ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4430 E(BOTTOM)= -2.960 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6020 E(BOTTOM)= -1.108 E(TOP)= -0.096 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.33333 0.33333 -0.33333 5 :RKM : MATRIX SIZE 338LOs: 30 RKM= 8.42 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3912427 -0.7601536 -0.5676343 -0.5676343 -0.5605448 :EIG00006: -0.3606235 0.3784797 0.3784797 0.4646739 0.5116873 :EIG00011: 0.5477195 0.5477195 0.8663647 0.8704959 0.8704959 :EIG00016: 0.8904674 0.9425208 0.9425208 0.9497398 1.1168699 :EIG00021: 1.1168699 1.2115468 1.4394018 1.5118323 1.5118323 :EIG00026: 1.5954878 1.9899908 1.9899908 2.2988240 2.2988240 :EIG00031: 2.3890033 2.5227407 2.5439374 2.5439374 2.6935630 :EIG00036: 2.6935630 2.9135454 3.1956382 3.2584726 3.2584726 :EIG00041: 3.3379455 3.3910798 3.3910798 3.4981533 3.4992681 :EIG00046: 3.5208124 3.5208124 3.6479866 3.7898094 3.7898094 :EIG00051: 3.9638720 3.9638720 4.0928677 4.2737687 4.2737687 :EIG00056: 4.4320252 4.4394156 4.5407440 4.5886818 4.5886818 :EIG00061: 4.6573376 4.6573376 4.7555929 4.8587877 4.8675761 :EIG00066: 4.8675761 4.9999762 4.9999762 ******************************************************** :KPT : NUMBER OF K-POINTS: 1