******Program DMFT: Computes Gloc and Delta for Dynamical Mean Field Theory calculation ****** CALCULATION WITH COMPLEX VECTORS CALCULATION WITH SOC VECTORS REQUIRED Running DMFT in single processor mode numkpt= 195 0.00000 0.00000 0.00000 1.00000 0.05556 0.05556 -0.05556 8.00000 0.11111 0.11111 -0.11111 8.00000 0.16667 0.16667 -0.16667 8.00000 0.22222 0.22222 -0.22222 8.00000 0.27778 0.27778 -0.27778 8.00000 0.33333 0.33333 -0.33333 8.00000 0.38889 0.38889 -0.38889 8.00000 0.44444 0.44444 -0.44444 8.00000 0.50000 0.50000 -0.50000 4.00000 0.11111 0.00000 0.00000 6.00000 0.16667 0.05556 -0.05556 24.00000 0.22222 0.11111 -0.11111 24.00000 0.27778 0.16667 -0.16667 24.00000 0.33333 0.22222 -0.22222 24.00000 0.38889 0.27778 -0.27778 24.00000 0.44444 0.33333 -0.33333 24.00000 0.50000 0.38889 -0.38889 24.00000 0.55556 0.44444 -0.44444 24.00000 0.61111 0.50000 -0.50000 24.00000 0.66667 0.55556 -0.55556 24.00000 0.72222 0.61111 -0.61111 24.00000 0.77778 0.66667 -0.66667 24.00000 0.83333 0.72222 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0.00000 6.00000 0.83333 0.05556 -0.05556 24.00000 0.88889 0.11111 -0.11111 24.00000 0.94444 0.16667 -0.16667 24.00000 1.00000 0.22222 -0.22222 12.00000 0.88889 0.00000 0.00000 6.00000 0.94444 0.05556 -0.05556 24.00000 1.00000 0.11111 -0.11111 12.00000 1.00000 0.00000 0.00000 3.00000 0.22222 0.11111 0.00000 24.00000 0.27778 0.16667 -0.05556 48.00000 0.33333 0.22222 -0.11111 48.00000 0.38889 0.27778 -0.16667 48.00000 0.44444 0.33333 -0.22222 48.00000 0.50000 0.38889 -0.27778 48.00000 0.55556 0.44444 -0.33333 48.00000 0.61111 0.50000 -0.38889 24.00000 0.33333 0.11111 0.00000 24.00000 0.38889 0.16667 -0.05556 48.00000 0.44444 0.22222 -0.11111 48.00000 0.50000 0.27778 -0.16667 48.00000 0.55556 0.33333 -0.22222 48.00000 0.61111 0.38889 -0.27778 48.00000 0.66667 0.44444 -0.33333 48.00000 0.72222 0.50000 -0.38889 48.00000 0.77778 0.55556 -0.44444 48.00000 0.83333 0.61111 -0.50000 48.00000 0.88889 0.66667 -0.55556 48.00000 0.94444 0.72222 -0.61111 48.00000 1.00000 0.77778 -0.66667 24.00000 0.44444 0.11111 0.00000 24.00000 0.50000 0.16667 -0.05556 48.00000 0.55556 0.22222 -0.11111 48.00000 0.61111 0.27778 -0.16667 48.00000 0.66667 0.33333 -0.22222 48.00000 0.72222 0.38889 -0.27778 48.00000 0.77778 0.44444 -0.33333 48.00000 0.83333 0.50000 -0.38889 48.00000 0.88889 0.55556 -0.44444 48.00000 0.94444 0.61111 -0.50000 48.00000 1.00000 0.66667 -0.55556 24.00000 0.55556 0.11111 0.00000 24.00000 0.61111 0.16667 -0.05556 48.00000 0.66667 0.22222 -0.11111 48.00000 0.72222 0.27778 -0.16667 48.00000 0.77778 0.33333 -0.22222 48.00000 0.83333 0.38889 -0.27778 48.00000 0.88889 0.44444 -0.33333 48.00000 0.94444 0.50000 -0.38889 48.00000 1.00000 0.55556 -0.44444 24.00000 0.66667 0.11111 0.00000 24.00000 0.72222 0.16667 -0.05556 48.00000 0.77778 0.22222 -0.11111 48.00000 0.83333 0.27778 -0.16667 48.00000 0.88889 0.33333 -0.22222 48.00000 0.94444 0.38889 -0.27778 48.00000 1.00000 0.44444 -0.33333 24.00000 0.77778 0.11111 0.00000 24.00000 0.83333 0.16667 -0.05556 48.00000 0.88889 0.22222 -0.11111 48.00000 0.94444 0.27778 -0.16667 48.00000 1.00000 0.33333 -0.22222 24.00000 0.88889 0.11111 0.00000 24.00000 0.94444 0.16667 -0.05556 48.00000 1.00000 0.22222 -0.11111 24.00000 1.00000 0.11111 0.00000 12.00000 0.44444 0.22222 0.00000 24.00000 0.50000 0.27778 -0.05556 48.00000 0.55556 0.33333 -0.11111 48.00000 0.61111 0.38889 -0.16667 48.00000 0.66667 0.44444 -0.22222 48.00000 0.72222 0.50000 -0.27778 24.00000 0.55556 0.22222 0.00000 24.00000 0.61111 0.27778 -0.05556 48.00000 0.66667 0.33333 -0.11111 48.00000 0.72222 0.38889 -0.16667 48.00000 0.77778 0.44444 -0.22222 48.00000 0.83333 0.50000 -0.27778 48.00000 0.88889 0.55556 -0.33333 48.00000 0.94444 0.61111 -0.38889 48.00000 1.00000 0.66667 -0.44444 24.00000 0.66667 0.22222 0.00000 24.00000 0.72222 0.27778 -0.05556 48.00000 0.77778 0.33333 -0.11111 48.00000 0.83333 0.38889 -0.16667 48.00000 0.88889 