ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :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)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 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)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187387 -3.3187387 -3.3136332 -3.3136332 -3.3050734 :EIG00006: -3.3039261 -1.6914088 -1.6739682 -0.7677998 -0.6601835 :EIG00011: -0.5030907 -0.5030907 -0.4784124 -0.4680652 -0.4680652 :EIG00016: -0.3797343 -0.2203680 -0.1125811 0.2689984 0.3084789 :EIG00021: 0.3147582 0.3306991 0.3306991 0.3433937 0.3433937 :EIG00026: 0.3572923 0.4007526 0.4063391 0.4063391 0.4522567 :EIG00031: 0.4522567 0.5169447 0.5502327 0.5808633 0.5849667 :EIG00036: 0.5849667 0.6050021 0.7368006 0.7876940 0.8006174 :EIG00041: 0.8006174 0.8124891 0.8750151 0.8802320 0.8894124 :EIG00046: 0.8894124 0.8989176 0.8989176 0.9007445 0.9023677 :EIG00051: 0.9107508 0.9107508 0.9147570 0.9195414 0.9241137 :EIG00056: 0.9241137 0.9551463 0.9735011 1.0001512 1.0323932 :EIG00061: 1.0558390 1.0891866 1.1239780 1.1239780 1.1248314 :EIG00066: 1.1299978 1.1299978 1.2249220 1.2981516 1.2981516 :EIG00071: 1.3101978 1.3895773 1.4508931 1.4508931 1.4801713 :EIG00076: 1.5033861 1.5182809 1.5731122 1.6779127 1.6779127 :EIG00081: 1.7018810 1.7509914 1.7509914 1.9063302 1.9477145 :EIG00086: 1.9477145 1.9626276 1.9909824 1.9909824 ******************************************************** :KPT : NUMBER OF K-POINTS: 735