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)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 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)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 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 Sr1 :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)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839017 -3.4839017 -3.4791941 -3.4791941 -3.4732804 :EIG00006: -3.4722650 -2.0988859 -2.0988192 -2.0979669 -2.0979384 :EIG00011: -2.0978413 -2.0978413 -2.0977875 -2.0977875 -2.0965877 :EIG00016: -2.0965801 -2.0872213 -2.0826217 -1.3187508 -1.2843616 :EIG00021: -0.7668924 -0.7668924 -0.7626621 -0.7591511 -0.7591511 :EIG00026: -0.7488428 -0.4060024 -0.3169792 0.0156868 0.0183445 :EIG00031: 0.0183445 0.0391962 0.1087281 0.1087281 0.1355596 :EIG00036: 0.1761382 0.2072970 0.2072970 0.2522767 0.2774296 :EIG00041: 0.2774296 0.3558004 0.3926448 0.3947944 0.4222043 :EIG00046: 0.4222043 0.4386400 0.5191837 0.6254676 0.6254676 :EIG00051: 0.6770752 0.6781862 0.7129136 0.7231587 0.8581759 :EIG00056: 0.8863598 0.9141665 0.9265023 0.9314562 0.9534310 :EIG00061: 0.9534310 0.9553741 0.9752423 0.9752423 1.0668414 :EIG00066: 1.0668414 1.0900002 1.1743888 1.2648311 1.2648311 :EIG00071: 1.2707939 1.3248438 1.4000639 1.4472409 1.4522326 :EIG00076: 1.4522326 1.4640658 1.4640658 1.5429535 1.6150121 :EIG00081: 1.6232036 1.7366678 1.7366678 1.7552019 1.8074458 :EIG00086: 1.8136719 1.8136719 1.8223258 1.8752946 1.9959640 ******************************************************** :KPT : NUMBER OF K-POINTS: 840