -1.5043914 -1.5037222 -1.5037222 :EIG00031: -1.5032664 -1.5032664 -1.5022636 -1.5022636 -1.5004464 :EIG00036: -1.5004464 -1.4985418 -1.4985418 -1.4970427 -1.4970427 :EIG00041: -0.1148924 -0.1148924 -0.0420701 -0.0420701 0.3030263 :EIG00046: 0.3030263 0.3377826 0.3377826 0.4429460 0.4429460 :EIG00051: 0.4514937 0.4514937 0.4918681 0.4918681 0.4976973 :EIG00056: 0.4976973 0.5507130 0.5507130 0.6562579 0.6562579 :EIG00061: 0.7180739 0.7180739 0.7605961 0.7605961 0.8662041 :EIG00066: 0.8662041 1.0020965 1.0020965 1.0773793 1.0773793 :EIG00071: 1.1752156 1.1752156 1.1985526 1.1985526 1.3530994 :EIG00076: 1.3530994 1.3666857 1.3666857 1.6254158 1.6254158 :EIG00081: 1.6443696 1.6443696 1.6943887 1.6943887 1.7444452 :EIG00086: 1.7444452 1.8541082 1.8541082 1.9541445 1.9541445 ******************************************************** :KPT : NUMBER OF K-POINTS: 8