ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :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)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :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)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6540 E(BOTTOM)= -2.166 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1560076 -4.1560076 -4.1552466 -4.1552466 -4.1549684 :EIG00006: -4.1542464 -1.6229920 -1.6073541 -0.7127980 -0.6409209 :EIG00011: -0.6409209 -0.6277197 -0.6277197 -0.6273093 -0.4539974 :EIG00016: -0.4334397 -0.4334397 -0.4134965 -0.4052168 -0.4052168 :EIG00021: 0.1165159 0.2243808 0.2243808 0.3153432 0.3153432 :EIG00026: 0.3168311 0.3168311 0.3181815 0.3274803 0.4196755 :EIG00031: 0.4211881 0.4211881 0.4774161 0.4788763 0.4788763 :EIG00036: 0.4927791 0.4927791 0.5536666 0.5602025 0.5602025 :EIG00041: 0.5710339 0.5710339 0.5792171 0.5871606 0.5945017 :EIG00046: 0.5945017 0.8043643 0.8043643 0.9045621 0.9045621 :EIG00051: 0.9562941 0.9562941 0.9584869 0.9667150 0.9739256 :EIG00056: 0.9798835 0.9816607 0.9816607 0.9845842 0.9884614 :EIG00061: 0.9928871 0.9928871 1.0047818 1.0047818 1.0356095 :EIG00066: 1.0481466 1.0481466 1.1066072 1.1113231 1.1113231 :EIG00071: 1.1308436 1.2357135 1.2357135 1.3847126 1.5415396 :EIG00076: 1.7010295 1.7010295 1.7096617 1.7290781 1.7902112 :EIG00081: 1.7902112 1.8166012 1.8733685 1.9233342 1.9233342 :EIG00086: 2.0363473 2.0363473 2.0489304 2.0582733 2.0582733 :EIG00091: 2.0885795 2.2773156 2.2773156 2.3489619 2.3799147 :EIG00096: 2.3889104 2.3928570 2.3928570 2.4699056 2.4699056 :EIG00101: 2.6099897 2.6099897 2.6297348 2.6635526 2.7856968 :EIG00106: 2.7856968 2.8618559 2.8664513 2.8759935 2.8759935 :EIG00111: 2.9219610 2.9219610 2.9672048 ******************************************************** :KPT : NUMBER OF K-POINTS: 170