0.44444 -0.22222 48.00000 0.94444 0.50000 -0.27778 48.00000 1.00000 0.55556 -0.33333 24.00000 0.77778 0.22222 0.00000 24.00000 0.83333 0.27778 -0.05556 48.00000 0.88889 0.33333 -0.11111 48.00000 0.94444 0.38889 -0.16667 48.00000 1.00000 0.44444 -0.22222 24.00000 0.88889 0.22222 0.00000 24.00000 0.94444 0.27778 -0.05556 48.00000 1.00000 0.33333 -0.11111 24.00000 1.00000 0.22222 0.00000 12.00000 0.66667 0.33333 0.00000 24.00000 0.72222 0.38889 -0.05556 48.00000 0.77778 0.44444 -0.11111 48.00000 0.83333 0.50000 -0.16667 24.00000 0.77778 0.33333 0.00000 24.00000 0.83333 0.38889 -0.05556 48.00000 0.88889 0.44444 -0.11111 48.00000 0.94444 0.50000 -0.16667 48.00000 1.00000 0.55556 -0.22222 24.00000 0.88889 0.33333 0.00000 24.00000 0.94444 0.38889 -0.05556 48.00000 1.00000 0.44444 -0.11111 24.00000 1.00000 0.33333 0.00000 12.00000 0.88889 0.44444 0.00000 24.00000 0.94444 0.50000 -0.05556 24.00000 1.00000 0.44444 0.00000 12.00000 -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = PuO2 LATTICE = F LATTICE CONSTANTS ARE = 10.2007460 10.2007460 10.2007460 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA IORD= 48 BR1, BR2 0.61595 0.00000 0.00000 -0.61595 0.61595 0.61595 0.00000 0.61595 0.00000 0.61595 -0.61595 0.61595 0.00000 0.00000 0.61595 0.61595 0.61595 -0.61595 Energy window: 0.3500 < E < 1.232 Projected density of states calculation for 1 atoms --------- atom 1 ------------- l= 3 qsplit= 4 Symmetrization over eq. k-points is performed ********** Start Reading Cix file ************* Correlated block number 1 Correlated index= 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 Real part of unitary matrix= 0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Imaginary part of unitary matrix= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 At least one transformation matrix is not Identity Magnetic system with s-o coupling; M theta, phi: 0.0000 0.0000 Inside ROTDEF Operation 1 transforms atom 1 from first atom 1 Operation 1 transforms atom 2 from first atom 2 Operation 3 transforms atom 3 from first atom 2 Actual position of atom 1 is: 0.000000 0.000000 0.000000 Actual position of atom 2 is: 0.250000 0.250000 0.250000 Actual position of atom 3 is: -0.250000 -0.250000 -0.250000 SPIN COORD SYSTEM: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 in global cartezian coordinates: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1 0.000000000000000E+000 1.00000000000000 in global cartezian coordinates: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 ____________________________ in spin coordinates: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 2 1.57079632679490 0.000000000000000E+000 symm. operation 2 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 ____________________________ in spin coordinates: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 3 0.000000000000000E+000 1.00000000000000 in global cartezian coordinates: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 ____________________________ in spin coordinates: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 4 1.57079632679490 0.000000000000000E+000 symm. operation 4 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 ____________________________ in spin coordinates: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 5 -1.57079632679490 1.00000000000000 in global cartezian coordinates: 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 ____________________________ in spin coordinates: 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 6 NaN 0.000000000000000E+000 symm. operation 6 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 ____________________________ in spin coordinates: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 7 1.57079632679490 -1.00000000000000 in global cartezian coordinates: 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 ____________________________ in spin coordinates: 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 