ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :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)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 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)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4679616 -4.4679557 -4.3968000 -1.6281797 -1.6165800 :EIG00006: -0.7256474 -0.6072024 -0.6018248 -0.5757533 -0.4178262 :EIG00011: -0.4057259 -0.4041475 -0.3966194 -0.3713273 -0.3229475 :EIG00016: 0.3018681 0.3181304 0.3565985 0.4153748 0.4220269 :EIG00021: 0.4411311 0.4893269 0.4894602 0.5001585 0.5182736 :EIG00026: 0.5306737 0.5337683 0.5463293 0.5493039 0.5988692 :EIG00031: 0.6129441 0.6198090 0.8415530 0.8960650 0.9142554 :EIG00036: 0.9494097 0.9517944 0.9530584 0.9633735 0.9651609 :EIG00041: 0.9671143 0.9712003 0.9716703 0.9786554 0.9807516 :EIG00046: 0.9899204 0.9908036 0.9992580 1.0253888 1.0646467 :EIG00051: 1.1048394 1.1107716 1.1148902 1.1156538 1.1763448 :EIG00056: 1.2256085 1.2516988 1.3255101 1.5899398 1.6319325 :EIG00061: 1.6940265 1.7234297 1.8330925 1.8508689 1.8860718 :EIG00066: 1.9007938 1.9992629 ******************************************************** :KPT : NUMBER OF K-POINTS: 99