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)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 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)= -1.9800 E(BOTTOM)= -2.040 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: -3.3448085 -3.3448085 -3.3407034 -3.3407034 -3.3350333 :EIG00006: -3.3341611 -1.9699213 -1.9696791 -1.9691074 -1.9691074 :EIG00011: -1.9690505 -1.9690505 -1.9689347 -1.9689148 -1.9680722 :EIG00016: -1.9680268 -1.7318562 -1.7151837 -0.7947593 -0.6966945 :EIG00021: -0.5456717 -0.5456717 -0.5191395 -0.5106077 -0.5106077 :EIG00026: -0.4260653 -0.2542667 -0.1730904 0.2467119 0.2831011 :EIG00031: 0.2856356 0.3034952 0.3034952 0.3387586 0.3387586 :EIG00036: 0.3440082 0.3948014 0.4135129 0.4135129 0.4141022 :EIG00041: 0.4141022 0.4921655 0.5303177 0.5307291 0.5575897 :EIG00046: 0.5575897 0.5727156 0.6798252 0.7548506 0.7548506 :EIG00051: 0.7580821 0.7830738 0.8340979 0.8356133 0.8365100 :EIG00056: 0.8476142 0.8476142 0.8566570 0.8566570 0.8584360 :EIG00061: 0.8619249 0.8664075 0.8664075 0.8737537 0.8822653 :EIG00066: 0.8822653 0.8996910 0.9359922 0.9628316 0.9929174 :EIG00071: 1.0101674 1.0600291 1.0796949 1.0869787 1.0869787 :EIG00076: 1.1075341 1.1075341 1.1827752 1.2506590 1.2506590 :EIG00081: 1.2673693 1.3575668 1.4378256 1.4616567 1.4616567 :EIG00086: 1.5271336 1.5308293 1.5705741 1.5768039 1.5768039 :EIG00091: 1.6784326 1.6784326 1.6931500 1.7609386 1.8689681 :EIG00096: 1.9086541 1.9086541 1.9480346 1.9673886 1.9673886 :EIG00101: 1.9685293 1.9909555 ******************************************************** :KPT : NUMBER OF K-POINTS: 735