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)= -3.2525 E(BOTTOM)= -3.290 E(TOP)= -3.215 LOCAL ORBITAL :E2_0001: E( 2)= 0.5500 E(BOTTOM)= 0.310 E(TOP)= 0.790 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)= -1.9900 E(BOTTOM)= -2.050 E(TOP)= -1.930 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)= -0.7700 E(BOTTOM)= -1.270 E(TOP)= -0.270 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)= -1.7600 E(BOTTOM)= -2.430 E(TOP)= -1.090 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.4100 E(BOTTOM)= -1.390 E(TOP)= 0.570 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.250 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: -3.2548315 -3.2548315 -3.2505819 -3.2505819 -3.2386629 :EIG00006: -3.2377416 -1.9829683 -1.9827176 -1.9821310 -1.9821167 :EIG00011: -1.9819828 -1.9819828 -1.9819303 -1.9819303 -1.9809494 :EIG00016: -1.9809067 -1.7514119 -1.7346746 -0.8142668 -0.7168349 :EIG00021: -0.5653958 -0.5653958 -0.5366619 -0.5302738 -0.5302738 :EIG00026: -0.4425207 -0.2453167 -0.1702692 0.2371220 0.2657536 :EIG00031: 0.2848185 0.2848185 0.3021749 0.3629275 0.3629275 :EIG00036: 0.3751047 0.4166788 0.4166788 0.4423047 0.4423047 :EIG00041: 0.4686198 0.5601893 0.5878129 0.6125718 0.6237637 :EIG00046: 0.6237637 0.6570230 0.6806522 0.7608026 0.7697631 :EIG00051: 0.7858842 0.7858842 0.8132371 0.8274022 0.8274022 :EIG00056: 0.8324179 0.8375935 0.8375935 0.8381588 0.8475285 :EIG00061: 0.8475285 0.8514144 0.8519794 0.8637495 0.8637495 :EIG00066: 0.8752772 0.8809975 0.9270168 0.9491812 0.9859493 :EIG00071: 0.9908763 1.0719818 1.0792774 1.0871996 1.0871996 :EIG00076: 1.0994512 1.0994512 1.1777395 1.2482437 1.2482437 :EIG00081: 1.2666554 1.3612344 1.4411789 1.4594959 1.4594959 :EIG00086: 1.5194052 1.5443501 1.5773293 1.5913795 1.5913795 :EIG00091: 1.6696906 1.6696906 1.7131870 1.7656998 1.8724493 :EIG00096: 1.9127134 1.9127134 1.9439472 1.9632817 1.9647865 :EIG00101: 1.9647865 1.9872403 ******************************************************** :KPT : NUMBER OF K-POINTS: 180