ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :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)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849943 -3.3849943 -3.3799917 -3.3799917 -3.3767357 :EIG00006: -3.3756538 -2.0031820 -2.0031706 -2.0031706 -2.0031606 :EIG00011: -2.0031606 -2.0031194 -2.0022890 -2.0022324 -2.0021621 :EIG00016: -2.0020850 -1.4607991 -0.4017589 -0.3577407 -0.3577407 :EIG00021: -0.3150908 -0.1766428 0.1964812 0.2980442 0.3115078 :EIG00026: 0.3115078 0.3516407 0.3780075 0.3780075 0.4540904 :EIG00031: 0.4580080 0.4968457 0.5173571 0.5173571 0.5407607 :EIG00036: 0.6199740 0.7191088 0.7257066 0.7257066 0.7897245 :EIG00041: 0.8522322 0.8795392 0.9020938 0.9596159 0.9596159 :EIG00046: 0.9784304 1.1287860 1.1331916 1.1331916 1.1676884 :EIG00051: 1.1895641 1.1952235 1.1960115 1.1960115 1.2329058 :EIG00056: 1.2329058 1.2870726 1.4078274 1.4078274 1.4771192 :EIG00061: 1.5350415 1.5642242 1.5782596 1.5904213 1.5904213 :EIG00066: 1.6492609 1.8968583 1.9006306 ******************************************************** :KPT : NUMBER OF K-POINTS: 726