ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :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)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 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 Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252052 -3.4252052 -3.4187133 -3.4187133 -3.4186288 :EIG00006: -3.4171913 -2.4782160 -2.0547673 -2.0547673 -2.0546472 :EIG00011: -2.0546472 -2.0545900 -2.0537244 -2.0533065 -2.0532691 :EIG00016: -2.0524634 -2.0522037 -1.0825212 -1.0825212 -1.0812910 :EIG00021: -0.3961945 -0.2535266 0.0990842 0.2382843 0.2510135 :EIG00026: 0.2510135 0.3006668 0.3413126 0.3413126 0.4098405 :EIG00031: 0.4167655 0.4628034 0.4818052 0.4818052 0.5102711 :EIG00036: 0.6163645 0.6658002 0.6658002 0.7163362 0.7707398 :EIG00041: 0.8424683 0.8547641 0.8591228 0.8877708 0.8877708 :EIG00046: 0.9090669 1.1133460 1.1964664 1.1964664 1.2130260 :EIG00051: 1.2539163 1.2539163 1.4579203 1.4732451 1.4738741 :EIG00056: 1.4738741 1.4876806 1.5587141 1.6444202 1.6869537 :EIG00061: 1.8240711 1.8338585 1.8985405 1.8985405 1.9211233 :EIG00066: 1.9211233 ******************************************************** :KPT : NUMBER OF K-POINTS: 726