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)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 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)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 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 Li :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)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504425 -3.5504425 -3.5424639 -3.5424639 -3.5408596 :EIG00006: -3.5390497 -2.9736703 -2.9733026 -2.1787179 -2.1786654 :EIG00011: -2.1781318 -2.1779772 -2.1772032 -2.1772032 -2.1770710 :EIG00016: -2.1770710 -2.1760835 -2.1760461 -0.4963280 -0.3971049 :EIG00021: -0.0042677 0.0928167 0.1389465 0.1389465 0.1747699 :EIG00026: 0.2345844 0.2345844 0.2748032 0.2943054 0.3494310 :EIG00031: 0.3573881 0.3573881 0.3963830 0.4764498 0.5780039 :EIG00036: 0.5780039 0.6146003 0.7296430 0.7630809 0.8250422 :EIG00041: 0.8250422 0.8258123 0.9270811 1.0975146 1.1368310 :EIG00046: 1.1368310 1.1624800 1.2066616 1.2195539 1.2195539 :EIG00051: 1.3338909 1.3739624 1.5009860 1.5082347 1.5082347 :EIG00056: 1.6336796 1.6336796 1.6419245 1.7083010 1.7083010 :EIG00061: 1.7564681 1.7744705 1.8146223 1.9698119 ******************************************************** :KPT : NUMBER OF K-POINTS: 728