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= 0.37500 0.31818 0.00000 2646 :RKM : MATRIX SIZE 718LOs: 98 RKM= 8.00 WEIGHT= 4.00 PGR: EIGENVALUES ARE: :EIG00001: -6.5140949 -6.5140808 -6.5140670 -6.5140579 -6.5120041 :EIG00006: -6.5119984 -6.5116788 -6.5116681 -6.5045822 -6.5045737 :EIG00011: -6.5045420 -6.5045113 -5.7619277 -5.7619265 -3.3037068 :EIG00016: -3.3037045 -3.2772444 -3.2772433 -3.2565240 -3.2565218 :EIG00021: -1.5162171 -1.5160786 -1.5103312 -1.5102042 -1.5086016 :EIG00026: -1.5082921 -1.5054621 -1.5051942 -1.5036345 -1.5033024 :EIG00031: -1.5029003 -1.5024710 -1.5017397 -1.5016834 -1.5014043 :EIG00036: -1.5013225 -1.4991628 -1.4989898 -1.4970764 -1.4967903 :EIG00041: -0.2568827 -0.2018335 -0.1455009 -0.1041416 0.2410001 :EIG00046: 0.2933046 0.3578001 0.4385115 0.4754891 0.4780273 :EIG00051: 0.4924887 0.4959710 0.5115102 0.5158730 0.5160050 :EIG00056: 0.5299178 0.5370024 0.5514067 0.7134396 0.7260722 :EIG00061: 0.8261058 0.8451159 0.8765603 0.9252571 0.9382634 :EIG00066: 0.9897184 0.9902393 1.1067474 1.1524635 1.1705477 :EIG00071: 1.2382005 1.2797334 1.3172155 1.3407590 1.4286378 :EIG00076: 1.4553258 1.4836768 1.4903767 1.5163125 1.5630520 :EIG00081: 1.5966024 1.6013253 1.6581784 1.6893050 1.6938516 :EIG00086: 1.7357601 1.7684741 1.7847893 1.7991793 1.8210035 :EIG00091: 1.8345505 1.8638007 1.8807030 1.9172746 1.9282278 :EIG00096: 1.9363732 ******************************************************** :KPT : NUMBER OF K-POINTS: 115