******Program DMFT: Computes Gloc and Delta for Dynamical Mean Field Theory calculation ****** CALCULATION WITH COMPLEX VECTORS CALCULATION WITH SOC VECTORS REQUIRED Running DMFT in mpi mode numkpt= 72 0.04545 0.04545 0.16667 8.00000 0.04545 0.04545 0.50000 4.00000 0.04545 0.13636 0.16667 8.00000 0.04545 0.13636 0.50000 4.00000 0.04545 0.22727 0.16667 8.00000 0.04545 0.22727 0.50000 4.00000 0.04545 0.31818 0.16667 8.00000 0.04545 0.31818 0.50000 4.00000 0.04545 0.40909 0.16667 8.00000 0.04545 0.40909 0.50000 4.00000 0.04545 0.50000 0.16667 4.00000 0.04545 0.50000 0.50000 2.00000 0.13636 0.04545 0.16667 8.00000 0.13636 0.04545 0.50000 4.00000 0.13636 0.13636 0.16667 8.00000 0.13636 0.13636 0.50000 4.00000 0.13636 0.22727 0.16667 8.00000 0.13636 0.22727 0.50000 4.00000 0.13636 0.31818 0.16667 8.00000 0.13636 0.31818 0.50000 4.00000 0.13636 0.40909 0.16667 8.00000 0.13636 0.40909 0.50000 4.00000 0.13636 0.50000 0.16667 4.00000 0.13636 0.50000 0.50000 2.00000 0.22727 0.04545 0.16667 8.00000 0.22727 0.04545 0.50000 4.00000 0.22727 0.13636 0.16667 8.00000 0.22727 0.13636 0.50000 4.00000 0.22727 0.22727 0.16667 8.00000 0.22727 0.22727 0.50000 4.00000 0.22727 0.31818 0.16667 8.00000 0.22727 0.31818 0.50000 4.00000 0.22727 0.40909 0.16667 8.00000 0.22727 0.40909 0.50000 4.00000 0.22727 0.50000 0.16667 4.00000 0.22727 0.50000 0.50000 2.00000 0.31818 0.04545 0.16667 8.00000 0.31818 0.04545 0.50000 4.00000 0.31818 0.13636 0.16667 8.00000 0.31818 0.13636 0.50000 4.00000 0.31818 0.22727 0.16667 8.00000 0.31818 0.22727 0.50000 4.00000 0.31818 0.31818 0.16667 8.00000 0.31818 0.31818 0.50000 4.00000 0.31818 0.40909 0.16667 8.00000 0.31818 0.40909 0.50000 4.00000 0.31818 0.50000 0.16667 4.00000 0.31818 0.50000 0.50000 2.00000 0.40909 0.04545 0.16667 8.00000 0.40909 0.04545 0.50000 4.00000 0.40909 0.13636 0.16667 8.00000 0.40909 0.13636 0.50000 4.00000 0.40909 0.22727 0.16667 8.00000 0.40909 0.22727 0.50000 4.00000 0.40909 0.31818 0.16667 8.00000 0.40909 0.31818 0.50000 4.00000 0.40909 0.40909 0.16667 8.00000 0.40909 0.40909 0.50000 4.00000 0.40909 0.50000 0.16667 4.00000 0.40909 0.50000 0.50000 2.00000 0.50000 0.04545 0.16667 4.00000 0.50000 0.04545 0.50000 2.00000 0.50000 0.13636 0.16667 4.00000 0.50000 0.13636 0.50000 2.00000 0.50000 0.22727 0.16667 4.00000 0.50000 0.22727 0.50000 2.00000 0.50000 0.31818 0.16667 4.00000 0.50000 0.31818 0.50000 2.00000 0.50000 0.40909 0.16667 4.00000 0.50000 0.40909 0.50000 2.00000 0.50000 0.50000 0.16667 2.00000 0.50000 0.50000 0.50000 1.00000 -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = Sr3Ir2O7-000 LATTICE = P LATTICE CONSTANTS ARE = 10.4964170 10.4964170 40.0574960 NUMBER OF ATOMS IN UNITCELL = 10 MODE OF CALCULATION IS = RELA IORD= 8 FNAMES= ./Sr3Ir2O7-000AFM.vectorso_1 ./Sr3Ir2O7-000AFM.vectorsodn_1 Sr3Ir2O7-000AFM.energyso_1 Sr3Ir2O7-000AFM.energysodn_1 BR1, BR2 0.59860 -0.00000 -0.00000 0.59860 -0.00000 -0.00000 0.00000 0.59860 -0.00000 0.00000 0.59860 -0.00000 0.00000 0.00000 0.15685 0.00000 0.00000 0.15685 Energy window: -0.1023 < E < 1.368 Projected density of states calculation for 8 atoms --------- atom 1 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed New local rotation matrix in global orthogonal system new x new y new z users (crotloc) matrix: 0.8561332-0.5167552 0.0000000 0.5167552 0.8561332 0.0000000 0.0000000 0.0000000 1.0000000 --------- atom 2 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed New local rotation matrix in global orthogonal system new x new y new z users (crotloc) matrix: 0.8561332-0.5167552 0.0000000 0.5167552 0.8561332 0.0000000 0.0000000 0.0000000 1.0000000 --------- atom 3 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed New local rotation matrix in global orthogonal system new x new y new z users (crotloc) matrix: 0.8561332-0.5167552 0.0000000 0.5167552 0.8561332 0.0000000 0.0000000 0.0000000 1.0000000 --------- atom 4 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed New local rotation matrix in global orthogonal system new x new y new z users (crotloc) matrix: 0.8561332-0.5167552 0.0000000 0.5167552 0.8561332 0.0000000 0.0000000 0.0000000 1.0000000 --------- atom 5 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed New local rotation matrix in global orthogonal system new x new y new z users (crotloc) matrix: -0.5167552 0.8561332 0.0000000 -0.8561332-0.5167552 0.0000000 0.0000000 0.0000000 1.0000000 --------- atom 6 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed New local rotation matrix in global orthogonal system new x new y new z users (crotloc) matrix: -0.5167552 0.8561332 0.0000000 -0.8561332-0.5167552 0.0000000 0.0000000 0.0000000 1.0000000 --------- atom 7 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed New local rotation matrix in global orthogonal system new x new