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 0.02355 0.00000 0.00013 0.00000 0.00332 0.00000 0.02574 0.00000 0.00165 0.00000 0.00013 0.00000 0.01322 0.00000 0.00013 0.00000 0.00165 0.00000 0.02574 0.00000 0.00332 0.00000 0.00013 0.00000 0.02355 Density matrix, imag part 0.00000 0.00000 -0.00113 0.00000 -0.00504 0.00000 0.00000 0.00000 0.00258 0.00000 0.00113 0.00000 0.00000 0.00000 -0.00113 0.00000 -0.00258 0.00000 0.00000 0.00000 0.00504 0.00000 0.00113 0.00000 0.00000 _______________________________________ UPUP block: REAL: 0.02355 0.00000 0.00013 0.00000 0.00332 0.00000 0.02574 0.00000 0.00165 0.00000 0.00013 0.00000 0.01322 0.00000 0.00013 0.00000 0.00165 0.00000 0.02574 0.00000 0.00332 0.00000 0.00013 0.00000 0.02355 IMAG: 0.00000 0.00000 -0.00113 0.00000 -0.00504 0.00000 0.00000 0.00000 0.00258 0.00000 0.00113 0.00000 0.00000 0.00000 -0.00113 0.00000 -0.00258 0.00000 0.00000 0.00000 0.00504 0.00000 0.00113 0.00000 0.00000 :TRA001: TRACE of UPUP MATRIX= 0.11180 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 -0.11180 PROJECTION ON M -0.11180 REL= T =====>>> CPU TIME SUMMARY TOTAL : 0.3 ... 100. PERCENT