ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :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)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715175 -3.5715175 -3.5630487 -3.5630487 -3.5593680 :EIG00006: -3.5574878 -3.1218973 -3.1218377 -3.1213828 -3.1213618 :EIG00011: -3.1209824 -3.1209824 -3.1209346 -3.1209346 -3.1202758 :EIG00016: -3.1202325 -0.6606794 -0.5692767 -0.0391721 0.0780175 :EIG00021: 0.0947340 0.0947340 0.1503534 0.1592854 0.1592854 :EIG00026: 0.2836786 0.2865753 0.3283406 0.3442091 0.3442091 :EIG00031: 0.3774019 0.4275582 0.5277356 0.5277356 0.5881776 :EIG00036: 0.7358489 0.7979948 0.8920885 0.8920885 0.9149844 :EIG00041: 1.2867434 1.3448692 1.3578078 1.3699834 1.3755168 :EIG00046: 1.3789797 1.3789797 1.4300562 1.4677982 1.4677982 :EIG00051: 1.5871046 1.5871046 1.6774310 1.7094424 1.8902844 :EIG00056: 1.9661199 ******************************************************** :KPT : NUMBER OF K-POINTS: 819