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)= -3.4675 E(BOTTOM)= -3.500 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 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)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 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)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 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: -3.4689380 -3.4689380 -3.4607407 -3.4607407 -3.4585287 :EIG00006: -3.4566387 -2.9969544 -2.9965826 -2.2003150 -2.2002617 :EIG00011: -2.1998419 -2.1996889 -2.1984888 -2.1984888 -2.1983573 :EIG00016: -2.1983573 -2.1973636 -2.1973265 -0.4955351 -0.4023406 :EIG00021: 0.0011883 0.1326712 0.1794118 0.1794118 0.2430186 :EIG00026: 0.2523406 0.2523406 0.3258776 0.3562316 0.4122155 :EIG00031: 0.4122155 0.4255259 0.4740813 0.4769396 0.5992773 :EIG00036: 0.5992773 0.6129043 0.7582869 0.7764119 0.8267039 :EIG00041: 0.8267039 0.8285258 0.9278392 1.0831533 1.1342773 :EIG00046: 1.1342773 1.1662483 1.2005317 1.2167925 1.2167925 :EIG00051: 1.3280595 1.3715563 1.5023786 1.5053276 1.5053276 :EIG00056: 1.6298333 1.6298333 1.6602366 1.7200927 1.7200927 :EIG00061: 1.7579293 1.7819684 1.8200796 1.9567628 ******************************************************** :KPT : NUMBER OF K-POINTS: 330