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)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735