******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= 72 0.00000 0.00000 0.00000 1.00000 0.08333 0.08333 -0.08333 8.00000 0.16667 0.16667 -0.16667 8.00000 0.25000 0.25000 -0.25000 8.00000 0.33333 0.33333 -0.33333 8.00000 0.41667 0.41667 -0.41667 8.00000 0.50000 0.50000 -0.50000 4.00000 0.16667 0.00000 0.00000 6.00000 0.25000 0.08333 -0.08333 24.00000 0.33333 0.16667 -0.16667 24.00000 0.41667 0.25000 -0.25000 24.00000 0.50000 0.33333 -0.33333 24.00000 0.58333 0.41667 -0.41667 24.00000 0.66667 0.50000 -0.50000 24.00000 0.75000 0.58333 -0.58333 24.00000 0.83333 0.66667 -0.66667 24.00000 0.91667 0.75000 -0.75000 24.00000 1.00000 0.83333 -0.83333 12.00000 0.33333 0.00000 0.00000 6.00000 0.41667 0.08333 -0.08333 24.00000 0.50000 0.16667 -0.16667 24.00000 0.58333 0.25000 -0.25000 24.00000 0.66667 0.33333 -0.33333 24.00000 0.75000 0.41667 -0.41667 24.00000 0.83333 0.50000 -0.50000 24.00000 0.91667 0.58333 -0.58333 24.00000 1.00000 0.66667 -0.66667 12.00000 0.50000 0.00000 0.00000 6.00000 0.58333 0.08333 -0.08333 24.00000 0.66667 0.16667 -0.16667 24.00000 0.75000 0.25000 -0.25000 24.00000 0.83333 0.33333 -0.33333 24.00000 0.91667 0.41667 -0.41667 24.00000 1.00000 0.50000 -0.50000 12.00000 0.66667 0.00000 0.00000 6.00000 0.75000 0.08333 -0.08333 24.00000 0.83333 0.16667 -0.16667 24.00000 0.91667 0.25000 -0.25000 24.00000 1.00000 0.33333 -0.33333 12.00000 0.83333 0.00000 0.00000 6.00000 0.91667 0.08333 -0.08333 24.00000 1.00000 0.16667 -0.16667 12.00000 1.00000 0.00000 0.00000 3.00000 0.33333 0.16667 0.00000 24.00000 0.41667 0.25000 -0.08333 48.00000 0.50000 0.33333 -0.16667 48.00000 0.58333 0.41667 -0.25000 48.00000 0.66667 0.50000 -0.33333 24.00000 0.50000 0.16667 0.00000 24.00000 0.58333 0.25000 -0.08333 48.00000 0.66667 0.33333 -0.16667 48.00000 0.75000 0.41667 -0.25000 48.00000 0.83333 0.50000 -0.33333 48.00000 0.91667 0.58333 -0.41667 48.00000 1.00000 0.66667 -0.50000 24.00000 0.66667 0.16667 0.00000 24.00000 0.75000 0.25000 -0.08333 48.00000 0.83333 0.33333 -0.16667 48.00000 0.91667 0.41667 -0.25000 48.00000 1.00000 0.50000 -0.33333 24.00000 0.83333 0.16667 0.00000 24.00000 0.91667 0.25000 -0.08333 48.00000 1.00000 0.33333 -0.16667 24.00000 1.00000 0.16667 0.00000 12.00000 0.66667 0.33333 0.00000 24.00000 0.75000 0.41667 -0.08333 48.00000 0.83333 0.50000 -0.16667 24.00000 0.83333 0.33333 0.00000 24.00000 0.91667 0.41667 -0.08333 48.00000 1.00000 0.50000 -0.16667 24.00000 1.00000 0.33333 0.00000 12.00000 1.00000 0.50000 0.00000 6.00000 -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = UO2 LATTICE = F LATTICE CONSTANTS ARE = 10.3405850 10.3405850 10.3405850 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA IORD= 48 BR1, BR2 0.60762 0.00000 0.00000 -0.60762 0.60762 0.60762 0.00000 0.60762 0.00000 0.60762 -0.60762 0.60762 0.00000 0.00000 0.60762 0.60762 0.60762 -0.60762 Energy window: 0.2198 < E < 1.543 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 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 Combined transformation (acting on k-point) for correlated atoms including users rotation and internal local rotation catom 1 atom 1 0.60762 0.00000 0.00000 0.00000 0.60762 