ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401953 -3.6401953 -3.6334176 -3.6334176 -3.6279503 :EIG00006: -3.6264596 -2.1735102 -2.1733599 -2.1729621 -2.1729621 :EIG00011: -2.1728937 -2.1728937 -2.1723448 -2.1723166 -2.1718390 :EIG00016: -2.1717774 -1.8277834 -0.6217625 -0.6100057 -0.6100057 :EIG00021: -0.4977821 -0.3871270 0.0138118 0.0575480 0.0907974 :EIG00026: 0.0907974 0.1032854 0.1875327 0.1875327 0.2278458 :EIG00031: 0.2507277 0.2596347 0.3045684 0.3357937 0.3357937 :EIG00036: 0.5063285 0.5571395 0.5571395 0.6214870 0.6780445 :EIG00041: 0.7196025 0.7767828 0.7860607 0.8964821 0.8964821 :EIG00046: 0.9782691 1.0165235 1.1124547 1.1124547 1.1410204 :EIG00051: 1.1766160 1.1766160 1.2379830 1.2586947 1.3678214 :EIG00056: 1.3678214 1.3715280 1.3807169 1.4343568 1.6628031 :EIG00061: 1.6969453 1.7314372 1.7445733 1.7445733 1.8019284 :EIG00066: 1.8019284 1.8131194 1.8489488 1.9446424 1.9446424 ******************************************************** :KPT : NUMBER OF K-POINTS: 726