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)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :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)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991906 -5.0991559 -3.4997227 -3.4997227 -3.4936243 :EIG00006: -3.4936243 -3.4920718 -3.4907357 -2.6569565 -2.6569565 :EIG00011: -2.6567374 -2.6567374 -2.6544396 -2.6541463 -1.2935242 :EIG00016: -1.2933398 -1.2928458 -1.2925739 -1.2923220 -1.2923220 :EIG00021: -1.2919771 -1.2919771 -1.2914050 -1.2913486 -0.3411751 :EIG00026: -0.1913419 0.0510886 0.1606362 0.2197799 0.2197799 :EIG00031: 0.2367414 0.3188413 0.3269256 0.3269256 0.3349334 :EIG00036: 0.3939212 0.4073283 0.4073283 0.4360138 0.5386668 :EIG00041: 0.6562553 0.6798230 0.6798230 0.7232560 0.7357751 :EIG00046: 0.8017349 0.8206410 0.8206410 0.9997952 1.0036407 :EIG00051: 1.0964319 1.1740856 1.1740856 1.2265462 1.2309154 :EIG00056: 1.3162484 1.3192223 1.3192223 1.5213251 1.5213251 :EIG00061: 1.5232857 1.5232857 1.5713141 1.6142811 1.6515112 :EIG00066: 1.6515112 1.6726964 1.7212786 1.7273354 1.8539532 :EIG00071: 1.9641143 ******************************************************** :KPT : NUMBER OF K-POINTS: 728