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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2946186 -3.2946178 -3.2939568 -3.2939558 -3.2886174 :EIG00006: -3.2886164 -3.2881126 -3.2881122 -3.2813189 -3.2807032 :EIG00011: -3.2806998 -3.2801404 -2.0544028 -2.0543230 -2.0542649 :EIG00016: -2.0541924 -2.0541345 -2.0541194 -2.0541057 -2.0541044 :EIG00021: -2.0541027 -2.0541015 -2.0539621 -2.0539592 -2.0535876 :EIG00026: -2.0535384 -2.0534602 -2.0533338 -2.0531345 -2.0530404 :EIG00031: -2.0530023 -2.0529811 -1.5165738 -1.5070402 -0.4594351 :EIG00036: -0.4589825 -0.4476600 -0.4104181 -0.4090147 -0.4090131 :EIG00041: -0.3376998 -0.2443831 -0.2242018 -0.2073452 0.1744090 :EIG00046: 0.1770404 0.2063109 0.2911828 0.3045421 0.3137634 :EIG00051: 0.3311570 0.3311601 0.3594426 0.3774997 0.3775031 :EIG00056: 0.3975230 0.4246370 0.4324545 0.4374443 0.4512755 :EIG00061: 0.4533572 0.4820097 0.5034528 0.5057825 0.5281200 :EIG00066: 0.5344087 0.5344745 0.5522787 0.5539373 0.5539376 :EIG00071: 0.5669122 0.5972621 0.6093172 0.6193192 0.7028792 :EIG00076: 0.7245555 0.7245576 0.7509108 0.7815386 0.8173670 :EIG00081: 0.8334112 0.8748013 0.9121876 0.9225217 0.9244076 :EIG00086: 0.9274852 0.9274877 0.9340779 0.9631526 0.9995290 :EIG00091: 1.0028310 1.0745781 1.0746164 1.0746175 1.1034265 :EIG00096: 1.1051084 1.1140286 1.1232639 1.1272636 1.1327527 :EIG00101: 1.1398390 1.1398396 1.1448366 1.1480987 1.1496580 :EIG00106: 1.1550460 1.1610477 1.2116755 1.2116778 1.2177453 :EIG00111: 1.2527364 1.2719448 1.3019861 1.3742732 1.3742741 :EIG00116: 1.4371367 1.4492894 1.4827243 1.5021650 1.5062955 :EIG00121: 1.5128108 1.5344128 1.5381308 1.5560835 1.5560851 :EIG00126: 1.5800420 1.6044504 1.6079385 1.6478445 1.6579398 :EIG00131: 1.7175612 1.7262645 1.7602347 1.8059402 1.8725950 :EIG00136: 1.8881940 1.9161431 1.9314881 1.9412204 ******************************************************** :KPT : NUMBER OF K-POINTS: 84