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= 0.83333 0.16667 -0.16667 37 :RKM : MATRIX SIZE 348LOs: 30 RKM= 8.50 WEIGHT=24.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3881780 -0.7890498 -0.6634594 -0.5902051 -0.4838730 :EIG00006: -0.3066187 0.3311428 0.4806293 0.4812238 0.5407540 :EIG00011: 0.5631070 0.5870023 0.8501939 0.8538494 0.8702383 :EIG00016: 0.8926090 0.9068849 0.9225333 0.9780176 1.0490510 :EIG00021: 1.2017179 1.2746731 1.3834527 1.4512904 1.5729186 :EIG00026: 1.7719458 1.9008599 1.9480811 2.0495682 2.0738365 :EIG00031: 2.3558938 2.4458984 2.5302758 2.6241674 2.6524064 :EIG00036: 2.8757713 2.9153158 3.0839409 3.1827053 3.2117100 :EIG00041: 3.2150769 3.3453687 3.3890564 3.4122425 3.4556217 :EIG00046: 3.5802596 3.7826917 3.8356744 3.9304366 3.9764473 :EIG00051: 4.0390791 4.0730765 4.1479464 4.1980075 4.2320030 :EIG00056: 4.3378990 4.4501752 4.5098924 4.5980900 4.7029758 :EIG00061: 4.7259277 4.8216512 4.8900558 4.8981758 4.9231067 ******************************************************** :KPT : NUMBER OF K-POINTS: 1