y new z users (crotloc) matrix: -0.5167552 0.8561332 0.0000000 -0.8561332-0.5167552 0.0000000 0.0000000 0.0000000 1.0000000 --------- atom 8 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed New local rotation matrix in global orthogonal system new x new y new z users (crotloc) matrix: -0.5167552 0.8561332 0.0000000 -0.8561332-0.5167552 0.0000000 0.0000000 0.0000000 1.0000000 ********** Start Reading Cix file ************* Correlated block number 1 Correlated index= 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 5 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Real part of unitary matrix= 0.0000 -0.0004 0.0000 0.8867 0.0000 -0.3269 0.0000 0.0000 -0.0000 0.3269 0.3269 0.0000 0.0000 -0.0000 -0.3269 0.0000 0.8867 0.0000 -0.0004 0.0000 0.6270 -0.0000 0.0000 -0.0000 -0.6270 -0.0000 -0.4623 0.0000 -0.0004 0.0000 0.0000 -0.0004 0.0000 -0.4623 0.0000 -0.6270 0.0000 0.0000 0.0000 0.6270 0.0000 1.0000 0.0000 0.0001 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0004 0.0004 -0.0000 0.0000 0.0000 -0.0004 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 Imaginary part of unitary matrix= 0.0000 -0.0007 0.0000 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0040 -0.0040 0.0000 0.0000 0.0000 0.0040 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0056 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0056 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0006 0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0002 0.0002 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0006 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Correlated block number 2 Correlated index= 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 5 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Real part of unitary matrix= 0.0000 -0.0004 0.0000 0.8867 0.0000 -0.3269 0.0000 0.0000 -0.0000 0.3269 0.3269 0.0000 0.0000 -0.0000 -0.3269 0.0000 0.8867 0.0000 -0.0004 0.0000 0.6270 -0.0000 0.0000 -0.0000 -0.6270 -0.0000 -0.4623 0.0000 -0.0004 0.0000 0.0000 -0.0004 0.0000 -0.4623 0.0000 -0.6270 0.0000 0.0000 0.0000 0.6270 0.0000 1.0000 0.0000 0.0001 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0004 0.0004 -0.0000 0.0000 0.0000 -0.0004 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 Imaginary part of unitary matrix= 0.0000 -0.0007 0.0000 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0040 -0.0040 0.0000 0.0000 0.0000 0.0040 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0056 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0056 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0006 0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0002 0.0002 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0006 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Correlated block number 3 Correlated index= 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 5 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Real part of unitary matrix= 0.3269 0.0000 0.0000 -0.0000 -0.3269 0.0000 0.8867 0.0000 -0.0004 0.0000 0.0000 -0.0004 0.0000 0.8867 0.0000 -0.3269 0.0000 0.0000 -0.0000 0.3269 0.0000 -0.0004 0.0000 -0.4623 0.0000 -0.6270 0.0000 0.0000 0.0000 0.6270 0.6270 -0.0000 0.0000 -0.0000 -0.6270 -0.0000 -0.4623 0.0000 -0.0004 0.0000 0.0004 -0.0000 0.0000 0.0000 -0.0004 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0001 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 Imaginary part of unitary matrix= -0.0040 0.0000 0.0000 0.0000 0.0040 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0040 0.0000 0.0001 0.0000 0.0056 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0056 0.0000 -0.0001 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0006 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0006 0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Correlated block number 4 Correlated index= 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 5 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Real part of unitary matrix= 0.3269 0.0000 0.0000 -0.0000 -0.3269 0.0000 0.8867 0.0000 -0.0004 0.0000 0.0000 -0.0004 0.0000 0.8867 0.0000 -0.3269 0.0000 0.0000 -0.0000 0.3269 0.0000 -0.0004 0.0000 -0.4623 0.0000 -0.6270 0.0000 0.0000 0.0000 0.6270 0.6270 -0.0000 0.0000 -0.0000 -0.6270 -0.0000 -0.4623 0.0000 -0.0004 0.0000 0.0004 -0.0000 0.0000 0.0000 -0.0004 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0001 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 Imaginary part of unitary matrix= -0.0040 0.0000 0.0000 0.0000 0.0040 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0040 0.0000 0.0001 0.0000 0.0056 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0056 0.0000 -0.0001 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0006 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0006 0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Correlated