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)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 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)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 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)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 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: -3.2417479 -3.2417479 -3.2364886 -3.2364886 -3.2162958 :EIG00006: -3.2150848 -1.7084252 -1.6909242 -0.7846283 -0.6776349 :EIG00011: -0.5201721 -0.5201721 -0.4933926 -0.4850812 -0.4850812 :EIG00016: -0.3928303 -0.2103667 -0.1069317 0.2666683 0.2976654 :EIG00021: 0.3159076 0.3159076 0.3259573 0.3723139 0.3768098 :EIG00026: 0.3768098 0.4290631 0.4290631 0.4425808 0.4425808 :EIG00031: 0.4619452 0.5768499 0.6188380 0.6272802 0.6466163 :EIG00036: 0.6466163 0.6766267 0.7350489 0.7967370 0.8032011 :EIG00041: 0.8315300 0.8315300 0.8619986 0.8717135 0.8717135 :EIG00046: 0.8825419 0.8825419 0.8832321 0.8872614 0.8944185 :EIG00051: 0.8944185 0.9007141 0.9082326 0.9082326 0.9159201 :EIG00056: 0.9167188 0.9397003 0.9669067 0.9878621 1.0270175 :EIG00061: 1.0398164 1.1003247 1.1170918 1.1230028 1.1230028 :EIG00066: 1.1245707 1.1245707 1.2243548 1.2940795 1.2940795 :EIG00071: 1.3088081 1.3895860 1.4491768 1.4491768 1.4969391 :EIG00076: 1.5085638 1.5220436 1.5632339 1.6877871 1.6877871 :EIG00081: 1.7142257 1.7436478 1.7436478 1.9115840 1.9444902 :EIG00086: 1.9444902 1.9654306 1.9940889 1.9940889 ******************************************************** :KPT : NUMBER OF K-POINTS: 330