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)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 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)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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: -3.4924751 -3.4924751 -3.4837651 -3.4837651 -3.4781384 :EIG00006: -3.4762007 -3.1593236 -3.1592268 -3.1589076 -3.1588885 :EIG00011: -3.1577760 -3.1577760 -3.1577433 -3.1577433 -3.1569623 :EIG00016: -3.1569223 -0.6717235 -0.5837652 -0.0339980 0.1100635 :EIG00021: 0.1248892 0.1248892 0.1648716 0.1648716 0.2160115 :EIG00026: 0.3389506 0.3458929 0.4019300 0.4030349 0.4030349 :EIG00031: 0.4255796 0.4525575 0.5507541 0.5507541 0.5886122 :EIG00036: 0.7609202 0.8143826 0.8998354 0.8998354 0.9189781 :EIG00041: 1.2815385 1.3460197 1.3508335 1.3644538 1.3772513 :EIG00046: 1.3961483 1.3961483 1.4262456 1.4585065 1.4585065 :EIG00051: 1.5778497 1.5778497 1.6796686 1.7154154 1.8870014 :EIG00056: 1.9725987 ******************************************************** :KPT : NUMBER OF K-POINTS: 385