ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515353 -3.3515353 -3.3464701 -3.3464701 -3.3436196 :EIG00006: -3.3425228 -2.0038304 -2.0036910 -2.0036235 -2.0036235 :EIG00011: -2.0036092 -2.0036092 -2.0029486 -2.0028825 -2.0025721 :EIG00016: -2.0024879 -1.4593012 -0.3991796 -0.3563065 -0.3563065 :EIG00021: -0.3072874 -0.1707667 0.2060705 0.3169426 0.3315529 :EIG00026: 0.3315529 0.3795706 0.3923966 0.3923966 0.4763457 :EIG00031: 0.4851626 0.5277320 0.5409013 0.5409013 0.5723602 :EIG00036: 0.6226005 0.7287642 0.7391592 0.7391592 0.7964492 :EIG00041: 0.8581998 0.8920856 0.9174132 0.9655935 0.9655935 :EIG00046: 0.9799085 1.1265952 1.1265952 1.1381575 1.1575190 :EIG00051: 1.1853780 1.1857889 1.1882971 1.1882971 1.2399513 :EIG00056: 1.2399513 1.2903570 1.4066700 1.4066700 1.4821829 :EIG00061: 1.5310964 1.5606409 1.5681587 1.5759451 1.5759451 :EIG00066: 1.6393172 1.9016120 1.9039686 ******************************************************** :KPT : NUMBER OF K-POINTS: 75