block number 5 Correlated index= 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 5 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Real part of unitary matrix= 0.3269 0.0000 0.0000 -0.0000 -0.3269 0.0000 0.8867 0.0000 -0.0004 0.0000 0.0000 -0.0004 0.0000 0.8867 0.0000 -0.3269 0.0000 0.0000 -0.0000 0.3269 0.0000 -0.0004 0.0000 -0.4623 0.0000 -0.6270 0.0000 0.0000 0.0000 0.6270 0.6270 -0.0000 0.0000 -0.0000 -0.6270 -0.0000 -0.4623 0.0000 -0.0004 0.0000 0.0004 -0.0000 0.0000 0.0000 -0.0004 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0001 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 Imaginary part of unitary matrix= -0.0040 0.0000 0.0000 0.0000 0.0040 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0040 0.0000 0.0001 0.0000 0.0056 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0056 0.0000 -0.0001 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0006 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0006 0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Correlated block number 6 Correlated index= 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 5 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Real part of unitary matrix= 0.3269 0.0000 0.0000 -0.0000 -0.3269 0.0000 0.8867 0.0000 -0.0004 0.0000 0.0000 -0.0004 0.0000 0.8867 0.0000 -0.3269 0.0000 0.0000 -0.0000 0.3269 0.0000 -0.0004 0.0000 -0.4623 0.0000 -0.6270 0.0000 0.0000 0.0000 0.6270 0.6270 -0.0000 0.0000 -0.0000 -0.6270 -0.0000 -0.4623 0.0000 -0.0004 0.0000 0.0004 -0.0000 0.0000 0.0000 -0.0004 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0001 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 Imaginary part of unitary matrix= -0.0040 0.0000 0.0000 0.0000 0.0040 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0040 0.0000 0.0001 0.0000 0.0056 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0056 0.0000 -0.0001 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0006 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0006 0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Correlated block number 7 Correlated index= 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 5 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Real part of unitary matrix= 0.0000 -0.0004 0.0000 0.8867 0.0000 -0.3269 0.0000 0.0000 -0.0000 0.3269 0.3269 0.0000 0.0000 -0.0000 -0.3269 0.0000 0.8867 0.0000 -0.0004 0.0000 0.6270 -0.0000 0.0000 -0.0000 -0.6270 -0.0000 -0.4623 0.0000 -0.0004 0.0000 0.0000 -0.0004 0.0000 -0.4623 0.0000 -0.6270 0.0000 0.0000 0.0000 0.6270 0.0000 1.0000 0.0000 0.0001 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0004 0.0004 -0.0000 0.0000 0.0000 -0.0004 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 Imaginary part of unitary matrix= 0.0000 -0.0007 0.0000 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0040 -0.0040 0.0000 0.0000 0.0000 0.0040 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0056 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0056 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0006 0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0002 0.0002 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0006 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Correlated block number 8 Correlated index= 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 5 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Real part of unitary matrix= 0.0000 -0.0004 0.0000 0.8867 0.0000 -0.3269 0.0000 0.0000 -0.0000 0.3269 0.3269 0.0000 0.0000 -0.0000 -0.3269 0.0000 0.8867 0.0000 -0.0004 0.0000 0.6270 -0.0000 0.0000 -0.0000 -0.6270 -0.0000 -0.4623 0.0000 -0.0004 0.0000 0.0000 -0.0004 0.0000 -0.4623 0.0000 -0.6270 0.0000 0.0000 0.0000 0.6270 0.0000 1.0000 0.0000 0.0001 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0004 0.0004 -0.0000 0.0000 0.0000 -0.0004 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 Imaginary part of unitary matrix= 0.0000 -0.0007 0.0000 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0040 -0.0040 0.0000 0.0000 0.0000 0.0040 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0056 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0056 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0006 0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0002 0.0002 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0006 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2 transforms atom 2 from first atom 1 Operation 5 transforms atom 3 from first atom 1 Operation 4 transforms atom 4 from first atom 1 Operation 1 transforms atom 5 from first atom 5 Operation 2 transforms atom 6 from first atom 5 Operation 5 transforms atom 7 from first atom 5 Operation 4 transforms atom 8 from first atom 5 Operation 1 transforms atom 9 from first atom 9 Operation 2 transforms atom 