MAGNETIC SYSTEM WITHOUT SPIN-ORBIT COUPLING ATOMS AND ORB. NUMBERS TO BE CONSIDERED: ATOM TYPE 1 L: 2 -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LATTICE = P LATTICE CONSTANTS ARE = 11.0223950 12.3542740 6.0420210 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA BR1, BR2 0.57004 0.00000 0.00000 0.57004 0.00000 0.00000 0.00000 0.50858 0.00000 0.00000 0.50858 0.00000 0.00000 0.00000 1.03991 0.00000 0.00000 1.03991 alpha test 1.57079632679490 1.57079632679490 1.57079632679490 SO= F WEIGHTS READ ******************************************** :JATOM= 1 REL= T ATPAR for spin up ATOMIC PARAMETERS FOR Fe ENERGY PARAMETERS ARE 0.33 0.44 0.51 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441732E+00 0.116130E+00 0.130482E+00 0.327911E+00 1 0.523002E+00 0.645248E-01 -0.988731E-01 -0.318136E+00 2 0.145950E+00 -0.123302E+00 -0.671937E+00 -0.528777E+00 3 0.703422E+00 0.682209E+00 -0.603865E-01 -0.286025E+00 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95327 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04436 0.00000 0.99852 0.00000 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33138 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07116 0.00000 0.99392 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21181 0.00000 0.00000 ****************************************** LL= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 1.09299473193525 DENSITY MATRIX: -------------------------------------------- SYMMETRIZATION OF THE DENSITY MATRIX: 2 1 1 2 2 1 1 2 2 euler-locrot: 0.0 0.0 0.0 product Usym*Coupl after densmat 0.02500 0.00000 -0.00117 0.00000 0.00087 0.00000 0.02904 0.00000 0.00234 0.00000 -0.00117 0.00000 0.01407 0.00000 -0.00117 0.00000 0.00234 0.00000 0.02904 0.00000 0.00087 0.00000 -0.00117 0.00000 0.02500 Density matrix, imag part 0.00000 0.00000 -0.00150 0.00000 -0.00613 0.00000 0.00000 0.00000 0.00301 0.00000 0.00150 0.00000 0.00000 0.00000 -0.00150 0.00000 -0.00301 0.00000 0.00000 0.00000 0.00613 0.00000 0.00150 0.00000 0.00000 _______________________________________ UPUP block: REAL: 0.02500 0.00000 -0.00117 0.00000 0.00087 0.00000 0.02904 0.00000 0.00234 0.00000 -0.00117 0.00000 0.01407 0.00000 -0.00117 0.00000 0.00234 0.00000 0.02904 0.00000 0.00087 0.00000 -0.00117 0.00000 0.02500 IMAG: 0.00000 0.00000 -0.00150 0.00000 -0.00613 0.00000 0.00000 0.00000 0.00301 0.00000 0.00150 0.00000 0.00000 0.00000 -0.00150 0.00000 -0.00301 0.00000 0.00000 0.00000 0.00613 0.00000 0.00150 0.00000 0.00000 :TRA001: TRACE of UPUP MATRIX= 0.12215 0.00000 0.000000 0.000000 0.000000 Lx,Ly,Lz in global orthog. system :POM001UP:Partial ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000 :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000 :SPI001: SPIN MOMENT: 0.00000 0.00000 -0.12215 PROJECTION ON M -0.12215 REL= T =====>>> CPU TIME SUMMARY TOTAL : 0.3 ... 100. PERCENT