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)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 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)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 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: -3.5694219 -3.5694219 -3.5609479 -3.5609479 -3.5574054 :EIG00006: -3.5555242 -3.1243468 -3.1242863 -3.1238367 -3.1238158 :EIG00011: -3.1233435 -3.1233435 -3.1232959 -3.1232959 -3.1226098 :EIG00016: -3.1225666 -0.6613041 -0.5701074 -0.0389859 0.0791066 :EIG00021: 0.0955438 0.0955438 0.1523755 0.1593387 0.1593387 :EIG00026: 0.2854209 0.2878828 0.3304759 0.3455997 0.3455997 :EIG00031: 0.3795120 0.4271869 0.5278455 0.5278455 0.5880878 :EIG00036: 0.7364291 0.7983842 0.8923644 0.8923644 0.9150265 :EIG00041: 1.2863682 1.3448266 1.3572945 1.3694875 1.3755496 :EIG00046: 1.3797019 1.3797019 1.4298063 1.4671874 1.4671874 :EIG00051: 1.5864256 1.5864256 1.6774693 1.7094850 1.8900581 :EIG00056: 1.9657704 ******************************************************** :KPT : NUMBER OF K-POINTS: 819