10 from first atom 9 Operation 5 transforms atom 11 from first atom 9 Operation 4 transforms atom 12 from first atom 9 Operation 1 transforms atom 13 from first atom 13 Operation 2 transforms atom 14 from first atom 13 Operation 5 transforms atom 15 from first atom 13 Operation 4 transforms atom 16 from first atom 13 Operation 1 transforms atom 17 from first atom 17 Operation 2 transforms atom 18 from first atom 17 Operation 5 transforms atom 19 from first atom 17 Operation 4 transforms atom 20 from first atom 17 Operation 1 transforms atom 21 from first atom 21 Operation 2 transforms atom 22 from first atom 21 Operation 5 transforms atom 23 from first atom 21 Operation 4 transforms atom 24 from first atom 21 Operation 1 transforms atom 25 from first atom 25 Operation 2 transforms atom 26 from first atom 25 Operation 5 transforms atom 27 from first atom 25 Operation 4 transforms atom 28 from first atom 25 Operation 1 transforms atom 29 from first atom 29 Operation 2 transforms atom 30 from first atom 29 Operation 5 transforms atom 31 from first atom 29 Operation 4 transforms atom 32 from first atom 29 Operation 1 transforms atom 33 from first atom 33 Operation 2 transforms atom 34 from first atom 33 Operation 5 transforms atom 35 from first atom 33 Operation 6 transforms atom 36 from first atom 33 Operation 8 transforms atom 37 from first atom 33 Operation 3 transforms atom 38 from first atom 33 Operation 4 transforms atom 39 from first atom 33 Operation 7 transforms atom 40 from first atom 33 Operation 1 transforms atom 41 from first atom 41 Operation 2 transforms atom 42 from first atom 41 Operation 5 transforms atom 43 from first atom 41 Operation 6 transforms atom 44 from first atom 41 Operation 8 transforms atom 45 from first atom 41 Operation 3 transforms atom 46 from first atom 41 Operation 4 transforms atom 47 from first atom 41 Operation 7 transforms atom 48 from first atom 41 Actual position of atom 1 is: 0.750000 0.250000 0.097363 Actual position of atom 2 is: -0.750000 -0.250000 -0.097363 Actual position of atom 3 is: -0.750000 0.250000 0.597363 Actual position of atom 4 is: -0.250000 0.750000 0.402637 Actual position of atom 5 is: 0.750000 0.250000 0.902637 Actual position of atom 6 is: -0.750000 -0.250000 -0.902637 Actual position of atom 7 is: -0.750000 0.250000 1.402637 Actual position of atom 8 is: -0.250000 0.750000 -0.402637 Actual position of atom 9 is: 0.750000 0.250000 0.500000 Actual position of atom 10 is: -0.750000 -0.250000 -0.500000 Actual position of atom 11 is: -0.750000 0.250000 1.000000 Actual position of atom 12 is: -0.250000 0.750000 0.000000 Actual position of atom 13 is: 0.750000 0.250000 0.687604 Actual position of atom 14 is: -0.750000 -0.250000 -0.687604 Actual position of atom 15 is: -0.750000 0.250000 1.187604 Actual position of atom 16 is: -0.250000 0.750000 -0.187604 Actual position of atom 17 is: 0.750000 0.250000 0.312396 Actual position of atom 18 is: -0.750000 -0.250000 -0.312396 Actual position of atom 19 is: -0.750000 0.250000 0.812396 Actual position of atom 20 is: -0.250000 0.750000 0.187604 Actual position of atom 21 is: 0.750000 0.250000 0.000000 Actual position of atom 22 is: -0.750000 -0.250000 0.000000 Actual position of atom 23 is: -0.750000 0.250000 0.500000 Actual position of atom 24 is: -0.250000 0.750000 0.500000 Actual position of atom 25 is: 0.750000 0.250000 0.194229 Actual position of atom 26 is: -0.750000 -0.250000 -0.194229 Actual position of atom 27 is: -0.750000 0.250000 0.694229 Actual position of atom 28 is: -0.250000 0.750000 0.305771 Actual position of atom 29 is: 0.750000 0.250000 0.805771 Actual position of atom 30 is: -0.750000 -0.250000 -0.805771 Actual position of atom 31 is: -0.750000 0.250000 1.305771 Actual position of atom 32 is: -0.250000 0.750000 -0.305771 Actual position of atom 33 is: 0.938201 0.061797 0.596749 Actual position of atom 34 is: -0.938201 -0.061797 -0.596749 Actual position of atom 35 is: -0.938201 0.061797 1.096749 Actual position of atom 36 is: 0.938201 -0.061797 -0.096749 Actual position of atom 37 is: 1.438201 0.561797 -0.596749 Actual position of atom 38 is: -0.438201 0.438203 0.596749 Actual position of atom 39 is: -0.438201 0.561797 -0.096749 Actual position of atom 40 is: 1.438201 0.438203 1.096749 Actual position of atom 41 is: 0.438201 0.938203 0.596749 Actual position of atom 42 is: -0.438201 -0.938203 -0.596749 Actual position of atom 43 is: -0.438201 0.938203 1.096749 Actual position of atom 44 is: 0.438201 -0.938203 -0.096749 Actual position of atom 45 is: 0.938201 1.438203 -0.596749 Actual position of atom 46 is: 0.061799 -0.438203 0.596749 Actual position of atom 47 is: 0.061799 1.438203 -0.096749 Actual position of atom 48 is: 0.938201 -0.438203 1.096749 Combined transformation (acting on k-point) for correlated atoms including users rotation and internal local rotation catom 1 atom 1 0.51248 -0.30933 -0.00000 0.30933 0.51248 -0.00000 0.00000 0.00000 0.15685 catom 2 atom 2 -0.51248 0.30933 0.00000 -0.30933 -0.51248 0.00000 0.00000 0.00000 -0.15685 catom 3 atom 3 -0.51248 -0.30933 -0.00000 -0.30933 0.51248 -0.00000 0.00000 0.00000 0.15685 catom 4 atom 4 -0.51248 -0.30933 0.00000 -0.30933 0.51248 0.00000 0.00000 0.00000 -0.15685 catom 5 atom 5 -0.30933 0.51248 -0.00000 -0.51248 -0.30933 0.00000 0.00000 0.00000 0.15685 catom 6 atom 6 0.30933 -0.51248 0.00000 0.51248 0.30933 -0.00000 0.00000 0.00000 -0.15685 catom 7 atom 7 0.30933 0.51248 -0.00000 0.51248 -0.30933 0.00000 0.00000 0.00000 0.15685 catom 8 atom 8 0.30933 0.51248 0.00000 0.51248 -0.30933 -0.00000 0.00000 0.00000 -0.15685 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 -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 2 0.000000000000000E+000 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 3 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 4 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 5 3.14159265358979 -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 6 3.14159265358979 -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 7 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 8 3.14159274101257 1.00000000000000 FNAME= Sr3Ir2O7-000AFM.energyso_1 60 FNAME= Sr3Ir2O7-000AFM.energysodn_1 59 Found EF.dat and EF is 0.578150762770178 EF finally set to 7.86614115566115 ********** Information about the atomic index arrays ************ iatom= 1 2 3 4 5 6 7 8 isort= 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 csort= 1 2 0 0 0 0 0 0 0 0 maxucase= 2 icase, iucase, jatom, latom= 1 1 1 1 icase, iucase, jatom, latom= 2 1 1 2 icase, iucase, jatom, latom= 3 1 1 3 icase, iucase, jatom, latom= 4 1 1 4 icase, iucase, jatom, latom= 5 2 2 5 icase, iucase, jatom, latom= 6 2 2 6 icase, iucase, jatom, latom= 7 2 2 7 icase, iucase, jatom, latom= 8 2 2 8 ***** Arrays for correlated blocks ****** norbitals= 8 maxdim2= 10 iorbital( 1, 1)= 1 iorbital( 2, 1)= 2 iorbital( 3, 1)= 3 iorbital( 4, 1)= 4 iorbital( 5, 1)= 5 iorbital( 6, 1)= 6 iorbital( 7, 1)= 7 iorbital( 8, 1)= 8 cix( 1, 1)= 1 cix( 2, 1)= 2 cix( 3, 1)= 3 cix( 4, 1)= 4 cix( 5, 1)= 5 cix( 6, 1)= 6 cix( 7, 1)= 7 cix( 8, 1)= 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 10 10 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 10 10 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 10 10 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 10 10 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 10 10 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 10 10 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 10 10 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 10 10 cixdim( 1)=10 noccur( 1, 1)= 1 noccur( 2, 1)= 1 noccur( 3, 1)= 1 noccur( 4, 1)= 1 noccur( 5, 1)= 1 noccur( 6, 1)= 1 cixdim( 2)=10 noccur( 1, 2)= 1 noccur( 2, 2)= 1 noccur( 3, 2)= 1 noccur( 4, 2)= 1 noccur( 5, 2)= 1 noccur( 6, 2)= 1 cixdim( 3)=10 noccur( 1, 3)= 1 noccur( 2, 3)= 1 noccur( 3, 3)= 1 noccur( 4, 3)= 1 noccur( 5, 3)= 1 noccur( 6, 3)= 1 cixdim( 4)=10 noccur( 1, 4)= 1 noccur( 2, 4)= 1 noccur( 3, 4)= 1 noccur( 4, 4)= 1 noccur( 5, 4)= 1 noccur( 6, 4)= 1 cixdim( 5)=10 noccur( 1, 5)= 1 noccur( 2, 5)= 1 noccur( 3, 5)= 1 noccur( 4, 5)= 1 noccur( 5, 5)= 1 noccur( 6, 5)= 1 cixdim( 6)=10 noccur( 1, 6)= 1 noccur( 2, 6)= 1 noccur( 3, 6)= 1 noccur( 4, 6)= 1 noccur( 5, 6)= 1 noccur( 6, 6)= 1 cixdim( 7)=10 noccur( 1, 7)= 1 noccur( 2, 7)= 1 noccur( 3, 7)= 1 noccur( 4, 7)= 1 noccur( 5, 7)= 1 noccur( 6, 7)= 1 cixdim( 8)=10 noccur( 1, 8)= 1 noccur( 2, 8)= 1 noccur( 3, 8)= 1 noccur( 4, 8)= 1 noccur( 5, 8)= 1 noccur( 6, 8)= 1 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( 1, 2)= 1 iSx( 2, 2)= 2 iSx( 3, 2)= 3 iSx( 4, 2)= 4 iSx( 5, 2)= 5 iSx( 6, 2)= 6 iSx( 7, 2)= 7 iSx( 8, 2)= 8 iSx( 9, 2)= 9 iSx(10, 2)= 10 iSx( 1, 3)= 1 iSx( 2, 3)= 2 iSx( 3, 3)= 3 iSx( 4, 3)= 4 iSx( 5, 3)= 5 iSx( 6, 3)= 6 iSx( 7, 3)= 7 iSx( 8, 3)= 8 iSx( 9, 3)= 9 iSx(10, 3)= 10 iSx( 1, 4)= 1 iSx( 2, 4)= 2 iSx( 3, 4)= 3 iSx( 4, 4)= 4 iSx( 5, 4)= 5 iSx( 6, 4)= 6 iSx( 7, 4)= 7 iSx( 8, 4)= 8 iSx( 9, 4)= 9 iSx(10, 4)= 10 iSx( 1, 5)= 1 iSx( 2, 5)= 2 iSx( 3, 5)= 3 iSx( 4, 5)= 4 iSx( 5, 5)= 5 iSx( 6, 5)= 6 iSx( 7, 5)= 7 iSx( 8, 5)= 8 iSx( 9, 5)= 9 iSx(10, 5)= 10 iSx( 1, 6)= 1 iSx( 2, 6)= 2 iSx( 3, 6)= 3 iSx( 4, 6)= 4 iSx( 5, 6)= 5 iSx( 6, 6)= 6 iSx( 7, 6)= 7 iSx( 8, 6)= 8 iSx( 9, 6)= 9 iSx(10, 6)= 10 iSx( 1, 7)= 1 iSx( 2, 7)= 2 iSx( 3, 7)= 3 iSx( 4, 7)= 4 iSx( 5, 7)= 5 iSx( 6, 7)= 6 iSx( 7, 7)= 7 iSx( 8, 7)= 8 iSx( 9, 7)= 9 iSx(10, 7)= 10 iSx( 1, 8)= 1 iSx( 2, 8)= 2 iSx( 3, 8)= 3 iSx( 4, 8)= 4 iSx( 5, 8)= 5 iSx( 6, 8)= 6 iSx( 7, 8)= 7 iSx( 8, 8)= 8 iSx( 9, 8)= 9 iSx(10, 8)= 10 nindo( 1)= 