0.00000 0.00000 0.00000 0.60762 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 11.9908323548000 ********** 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)= 2 noccur( 2, 1)= 2 noccur( 3, 1)= 2 noccur( 4, 1)= 2 noccur( 5, 1)= 2 noccur( 6, 1)= 2 noccur( 7, 1)= 2 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 Rspin for iorb= 1 angles= 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 Rspin= 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 Calculation for atom 1 which has iucase= 1 ATPAR for spin up ATOMIC PARAMETERS FOR U ENERGY PARAMETERS ARE 0.30 -0.44 0.44 0.46 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.527604E+00 0.594154E+00 0.855568E-01 -0.243952E+00 1 0.245814E+00 -0.397187E+00 -0.224003E+00 -0.368525E+00 2 -0.532442E+00 0.277881E-03 0.108731E+00 0.337190E+00 3 -0.339180E+00 0.239736E-02 0.350803E+00 0.526986E+00 LO COEFFICIENT: l,A,B,C 0 0.52156 -3.21628 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.27902 0.00000 0.82944 0.00000 LO COEFFICIENT: l,A,B,C 1 0.96094 1.05451 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.38223 0.00000 -1.37060 0.00000 LO COEFFICIENT: l,A,B,C 1 4.22564 0.00000 0.00000 -4.89119 LO COEFFICIENT: l,A,B,C 2 0.85570 4.19024 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.91131 0.88111 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR U ENERGY PARAMETERS ARE 0.30 -0.44 0.44 0.46 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.527604E+00 0.594154E+00 0.855568E-01 -0.243952E+00 1 0.245814E+00 -0.397187E+00 -0.224003E+00 -0.368525E+00 2 -0.532442E+00 0.277881E-03 0.108731E+00 0.337190E+00 3 -0.339180E+00 0.239736E-02 0.350803E+00 0.526986E+00 LO COEFFICIENT: l,A,B,C 0 0.52156 -3.21628 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.27902 0.00000 0.82944 0.00000 LO COEFFICIENT: l,A,B,C 1 0.96094 1.05451 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.38223 0.00000 -1.37060 0.00000 LO COEFFICIENT: l,A,B,C 1 4.22564 0.00000 0.00000 -4.89119 LO COEFFICIENT: l,A,B,C 2 0.85570 4.19024 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.91131 0.88111 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.505905242791053 1 1 1 2 1.00000000000000 1 3 1 2 0.505905242791053 1 1 2 1 1.00000000000000 1 3 2 1 0.505905242791053 1 1 2 2 1.00000000000000 1 3 2 2 0.505905242791053 2 2 1 1 7.037367641732005E-002 2 3 1 1 -0.225036324193391 2 2 1 2 7.037367641732005E-002 2 3 1 2 -0.225036324193391 2 2 2 1 7.037367641732005E-002 2 3 2 1 -0.225036324193391 2 2 2 2 7.037367641732005E-002 2 3 2 2 -0.225036324193391 3 1 1 1 0.505905242791053 3 2 1 1 -0.225036324193391 3 3 1 1 1.00000000000000 3 1 1 2 0.505905242791053 3 2 1 2 -0.225036324193391 3 3 1 2 1.00000000000000 3 1 2 1 0.505905242791053 3 2 2 1 -0.225036324193391 3 3 2 1 1.00000000000000 3 1 2 2 0.505905242791053 3 2 2 2 -0.225036324193391 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.977947265588264 1 4 1 1 0.986524311917311 1 1 1 2 1.00000000000000 1 3 1 2 0.977947265588264 1 4 1 2 0.986524311917311 1 1 2 1 1.00000000000000 1 3 2 1 0.977947265588264 1 4 2 1 0.986524311917311 1 1 2 2 1.00000000000000 1 3 2 2 0.977947265588264 1 4 2 2 0.986524311917311 