8 NaN 0.000000000000000E+000 symm. operation 8 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 ____________________________ in spin coordinates: 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 9 1.57079632679490 0.000000000000000E+000 symm. operation 9 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 ____________________________ in spin coordinates: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 10 1.57079632679490 0.000000000000000E+000 symm. operation 10 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 ____________________________ in spin coordinates: 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 11 1.57079632679490 0.000000000000000E+000 symm. operation 11 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 ____________________________ in spin coordinates: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 12 1.57079632679490 0.000000000000000E+000 symm. operation 12 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 ____________________________ in spin coordinates: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 13 4.71238898038469 -1.00000000000000 in global cartezian coordinates: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 ____________________________ in spin coordinates: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 14 1.57079632679490 1.00000000000000 in global cartezian coordinates: 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 ____________________________ in spin coordinates: 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 15 NaN 0.000000000000000E+000 symm. operation 15 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 ____________________________ in spin coordinates: 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 16 NaN 0.000000000000000E+000 symm. operation 16 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 ____________________________ in spin coordinates: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 17 3.14159274101257 1.00000000000000 in global cartezian coordinates: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 ____________________________ in spin coordinates: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 18 6.28318539460237 -1.00000000000000 in global cartezian coordinates: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 ____________________________ in spin coordinates: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 19 1.57079632679490 0.000000000000000E+000 symm. operation 19 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 ____________________________ in spin coordinates: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 20 1.57079632679490 0.000000000000000E+000 symm. operation 20 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 ____________________________ in spin coordinates: 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 21 1.57079632679490 0.000000000000000E+000 symm. operation 21 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 ____________________________ in spin coordinates: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 22 1.57079632679490 0.000000000000000E+000 symm. operation 22 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 ____________________________ in spin coordinates: 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 23 1.57079632679490 0.000000000000000E+000 symm. operation 23 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 ____________________________ in spin coordinates: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 24 1.57079632679490 0.000000000000000E+000 symm. operation 24 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 ____________________________ in spin coordinates: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 25 1.57079632679490 0.000000000000000E+000 symm. operation 25 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ____________________________ in spin coordinates: 