10 nindo( 2)= 10 nindo( 3)= 10 nindo( 4)= 10 nindo( 5)= 10 nindo( 6)= 10 nindo( 7)= 10 nindo( 8)= 10 CF for iorb1= 1 iorb2= 1 0.00000000 0.00000000 -0.00036118 -0.00066173 0.00000000 0.00000000 0.88670512 0.00000000 0.00000000 0.00000000 -0.32689597 -0.00397152 0.00000577 0.00001009 0.00000000 0.00000000 -0.00000601 0.00000995 0.32689597 0.00397152 0.32689596 -0.00397150 0.00000601 0.00000995 0.00000000 0.00000000 -0.00000577 0.00001009 -0.32689596 0.00397150 0.00000000 0.00000000 0.88670512 0.00000000 0.00000000 0.00000000 -0.00036121 0.00066177 0.00000000 0.00000000 0.62699529 0.00000000 -0.00000307 -0.00000523 0.00000000 0.00000000 -0.00000307 -0.00000523 -0.62699529 0.00000000 -0.00000832 -0.00000010 -0.46230088 -0.00561689 0.00000000 0.00000000 -0.00041098 -0.00007322 0.00000832 0.00000010 0.00000832 0.00000010 -0.00041109 0.00007323 0.00000000 0.00000000 -0.46230089 0.00561691 0.00000832 -0.00000010 -0.62699529 0.00000000 0.00000307 -0.00000523 0.00000000 0.00000000 0.00000307 -0.00000523 0.62699529 0.00000000 0.00000000 -0.00000001 0.99999964 0.00000000 0.00000000 0.00000000 0.00012980 -0.00061831 0.00000000 0.00000001 -0.00037844 0.00016897 -0.00000676 0.00001122 0.00000000 0.00000000 0.00000676 -0.00001122 0.00037844 -0.00016897 0.00037839 0.00016899 -0.00000676 -0.00001122 0.00000000 0.00000000 0.00000676 0.00001122 -0.00037839 -0.00016899 0.00000000 0.00000001 0.00012988 0.00061834 0.00000000 0.00000000 0.99999964 0.00000000 0.00000000 -0.00000001 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 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 0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 CF for iorb1= 2 iorb2= 2 0.00000000 0.00000000 -0.00036118 -0.00066173 0.00000000 0.00000000 0.88670512 0.00000000 0.00000000 0.00000000 -0.32689597 -0.00397152 0.00000577 0.00001009 0.00000000 0.00000000 -0.00000601 0.00000995 0.32689597 0.00397152 0.32689596 -0.00397150 0.00000601 0.00000995 0.00000000 0.00000000 -0.00000577 0.00001009 -0.32689596 0.00397150 0.00000000 0.00000000 0.88670512 0.00000000 0.00000000 0.00000000 -0.00036121 0.00066177 0.00000000 0.00000000 0.62699529 0.00000000 -0.00000307 -0.00000523 0.00000000 0.00000000 -0.00000307 -0.00000523 -0.62699529 0.00000000 -0.00000832 -0.00000010 -0.46230088 -0.00561689 0.00000000 0.00000000 -0.00041098 -0.00007322 0.00000832 0.00000010 0.00000832 0.00000010 -0.00041109 0.00007323 0.00000000 0.00000000 -0.46230089 0.00561691 0.00000832 -0.00000010 -0.62699529 0.00000000 0.00000307 -0.00000523 0.00000000 0.00000000 0.00000307 -0.00000523 0.62699529 0.00000000 0.00000000 -0.00000001 0.99999964 0.00000000 0.00000000 0.00000000 0.00012980 -0.00061831 0.00000000 0.00000001 -0.00037844 0.00016897 -0.00000676 0.00001122 0.00000000 0.00000000 0.00000676 -0.00001122 0.00037844 -0.00016897 0.00037839 0.00016899 -0.00000676 -0.00001122 0.00000000 0.00000000 0.00000676 0.00001122 -0.00037839 -0.00016899 0.00000000 0.00000001 0.00012988 0.00061834 0.00000000 0.00000000 0.99999964 0.00000000 0.00000000 -0.00000001 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 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 0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 CF for iorb1= 3 iorb2= 3 0.32689596 -0.00397150 0.00000601 0.00000995 0.00000000 0.00000000 -0.00000577 0.00001009 -0.32689596 0.00397150 0.00000000 0.00000000 0.88670512 0.00000000 0.00000000 0.00000000 -0.00036121 0.00066177 0.00000000 0.00000000 0.00000000 0.00000000 -0.00036118 -0.00066173 0.00000000 0.00000000 0.88670512 0.00000000 0.00000000 0.00000000 -0.32689597 -0.00397152 0.00000577 0.00001009 0.00000000 0.00000000 -0.00000601 0.00000995 0.32689597 0.00397152 0.00000832 0.00000010 -0.00041109 0.00007323 0.00000000 0.00000000 -0.46230089 0.00561691 0.00000832 -0.00000010 -0.62699529 0.00000000 0.00000307 -0.00000523 0.00000000 0.00000000 0.00000307 -0.00000523 0.62699529 0.00000000 0.62699529 0.00000000 -0.00000307 -0.00000523 0.00000000 0.00000000 -0.00000307 -0.00000523 -0.62699529 0.00000000 -0.00000832 -0.00000010 -0.46230088 -0.00561689 0.00000000 0.00000000 -0.00041098 -0.00007322 0.00000832 0.00000010 0.00037839 0.00016899 -0.00000676 -0.00001122 0.00000000 0.00000000 0.00000676 0.00001122 -0.00037839 -0.00016899 0.00000000 0.00000001 0.00012988 0.00061834 0.00000000 0.00000000 0.99999964 0.00000000 0.00000000 -0.00000001 0.00000000 -0.00000001 0.99999964 0.00000000 0.00000000 0.00000000 0.00012980 -0.00061831 0.00000000 0.00000001 -0.00037844 0.00016897 -0.00000676 0.00001122 0.00000000 0.00000000 0.00000676 -0.00001122 0.00037844 -0.00016897 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 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 0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 CF for iorb1= 4 iorb2= 4 0.32689596 -0.00397150 0.00000601 0.00000995 0.00000000 0.00000000 -0.00000577 0.00001009 -0.32689596 0.00397150 0.00000000 0.00000000 0.88670512 0.00000000 0.00000000 0.00000000 -0.00036121 0.00066177 0.00000000 0.00000000 0.00000000 0.00000000 -0.00036118 -0.00066173 0.00000000 0.00000000 0.88670512 0.00000000 0.00000000 0.00000000 -0.32689597 -0.00397152 0.00000577 0.00001009 0.00000000 0.00000000 -0.00000601 0.00000995 0.32689597 0.00397152 0.00000832 0.00000010 -0.00041109 0.00007323 0.00000000 0.00000000 -0.46230089 0.00561691 0.00000832 -0.00000010 -0.62699529 0.00000000 0.00000307 -0.00000523 0.00000000 0.00000000 0.00000307 -0.00000523 0.62699529 0.00000000 0.62699529 0.00000000 -0.00000307 -0.00000523 0.00000000 0.00000000 -0.00000307 -0.00000523 -0.62699529 0.00000000 -0.00000832 -0.00000010 -0.46230088 -0.00561689 0.00000000 0.00000000 -0.00041098 -0.00007322 0.00000832 0.00000010 0.00037839 0.00016899 -0.00000676 -0.00001122 0.00000000 0.00000000 0.00000676 0.00001122 -0.00037839 -0.00016899 0.00000000 0.00000001 0.00012988 0.00061834 0.00000000 0.00000000 0.99999964 0.00000000 0.00000000 -0.00000001 0.00000000 -0.00000001 0.99999964 0.00000000 0.00000000 0.00000000 0.00012980 -0.00061831 0.00000000 0.00000001 -0.00037844 0.00016897 -0.00000676 0.00001122 0.00000000 0.00000000 0.00000676 -0.00001122 0.00037844 -0.00016897 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 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 0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 CF for iorb1= 5 iorb2= 5 0.32689596 -0.00397150 0.00000601 0.00000995 0.00000000 0.00000000 -0.00000577 0.00001009 -0.32689596 0.00397150 0.00000000 0.00000000 0.88670512 0.00000000 0.00000000 0.00000000 -0.00036121 0.00066177 0.00000000 0.00000000 0.00000000 0.00000000 -0.00036118 -0.00066173 0.00000000 0.00000000 0.88670512 0.00000000 0.00000000 0.00000000 -0.32689597 -0.00397152 0.00000577 0.00001009 0.00000000 0.00000000 -0.00000601 0.00000995 0.32689597 0.00397152 0.00000832 0.00000010 -0.00041109 0.00007323 0.00000000 0.00000000 -0.46230089 0.00561691 0.00000832 -0.00000010 -0.62699529 0.00000000 0.00000307 -0.00000523 0.00000000 0.00000000 0.00000307 -0.00000523 0.62699529 0.00000000 0.62699529 0.00000000 -0.00000307 -0.00000523 0.00000000 0.00000000 -0.00000307 -0.00000523 -0.62699529 0.00000000 -0.00000832 -0.00000010 -0.46230088 -0.00561689 0.00000000 0.00000000 -0.00041098 -0.00007322 0.00000832 0.00000010 0.00037839 0.00016899 -0.00000676 -0.00001122 0.00000000 0.00000000 0.00000676 0.00001122 -0.00037839 -0.00016899 0.00000000 0.00000001 0.00012988 0.00061834 0.00000000 0.00000000 0.99999964 0.00000000 0.00000000 -0.00000001 0.00000000 -0.00000001 0.99999964 0.00000000 0.00000000 0.00000000 0.00012980 -0.00061831 0.00000000 0.00000001 -0.00037844 0.00016897 -0.00000676 0.00001122 0.00000000 0.00000000 0.00000676 -0.00001122 0.00037844 -0.00016897 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 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 0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 CF for iorb1= 6 iorb2= 6 0.32689596 -0.00397150 0.00000601 0.00000995 0.00000000 0.00000000 -0.00000577 0.00001009 -0.32689596 0.00397150 0.00000000 0.00000000 0.88670512 0.00000000 0.00000000 0.00000000 -0.00036121 0.00066177 0.00000000 0.00000000 0.00000000 0.00000000 -0.00036118 -0.00066173 0.00000000 0.00000000 0.88670512 0.00000000 0.00000000 0.00000000 -0.32689597 -0.00397152 0.00000577 0.00001009 0.00000000 0.00000000 -0.00000601 0.00000995 0.32689597 0.00397152 0.00000832 0.00000010 -0.00041109 0.00007323 0.00000000 0.00000000 -0.46230089 0.00561691 0.00000832 -0.00000010 -0.62699529 0.00000000 0.00000307 -0.00000523 0.00000000 0.00000000 0.00000307 -0.00000523 0.62699529 0.00000000 0.62699529 0.00000000 -0.00000307 -0.00000523 0.00000000 0.00000000 -0.00000307 -0.00000523 -0.62699529 0.00000000 -0.00000832 -0.00000010 -0.46230088 -0.00561689 0.00000000 0.00000000 -0.00041098 -0.00007322 0.00000832 0.00000010 0.00037839 0.00016899 -0.00000676 -0.00001122 0.00000000 0.00000000 0.00000676 0.00001122 -0.00037839 -0.00016899 0.00000000 0.00000001 0.00012988 0.00061834 0.00000000 0.00000000 0.99999964 0.00000000 0.00000000 -0.00000001 0.00000000 -0.00000001 0.99999964 0.00000000 0.00000000 0.00000000 0.00012980 -0.00061831 0.00000000 0.00000001 -0.00037844 0.00016897 -0.00000676 0.00001122 0.00000000 0.00000000 0.00000676 -0.00001122 0.00037844 -0.00016897 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 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 0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 CF for iorb1= 7 iorb2= 7 0.00000000 0.00000000 -0.00036118 -0.00066173 0.00000000 0.00000000 0.88670512 0.00000000 0.00000000 0.00000000 -0.32689597 -0.00397152 0.00000577 0.00001009 