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)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 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: -4.1563310 -4.1563310 -4.1555599 -4.1555599 -4.1552430 :EIG00006: -4.1545165 -1.6229991 -1.6073620 -0.7127429 -0.6408588 :EIG00011: -0.6408588 -0.6276633 -0.6276633 -0.6272445 -0.4540008 :EIG00016: -0.4334374 -0.4334374 -0.4135015 -0.4052195 -0.4052195 :EIG00021: 0.1165353 0.2242755 0.2242755 0.3152525 0.3152525 :EIG00026: 0.3168633 0.3168633 0.3181012 0.3275234 0.4194599 :EIG00031: 0.4209429 0.4209429 0.4774759 0.4786755 0.4786755 :EIG00036: 0.4928161 0.4928161 0.5537255 0.5602370 0.5602370 :EIG00041: 0.5710860 0.5710860 0.5792846 0.5870567 0.5943825 :EIG00046: 0.5943825 0.8042650 0.8042650 0.9045666 0.9045666 :EIG00051: 0.9562851 0.9562851 0.9584778 0.9667055 0.9739212 :EIG00056: 0.9798789 0.9816536 0.9816536 0.9845764 0.9884547 :EIG00061: 0.9928829 0.9928829 1.0047804 1.0047804 1.0356116 :EIG00066: 1.0481520 1.0481520 1.1066093 1.1113136 1.1113136 :EIG00071: 1.1308424 1.2357102 1.2357102 1.3846750 1.5415408 :EIG00076: 1.7009971 1.7009971 1.7096741 1.7290616 1.7902380 :EIG00081: 1.7902380 1.8166279 1.8733955 1.9233534 1.9233534 :EIG00086: 2.0363499 2.0363499 2.0489074 2.0582354 2.0582354 :EIG00091: 2.0885693 2.2773146 2.2773146 2.3489488 2.3799344 :EIG00096: 2.3889047 2.3928402 2.3928402 2.4699226 2.4699226 :EIG00101: 2.6099723 2.6099723 2.6297037 2.6635423 2.7856995 :EIG00106: 2.7856995 2.8618553 2.8664583 2.8759964 2.8759964 :EIG00111: 2.9219727 2.9219727 2.9672108 ******************************************************** :KPT : NUMBER OF K-POINTS: 170