ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.4223 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.4223 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 G :RKM : MATRIX SIZE 683LOs: 96 RKM= 8.00 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -5.7252623 -5.7252524 -3.2446562 -3.2446486 -3.2397237 :EIG00006: -3.2397057 -3.2142452 -3.2142204 -1.9877505 -1.9874307 :EIG00011: -1.9839651 -1.9835343 -1.9834141 -1.9833890 -1.9816215 :EIG00016: -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 :EIG00021: -1.9771838 -1.9771042 -1.9768814 -1.9766405 -1.9749847 :EIG00026: -1.9743678 -1.9733395 -1.9728597 -0.4316691 -0.2458497 :EIG00031: -0.1726615 -0.1375032 0.1669328 0.2360081 0.3284333 :EIG00036: 0.3652458 0.3895662 0.4289756 0.5073124 0.5345246 :EIG00041: 0.5447924 0.5459461 0.5822388 0.6096775 0.6101872 :EIG00046: 0.6156724 0.7444366 0.8075709 0.9348973 0.9741361 :EIG00051: 0.9750754 0.9879360 1.0928774 1.0976365 1.1206338 :EIG00056: 1.2480804 1.2864316 1.4363164 1.4382560 1.4820317 :EIG00061: 1.4910960 1.5164449 1.5634593 1.5743499 1.6125953 :EIG00066: 1.6379488 1.6725329 1.6858292 1.7096423 1.8102287 :EIG00071: 1.8250380 1.8469446 1.8596195 1.8684399 1.8799766 :EIG00076: 1.9446518 ******************************************************** :KPT : NUMBER OF K-POINTS: 4999