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)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3830377 -3.3823863 -3.3813931 -3.3807607 -3.3772532 :EIG00006: -3.3767412 -3.3755867 -3.3751036 -3.3721690 -3.3715853 :EIG00011: -3.3715158 -3.3709769 -2.0354782 -2.0354103 -2.0352867 :EIG00016: -2.0352611 -2.0352547 -2.0351987 -2.0351347 -2.0351265 :EIG00021: -2.0351159 -2.0351097 -2.0348990 -2.0348963 -2.0344053 :EIG00026: -2.0343926 -2.0343205 -2.0341855 -2.0341372 -2.0340861 :EIG00031: -2.0340106 -2.0339943 -1.4885715 -1.4790221 -0.4313719 :EIG00036: -0.4308172 -0.4257635 -0.3862429 -0.3806151 -0.3806079 :EIG00041: -0.3410271 -0.2410509 -0.2236723 -0.2038086 0.1555144 :EIG00046: 0.1717279 0.1822371 0.2748797 0.2869633 0.2882002 :EIG00051: 0.2956276 0.2992143 0.3264153 0.3390368 0.3550420 :EIG00056: 0.3552556 0.3710956 0.3721042 0.3844443 0.3888533 :EIG00061: 0.4296455 0.4315487 0.4348431 0.4412791 0.4537813 :EIG00066: 0.4556186 0.4732024 0.4737840 0.4927841 0.4937525 :EIG00071: 0.5154552 0.5369145 0.5465303 0.5879328 0.6940977 :EIG00076: 0.7004551 0.7013279 0.7538461 0.7670316 0.8229434 :EIG00081: 0.8281382 0.8541106 0.8795155 0.9340431 0.9342733 :EIG00086: 0.9368885 0.9403470 0.9513593 0.9724434 0.9808357 :EIG00091: 1.0270898 1.0993052 1.0994002 1.1023174 1.1053480 :EIG00096: 1.1239613 1.1332412 1.1535078 1.1545323 1.1561340 :EIG00101: 1.1595604 1.1619334 1.1619586 1.1740743 1.1776162 :EIG00106: 1.1805713 1.1886580 1.2081867 1.2084292 1.2376501 :EIG00111: 1.2603786 1.2726803 1.3127703 1.3775788 1.3775870 :EIG00116: 1.4449825 1.4465709 1.4821893 1.5005718 1.5059065 :EIG00121: 1.5097498 1.5308432 1.5423951 1.5608396 1.5611275 :EIG00126: 1.5636180 1.6005520 1.6139557 1.6342856 1.6399251 :EIG00131: 1.7237239 1.7309470 1.7606140 1.7961961 1.8691561 :EIG00136: 1.8802155 1.9236963 1.9354501 1.9371998 1.9981276 :EIG00141: 1.9982660 ******************************************************** :KPT : NUMBER OF K-POINTS: 258