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= 0.33333 0.40909 0.00000 2416 :RKM : MATRIX SIZE 718LOs: 98 RKM= 7.99 WEIGHT= 4.00 PGR: EIGENVALUES ARE: :EIG00001: -6.5140929 -6.5140855 -6.5140662 -6.5140606 -6.5120022 :EIG00006: -6.5119991 -6.5116736 -6.5116683 -6.5045766 -6.5045679 :EIG00011: -6.5045399 -6.5045169 -5.7619275 -5.7619267 -3.3037065 :EIG00016: -3.3037045 -3.2772441 -3.2772431 -3.2565227 -3.2565211 :EIG00021: -1.5162098 -1.5161151 -1.5103149 -1.5102781 -1.5085815 :EIG00026: -1.5083879 -1.5054022 -1.5052064 -1.5034895 -1.5031680 :EIG00031: -1.5030188 -1.5025800 -1.5016456 -1.5015542 -1.5014161 :EIG00036: -1.5013883 -1.4990834 -1.4989089 -1.4970950 -1.4968582 :EIG00041: -0.2506864 -0.2148423 -0.1367679 -0.1094856 0.2641347 :EIG00046: 0.3027627 0.3730946 0.4243781 0.4520090 0.4553372 :EIG00051: 0.4925683 0.4949373 0.5129855 0.5160653 0.5198638 :EIG00056: 0.5259814 0.5424609 0.5499690 0.7023326 0.7095277 :EIG00061: 0.8414929 0.8503855 0.8738564 0.8938618 0.9643324 :EIG00066: 0.9889447 1.0098663 1.0844561 1.1565736 1.1687536 :EIG00071: 1.2660105 1.2990417 1.3326795 1.3722275 1.4639049 :EIG00076: 1.4752654 1.4885130 1.4921244 1.5455950 1.5861472 :EIG00081: 1.6021940 1.6063106 1.6268011 1.6582196 1.6641070 :EIG00086: 1.7053613 1.7253462 1.7373691 1.7561040 1.7669839 :EIG00091: 1.7857361 1.8173207 1.9147257 1.9299267 1.9436395 :EIG00096: 1.9637337 ******************************************************** :KPT : NUMBER OF K-POINTS: 115