2 2 1 1 6.888330454992331E-002 2 3 1 1 5.479174089103738E-002 2 4 1 1 2.165712263910345E-002 2 2 1 2 6.888330454992331E-002 2 3 1 2 5.479174089103738E-002 2 4 1 2 2.165712263910345E-002 2 2 2 1 6.888330454992331E-002 2 3 2 1 5.479174089103738E-002 2 4 2 1 2.165712263910345E-002 2 2 2 2 6.888330454992331E-002 2 3 2 2 5.479174089103738E-002 2 4 2 2 2.165712263910345E-002 3 1 1 1 0.977947265588264 3 2 1 1 5.479174089103738E-002 3 3 1 1 1.00000000000000 3 4 1 1 0.982357493918141 3 1 1 2 0.977947265588264 3 2 1 2 5.479174089103738E-002 3 3 1 2 1.00000000000000 3 4 1 2 0.982357493918141 3 1 2 1 0.977947265588264 3 2 2 1 5.479174089103738E-002 3 3 2 1 1.00000000000000 3 4 2 1 0.982357493918141 3 1 2 2 0.977947265588264 3 2 2 2 5.479174089103738E-002 3 3 2 2 1.00000000000000 3 4 2 2 0.982357493918141 4 1 1 1 0.986524311917311 4 2 1 1 2.165712263910345E-002 4 3 1 1 0.982357493918141 4 4 1 1 1.00000000000000 4 1 1 2 0.986524311917311 4 2 1 2 2.165712263910345E-002 4 3 1 2 0.982357493918141 4 4 1 2 1.00000000000000 4 1 2 1 0.986524311917311 4 2 2 1 2.165712263910345E-002 4 3 2 1 0.982357493918141 4 4 2 1 1.00000000000000 4 1 2 2 0.986524311917311 4 2 2 2 2.165712263910345E-002 4 3 2 2 0.982357493918141 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 1.525095155675780E-002 2 2 1 2 1.525095155675780E-002 2 2 2 1 1.525095155675780E-002 2 2 2 2 1.525095155675780E-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 0.218345422794012 2 2 1 2 0.218345422794012 2 2 2 1 0.218345422794012 2 2 2 2 0.218345422794012 Saving potential parameters for atom 1 into 1 ATOM= 2 left out ATPAR for spin up ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.60 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.227248E+00 0.270401E+00 0.421268E+00 0.506140E+00 1 0.348392E+00 -0.173020E+00 -0.366545E+00 -0.475108E+00 2 0.821526E+00 0.652630E+00 -0.742239E-01 -0.337632E+00 3 0.966111E+00 0.129058E+01 -0.477326E-01 -0.300722E+00 LO COEFFICIENT: l,A,B,C 0 0.96881 0.52261 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.45497 0.00000 0.57362 0.00000 LO COEFFICIENT: l,A,B,C 1 0.92335 0.87762 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 402.69992 0.00000 -403.57830 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.60 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.382961E+00 0.487069E+00 0.172190E+00 0.378803E+00 1 0.582394E+00 -0.211143E+00 -0.108554E+00 -0.353765E+00 2 -0.674948E+00 -0.738523E+00 -0.854289E-01 0.245796E+00 3 -0.775478E+00 -0.621154E+00 0.955468E-01 0.371767E+00 LO COEFFICIENT: l,A,B,C 0 0.93880 2.08794 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 1.24057 0.00000 -2.20434 0.00000 LO COEFFICIENT: l,A,B,C 1 0.87812 4.71110 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 3.39815 0.00000 -4.08394 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.888875408407295 1 1 1 2 0.588018175129653 1 2 1 2 6.743937354165887E-003 1 3 1 2 0.586772662297526 1 1 2 1 0.588018175129653 1 2 2 1 -0.294836561327715 1 3 2 1 0.228638149513701 1 1 2 2 1.00000000000000 1 3 2 2 0.986991362299979 2 2 1 1 0.224834632784445 2 3 1 1 0.216989201645354 2 1 1 2 -0.294836561327715 2 2 1 2 