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)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 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)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 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 Na :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)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970064 -3.5970064 -3.5918030 -3.5918030 -3.5870113 :EIG00006: -3.5858769 -3.4738333 -3.4735522 -2.2206999 -2.2205850 :EIG00011: -2.2199904 -2.2199691 -2.2199475 -2.2199475 -2.2198573 :EIG00016: -2.2198573 -2.2189627 -2.2189245 -1.4116340 -1.4116340 :EIG00021: -1.4104055 -1.4100465 -1.4100465 -1.4087624 -0.5270386 :EIG00026: -0.4353778 -0.0143267 0.0532477 0.0977973 0.0977973 :EIG00031: 0.1388299 0.1765803 0.1765803 0.2458989 0.2478426 :EIG00036: 0.2870083 0.3135502 0.3135502 0.3300934 0.4281394 :EIG00041: 0.4752784 0.5163770 0.5163770 0.6301214 0.6611230 :EIG00046: 0.7265438 0.7983322 0.7983322 0.8242847 0.9734679 :EIG00051: 1.0542423 1.1097769 1.1259645 1.1259645 1.1567288 :EIG00056: 1.1567288 1.2010076 1.2391349 1.2898528 1.4046525 :EIG00061: 1.4046525 1.4630306 1.4630306 1.4714067 1.5007731 :EIG00066: 1.5787924 1.5993800 1.6442022 1.6442022 1.7027741 :EIG00071: 1.7305998 1.8856668 1.9289770 1.9375185 1.9375185 ******************************************************** :KPT : NUMBER OF K-POINTS: 840