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 26 1.57079632679490 0.000000000000000E+000 symm. operation 26 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 ____________________________ in spin coordinates: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 27 1.57079632679490 0.000000000000000E+000 symm. operation 27 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ____________________________ in spin coordinates: 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 28 1.57079632679490 0.000000000000000E+000 symm. operation 28 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 ____________________________ in spin coordinates: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 29 1.57079632679490 0.000000000000000E+000 symm. operation 29 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 ____________________________ in spin coordinates: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 30 1.57079632679490 0.000000000000000E+000 symm. operation 30 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 31 6.28318539460237 -1.00000000000000 in global cartezian coordinates: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 32 3.14159274101257 1.00000000000000 in global cartezian coordinates: 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 ____________________________ in spin coordinates: 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 33 NaN 0.000000000000000E+000 symm. operation 33 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 ____________________________ in spin coordinates: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 34 NaN 0.000000000000000E+000 symm. operation 34 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 35 1.57079632679490 1.00000000000000 in global cartezian coordinates: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 36 4.71238898038469 -1.00000000000000 in global cartezian coordinates: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 ____________________________ in spin coordinates: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 37 1.57079632679490 0.000000000000000E+000 symm. operation 37 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ____________________________ in spin coordinates: 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 38 1.57079632679490 0.000000000000000E+000 symm. operation 38 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 ____________________________ in spin coordinates: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 39 1.57079632679490 0.000000000000000E+000 symm. operation 39 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ____________________________ in spin coordinates: 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 40 1.57079632679490 0.000000000000000E+000 symm. operation 40 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 ____________________________ in spin coordinates: 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 41 NaN 0.000000000000000E+000 symm. operation 41 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 42 1.57079632679490 -1.00000000000000 in global cartezian coordinates: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 ____________________________ in spin coordinates: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 43 NaN 0.000000000000000E+000 symm. operation 43 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 44 -1.57079632679490 1.00000000000000 in global cartezian coordinates: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 ____________________________ in spin coordinates: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 45 1.57079632679490 0.000000000000000E+000 symm. operation 45 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 ____________________________ in spin coordinates: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 46 3.14159265358979 -1.00000000000000 in global cartezian coordinates: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 ____________________________ in spin coordinates: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 47 1.57079632679490 0.000000000000000E+000 symm. operation 47 removed !!!! so-det= 0.000000000000000E+000 in global cartezian coordinates: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 48 3.14159265358979 -1.00000000000000 Original and SO-compatible symops changed: 48 16 EF finally set to 10.7623744305000 ********** Information about the atomic index arrays ************ iatom= 1 isort= 1 2 2 csort= 1 0 maxucase= 1 icase, iucase, jatom, latom= 1 1 1 1 ***** Arrays for correlated blocks ****** norbitals= 1 maxdim2= 14 iorbital( 1, 1)= 1 cix( 1, 1)= 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 10 10 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 11 11 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 12 12 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 13 13 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 14 14 cixdim( 1)=14 noccur( 1, 1)= 6 noccur( 2, 1)= 8 iSx( 1, 1)= 1 iSx( 2, 1)= 2 iSx( 3, 1)= 3 iSx( 4, 1)= 4 iSx( 5, 1)= 5 iSx( 6, 1)= 6 iSx( 7, 1)= 7 iSx( 8, 1)= 8 iSx( 9, 1)= 9 iSx(10, 1)= 10 iSx(11, 1)= 11 iSx(12, 1)= 12 iSx(13, 1)= 13 iSx(14, 1)= 14 nindo( 1)= 14 CF for iorb1= 1 iorb2= 1 0.92582010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.37796447 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.84515425 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.53452248 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.75592895 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.65465367 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.65465367 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.75592895 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.53452248 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.84515425 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.37796447 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.92582010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.37796447 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.92582010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.53452248 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.84515425 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.65465367 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.75592895 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.75592895 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.65465367 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.84515425 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.53452248 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.92582010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.37796447 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Calculation for atom 1 which has iucase= 1 ATPAR for spin up ATOMIC PARAMETERS FOR Pu ENERGY PARAMETERS ARE 0.30 -0.60 0.41 0.67 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.579522E+00 0.531185E+00 0.441381E-01 -0.277387E+00 1 0.241174E+00 -0.386508E+00 -0.236337E+00 -0.385063E+00 2 -0.534690E+00 0.123775E-02 0.113300E+00 0.344269E+00 3 -0.166900E+00 0.189126E+00 0.487192E+00 0.551935E+00 LO COEFFICIENT: l,A,B,C 0 0.32266 -4.23638 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.24829 0.00000 0.87035 0.00000 LO COEFFICIENT: l,A,B,C 1 0.96333 0.98305 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.05431 0.00000 -1.05225 0.00000 LO COEFFICIENT: l,A,B,C 1 3.67661 0.00000 0.00000 -4.37894 LO COEFFICIENT: l,A,B,C 2 0.85880 4.05289 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.97772 0.33494 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Pu ENERGY PARAMETERS ARE 0.30 -0.60 0.41 0.67 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.579522E+00 0.531185E+00 0.441381E-01 -0.277387E+00 1 0.241174E+00 -0.386508E+00 -0.236337E+00 -0.385063E+00 2 -0.534690E+00 0.123775E-02 0.113300E+00 0.344269E+00 3 -0.166900E+00 0.189126E+00 0.487192E+00 0.551935E+00 LO COEFFICIENT: l,A,B,C 0 0.32266 -4.23638 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.24829 0.00000 0.87035 0.00000 LO COEFFICIENT: l,A,B,C 1 0.96333 0.98305 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.05431 0.00000 -1.05225 0.00000 LO COEFFICIENT: l,A,B,C 1 3.67661 0.00000 0.00000 -4.37894 LO COEFFICIENT: l,A,B,C 2 0.85880 4.05289 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.97772 0.33494 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.418427720743967 1 1 1 2 1.00000000000000 1 3 1 2 0.418427720743967 1 1 2 1 1.00000000000000 1 3 2 1 0.418427720743967 1 1 2 2 1.00000000000000 1 3 2 2 0.418427720743967 2 2 1 1 4.991904966441269E-002 2 3 1 1 -0.197351919624380 2 2 1 2 4.991904966441269E-002 2 3 1 2 -0.197351919624380 2 2 2 1 4.991904966441269E-002 2 3 2 1 -0.197351919624380 2 2 2 2 4.991904966441269E-002 2 3 2 2 -0.197351919624380 3 1 1 1 0.418427720743967 3 2 1 1 -0.197351919624380 3 3 1 1 1.00000000000000 3 1 1 2 0.418427720743967 3 2 1 2 -0.197351919624380 3 3 1 2 1.00000000000000 3 1 2 1 0.418427720743967 3 2 2 1 -0.197351919624380 3 3 2 1 1.00000000000000 3 1 2 2 0.418427720743967 3 2 2 2 -0.197351919624380 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.964042196920723 1 4 1 1 0.984262505109329 1 1 1 2 1.00000000000000 1 3 1 2 0.964042196920723 1 4 1 2 0.984262505109329 1 1 2 1 1.00000000000000 1 3 2 1 0.964042196920723 1 4 2 1 0.984262505109329 1 1 2 2 1.00000000000000 1 3 2 2 0.964042196920723 1 4 2 2 0.984262505109329 2 2 1 1 7.449044260293668E-002 2 3 1 1 7.248617477345590E-002 2 4 1 1 2.493729423107427E-002 2 2 1 2 7.449044260293668E-002 2 3 1 2 7.248617477345590E-002 2 4 1 2 2.493729423107427E-002 2 2 2 1 7.449044260293668E-002 2 3 2 1 7.248617477345590E-002 2 4 2 1 2.493729423107427E-002 2 2 2 2 7.449044260293668E-002 2 3 2 2 7.248617477345590E-002 2 4 2 2 2.493729423107427E-002 3 1 1 1 0.964042196920723 3 2 1 1 7.248617477345590E-002 3 3 1 1 1.00000000000000 3 4 1 1 0.973763108736449 3 1 1 2 0.964042196920723 3 2 1 2 7.248617477345590E-002 3 3 1 2 1.00000000000000 3 4 1 2 0.973763108736449 3 1 2 1 0.964042196920723 3 2 2 1 7.248617477345590E-002 3 3 2 1 1.00000000000000 3 4 2 1 0.973763108736449 3 1 2 2 0.964042196920723 3 2 2 2 7.248617477345590E-002 3 3 2 2 1.00000000000000 3 4 2 2 0.973763108736449 4 1 1 1 0.984262505109329 4 2 1 1 2.493729423107427E-002 4 3 1 1 0.973763108736449 4 4 1 1 1.00000000000000 4 1 1 2 0.984262505109329 4 2 1 2 2.493729423107427E-002 4 3 1 2 0.973763108736449 4 4 1 2 1.00000000000000 4 1 2 1 0.984262505109329 4 2 2 1 2.493729423107427E-002 4 3 2 1 0.973763108736449 4 4 2 1 1.00000000000000 4 1 2 2 0.984262505109329 4 2 2 2 2.493729423107427E-002 4 3 2 2 0.973763108736449 4 4 2 2 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 1.00000000000000 1 1 2 1 1.00000000000000 1 1 2 2 1.00000000000000 2 2 1 1 1.597851258834420E-002 2 2 1 2 1.597851258834420E-002 2 2 2 1 1.597851258834420E-002 2 2 2 2 1.597851258834420E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 1.00000000000000 1 1 2 1 1.00000000000000 1 1 2 2 1.00000000000000 2 2 1 1 0.392857931323616 2 2 1 2 0.392857931323616 2 2 2 1 0.392857931323616 2 2 2 2 0.392857931323616 Saving potential parameters for atom 1 into 1 ATOM= 2 left out ATPAR for spin up ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.57 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.234466E+00 0.284760E+00 0.411665E+00 0.505070E+00 1 0.364586E+00 -0.169134E+00 -0.357378E+00 -0.480588E+00 2 0.840670E+00 0.684453E+00 -0.736133E-01 -0.340245E+00 3 0.988247E+00 0.134604E+01 -0.473345E-01 -0.302918E+00 LO COEFFICIENT: l,A,B,C 0 0.96830 0.55150 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.40470 0.00000 0.61892 0.00000 LO COEFFICIENT: l,A,B,C 1 0.92021 0.93877 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.57 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.341903E+00 