5.137136554601766E-002 2 3 1 2 -0.240965369143075 2 1 2 1 6.743937354165887E-003 2 2 2 1 5.137136554601766E-002 2 3 2 1 5.316957046752877E-002 2 2 2 2 2.721911643516267E-002 2 3 2 2 2.651592779794249E-002 3 1 1 1 0.888875408407295 3 2 1 1 0.216989201645354 3 3 1 1 1.00000000000000 3 1 1 2 0.228638149513701 3 2 1 2 5.316957046752877E-002 3 3 1 2 0.277345619484542 3 1 2 1 0.586772662297526 3 2 2 1 -0.240965369143075 3 3 2 1 0.277345619484542 3 1 2 2 0.986991362299979 3 2 2 2 2.651592779794249E-002 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.999999297185958 1 4 1 1 0.687754240266585 1 1 1 2 0.543749220009789 1 2 1 2 1.120303558576948E-002 1 3 1 2 0.617461111011342 1 4 1 2 0.687754240266585 1 1 2 1 0.543749220009789 1 2 2 1 -0.327199952485772 1 3 2 1 0.542881406397021 1 4 2 1 0.733660967137776 1 1 2 2 1.00000000000000 1 3 2 2 0.980915928554524 1 4 2 2 0.733660967137776 2 2 1 1 0.191418987904579 2 3 1 1 4.941066098097120E-004 2 4 1 1 -0.134263907172925 2 1 1 2 -0.327199952485772 2 2 1 2 2.003417049646582E-002 2 3 1 2 -0.285671515891477 2 4 1 2 -0.134263907172925 2 1 2 1 1.120303558576948E-002 2 2 2 1 2.003417049646582E-002 2 3 2 1 1.123337413273942E-002 2 4 2 1 3.714342253754443E-002 2 2 2 2 1.031389275250826E-002 2 3 2 2 1.396331083998610E-002 2 4 2 2 3.714342253754443E-002 3 1 1 1 0.999999297185958 3 2 1 1 4.941066098097120E-004 3 3 1 1 1.00000000000000 3 4 1 1 0.687266955194386 3 1 1 2 0.542881406397021 3 2 1 2 1.123337413273942E-002 3 3 1 2 0.616657000421519 3 4 1 2 0.687266955194386 3 1 2 1 0.617461111011342 3 2 2 1 -0.285671515891477 3 3 2 1 0.616657000421519 3 4 2 1 0.832292145836148 3 1 2 2 0.980915928554524 3 2 2 2 1.396331083998610E-002 3 3 2 2 1.00000000000000 3 4 2 2 0.832292145836148 4 1 1 1 0.687754240266585 4 2 1 1 -0.134263907172925 4 3 1 1 0.687266955194386 4 4 1 1 0.880366825996665 4 1 1 2 0.733660967137776 4 2 1 2 3.714342253754443E-002 4 3 1 2 0.832292145836148 4 4 1 2 0.880366825996665 4 1 2 1 0.687754240266585 4 2 2 1 -0.134263907172925 4 3 2 1 0.687266955194386 4 4 2 1 0.880366825996665 4 1 2 2 0.733660967137776 4 2 2 2 3.714342253754443E-002 4 3 2 2 0.832292145836148 4 4 2 2 0.880366825996665 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 -0.441925221805921 1 2 1 2 -0.229950468750078 1 1 2 1 -0.441925221805921 1 2 2 1 4.747368395763338E-002 1 1 2 2 1.00000000000000 2 2 1 1 5.233102732600698E-003 2 1 1 2 4.747368395763338E-002 2 2 1 2 -8.687459775327646E-003 2 1 2 1 -0.229950468750078 2 2 2 1 -8.687459775327646E-003 2 2 2 2 6.938324844337275E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 -0.966140582078934 1 2 1 2 2.508651216584885E-002 1 1 2 1 -0.966140582078934 1 2 2 1 -8.792921071791126E-003 1 1 2 2 1.00000000000000 2 2 1 1 1.702272427215066E-003 2 1 1 2 -8.792921071791126E-003 2 2 1 2 -3.555096570994361E-003 2 1 2 1 2.508651216584885E-002 2 2 2 1 -3.555096570994361E-003 2 2 2 2 9.806299388531498E-003 ------------------------------------------------------------------------------ ----------------- SELF ENERGY AND ITS STRUCTURE ------------------------------ pr_proc= 72 pr_procr= 72 tot-k= 72 pr_proc= 72 tot-k= 72 =====>>> CPU TIME SUMMARY TOTAL : 188.4