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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9750 E(BOTTOM)= -2.030 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 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)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 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)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3473429 -3.3473429 -3.3432390 -3.3432390 -3.3376438 :EIG00006: -3.3367723 -1.9686946 -1.9684522 -1.9679168 -1.9679168 :EIG00011: -1.9678595 -1.9678595 -1.9677016 -1.9676817 -1.9668915 :EIG00016: -1.9668458 -1.7311339 -1.7144672 -0.7939990 -0.6958785 :EIG00021: -0.5449120 -0.5449120 -0.5185238 -0.5098543 -0.5098543 :EIG00026: -0.4254643 -0.2544776 -0.1729295 0.2469946 0.2824497 :EIG00031: 0.2864520 0.3042292 0.3042292 0.3375823 0.3375823 :EIG00036: 0.3430904 0.3924670 0.4131222 0.4131222 0.4139903 :EIG00041: 0.4139903 0.4900010 0.5277822 0.5291989 0.5557895 :EIG00046: 0.5557895 0.5702479 0.6799396 0.7542511 0.7542511 :EIG00051: 0.7581436 0.7835500 0.8345111 0.8348609 0.8365455 :EIG00056: 0.8483529 0.8483529 0.8573287 0.8573287 0.8591647 :EIG00061: 0.8624096 0.8670684 0.8670684 0.8744478 0.8829925 :EIG00066: 0.8829925 0.9004493 0.9362589 0.9634127 0.9931622 :EIG00071: 1.0109505 1.0595044 1.0800918 1.0869558 1.0869558 :EIG00076: 1.1078169 1.1078169 1.1830925 1.2508647 1.2508647 :EIG00081: 1.2674648 1.3574139 1.4378433 1.4617271 1.4617271 :EIG00086: 1.5264856 1.5313115 1.5703429 1.5762622 1.5762622 :EIG00091: 1.6788871 1.6788871 1.6922457 1.7607896 1.8687775 :EIG00096: 1.9084200 1.9084200 1.9482598 1.9675614 1.9675614 :EIG00101: 1.9687357 1.9910170 ******************************************************** :KPT : NUMBER OF K-POINTS: 735