0.560064E+00 0.187409E+00 0.382245E+00 1 0.579337E+00 -0.238337E+00 -0.113390E+00 -0.360142E+00 2 -0.736118E+00 -0.726525E+00 -0.375752E-01 0.283113E+00 3 -0.795368E+00 -0.669388E+00 0.963079E-01 0.377350E+00 LO COEFFICIENT: l,A,B,C 0 0.95158 1.73603 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.92718 0.00000 -1.90233 0.00000 LO COEFFICIENT: l,A,B,C 1 0.88329 4.51295 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.904584279706614 1 1 1 2 0.622063370557277 1 2 1 2 2.653619023440194E-003 1 3 1 2 0.615832968136593 1 1 2 1 0.622063370557277 1 2 2 1 -0.253438572262202 1 3 2 1 0.315764583913281 1 1 2 2 1.00000000000000 1 3 2 2 0.986085697473508 2 2 1 1 0.205119841200924 2 3 1 1 0.192875408088437 2 1 1 2 -0.253438572262202 2 2 1 2 5.650086437536484E-002 2 3 1 2 -0.196881128889790 2 1 2 1 2.653619023440194E-003 2 2 2 1 5.650086437536484E-002 2 3 2 1 5.346685768505358E-002 2 2 2 2 3.135662736860735E-002 2 3 2 2 2.942798989016775E-002 3 1 1 1 0.904584279706614 3 2 1 1 0.192875408088437 3 3 1 1 1.00000000000000 3 1 1 2 0.315764583913281 3 2 1 2 5.346685768505358E-002 3 3 1 2 0.361535017152786 3 1 2 1 0.615832968136593 3 2 2 1 -0.196881128889790 3 3 2 1 0.361535017152786 3 1 2 2 0.986085697473508 3 2 2 2 2.942798989016775E-002 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.614099759868431 1 4 1 1 0.703837353004400 1 1 1 2 0.578741993246191 1 2 1 2 8.464494717599380E-003 1 3 1 2 0.614099759868431 1 4 1 2 0.703837353004400 1 1 2 1 0.578741993246191 1 2 2 1 -0.299304988408835 1 3 2 1 0.677852183161342 1 4 2 1 0.726698805320559 1 1 2 2 1.00000000000000 1 3 2 2 0.677852183161342 1 4 2 2 0.726698805320559 2 2 1 1 0.173861235819747 2 3 1 1 -6.882211757861635E-002 2 4 1 1 -0.105156230396587 2 1 1 2 -0.299304988408835 2 2 1 2 2.060736563762039E-002 2 3 1 2 -6.882211757861635E-002 2 4 1 2 -0.105156230396587 2 1 2 1 8.464494717599380E-003 2 2 2 1 2.060736563762039E-002 2 3 2 1 5.482779786231171E-002 2 4 2 1 3.701557076409139E-002 2 2 2 2 1.079173372665286E-002 2 3 2 2 5.482779786231171E-002 2 4 2 2 3.701557076409139E-002 3 1 1 1 0.614099759868431 3 2 1 1 -6.882211757861635E-002 3 3 1 1 0.879745444836748 3 4 1 1 0.856346381721680 3 1 1 2 0.677852183161342 3 2 1 2 5.482779786231171E-002 3 3 1 2 0.879745444836748 3 4 1 2 0.856346381721680 3 1 2 1 0.614099759868431 3 2 2 1 -6.882211757861635E-002 3 3 2 1 0.879745444836748 3 4 2 1 0.856346381721680 3 1 2 2 0.677852183161342 3 2 2 2 5.482779786231171E-002 3 3 2 2 0.879745444836748 3 4 2 2 0.856346381721680 4 1 1 1 0.703837353004400 4 2 1 1 -0.105156230396587 4 3 1 1 0.856346381721680 4 4 1 1 0.879077665375083 4 1 1 2 0.726698805320559 4 2 1 2 3.701557076409139E-002 4 3 1 2 0.856346381721680 4 4 1 2 0.879077665375083 4 1 2 1 0.703837353004400 4 2 2 1 -0.105156230396587 4 3 2 1 0.856346381721680 4 4 2 1 0.879077665375083 4 1 2 2 0.726698805320559 4 2 2 2 3.701557076409139E-002 4 3 2 2 0.856346381721680 4 4 2 2 0.879077665375083 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 -0.555067310193147 1 2 1 2 -0.166984055242788 1 1 2 1 -0.555067310193147 1 2 2 1 4.120024049223354E-002 1 1 2 2 1.00000000000000 2 2 1 1 4.930381658057653E-003 2 1 1 2 4.120024049223354E-002 2 2 1 2 -8.354741684502230E-003 2 1 2 1 -0.166984055242788 2 2 2 1 -8.354741684502230E-003 2 2 2 2 4.403347172920848E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 -0.965582814514828 1 2 1 2 2.536950726360338E-002 1 1 2 1 -0.965582814514828 1 2 2 1 -8.582426474047897E-003 1 1 2 2 1.00000000000000 2 2 1 1 1.603276855408469E-003 2 1 1 2 -8.582426474047897E-003 2 2 1 2 -3.409902934837265E-003 2 1 2 1 2.536950726360338E-002 2 2 2 1 -3.409902934837265E-003 2 2 2 2 9.771848377972408E-003 pr_proc=195 tot-k=195 ------------------------------------------------------------------------------ ----------------- SELF ENERGY AND ITS STRUCTURE ------------------------------ pr_proc=195 tot-k=195 =====>>> CPU TIME SUMMARY TOTAL : 374.4