0.00000000 0.00000000 -0.00000601 0.00000995 0.32689597 0.00397152 0.32689596 -0.00397150 0.00000601 0.00000995 0.00000000 0.00000000 -0.00000577 0.00001009 -0.32689596 0.00397150 0.00000000 0.00000000 0.88670512 0.00000000 0.00000000 0.00000000 -0.00036121 0.00066177 0.00000000 0.00000000 0.62699529 0.00000000 -0.00000307 -0.00000523 0.00000000 0.00000000 -0.00000307 -0.00000523 -0.62699529 0.00000000 -0.00000832 -0.00000010 -0.46230088 -0.00561689 0.00000000 0.00000000 -0.00041098 -0.00007322 0.00000832 0.00000010 0.00000832 0.00000010 -0.00041109 0.00007323 0.00000000 0.00000000 -0.46230089 0.00561691 0.00000832 -0.00000010 -0.62699529 0.00000000 0.00000307 -0.00000523 0.00000000 0.00000000 0.00000307 -0.00000523 0.62699529 0.00000000 0.00000000 -0.00000001 0.99999964 0.00000000 0.00000000 0.00000000 0.00012980 -0.00061831 0.00000000 0.00000001 -0.00037844 0.00016897 -0.00000676 0.00001122 0.00000000 0.00000000 0.00000676 -0.00001122 0.00037844 -0.00016897 0.00037839 0.00016899 -0.00000676 -0.00001122 0.00000000 0.00000000 0.00000676 0.00001122 -0.00037839 -0.00016899 0.00000000 0.00000001 0.00012988 0.00061834 0.00000000 0.00000000 0.99999964 0.00000000 0.00000000 -0.00000001 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 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 0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 CF for iorb1= 8 iorb2= 8 0.00000000 0.00000000 -0.00036118 -0.00066173 0.00000000 0.00000000 0.88670512 0.00000000 0.00000000 0.00000000 -0.32689597 -0.00397152 0.00000577 0.00001009 0.00000000 0.00000000 -0.00000601 0.00000995 0.32689597 0.00397152 0.32689596 -0.00397150 0.00000601 0.00000995 0.00000000 0.00000000 -0.00000577 0.00001009 -0.32689596 0.00397150 0.00000000 0.00000000 0.88670512 0.00000000 0.00000000 0.00000000 -0.00036121 0.00066177 0.00000000 0.00000000 0.62699529 0.00000000 -0.00000307 -0.00000523 0.00000000 0.00000000 -0.00000307 -0.00000523 -0.62699529 0.00000000 -0.00000832 -0.00000010 -0.46230088 -0.00561689 0.00000000 0.00000000 -0.00041098 -0.00007322 0.00000832 0.00000010 0.00000832 0.00000010 -0.00041109 0.00007323 0.00000000 0.00000000 -0.46230089 0.00561691 0.00000832 -0.00000010 -0.62699529 0.00000000 0.00000307 -0.00000523 0.00000000 0.00000000 0.00000307 -0.00000523 0.62699529 0.00000000 0.00000000 -0.00000001 0.99999964 0.00000000 0.00000000 0.00000000 0.00012980 -0.00061831 0.00000000 0.00000001 -0.00037844 0.00016897 -0.00000676 0.00001122 0.00000000 0.00000000 0.00000676 -0.00001122 0.00037844 -0.00016897 0.00037839 0.00016899 -0.00000676 -0.00001122 0.00000000 0.00000000 0.00000676 0.00001122 -0.00037839 -0.00016899 0.00000000 0.00000001 0.00012988 0.00061834 0.00000000 0.00000000 0.99999964 0.00000000 0.00000000 -0.00000001 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 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 0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 Rspin for iorb= 1 angles= 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 -0.543056520451986 2.619769924552291E-005 0.000000000000000E+000 Rspin= 0.963362 -0.268204 -0.000004 0.000013 0.000004 0.000013 0.963362 0.268204 Rspin for iorb= 2 angles= 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 -0.543056520451986 2.619769924552291E-005 0.000000000000000E+000 Rspin= 0.963362 -0.268204 -0.000004 0.000013 0.000004 0.000013 0.963362 0.268204 Rspin for iorb= 3 angles= 0.000000000000000E+000 3.14159265358979 0.000000000000000E+000 -0.543056520451986 2.619769924552291E-005 0.000000000000000E+000 Rspin= -0.000013 0.000004 -0.268204 0.963362 0.268204 0.963362 -0.000013 -0.000004 Rspin for iorb= 4 angles= 3.14159265358979 3.14159265358979 0.000000000000000E+000 -0.543056520451986 2.619769924552291E-005 0.000000000000000E+000 Rspin= 0.000004 0.000013 0.963362 0.268204 -0.963362 0.268204 0.000004 -0.000013 Rspin for iorb= 5 angles= 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2.11385284724688 2.619769924552291E-005 0.000000000000000E+000 Rspin= 0.491551 0.870849 0.000011 0.000006 -0.000011 0.000006 0.491551 -0.870849 Rspin for iorb= 6 angles= 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2.11385284724688 2.619769924552291E-005 0.000000000000000E+000 Rspin= 0.491551 0.870849 0.000011 0.000006 -0.000011 0.000006 0.491551 -0.870849 Rspin for iorb= 7 angles= 0.000000000000000E+000 3.14159265358979 0.000000000000000E+000 2.11385284724688 2.619769924552291E-005 0.000000000000000E+000 Rspin= -0.000006 -0.000011 0.870849 0.491551 -0.870849 0.491551 -0.000006 0.000011 Rspin for iorb= 8 angles= 3.14159265358979 3.14159265358979 0.000000000000000E+000 2.11385284724688 2.619769924552291E-005 0.000000000000000E+000 Rspin= -0.000011 0.000006 0.491551 -0.870849 -0.491551 -0.870849 -0.000011 -0.000006 Calculation for atom 1 which has iucase= 1 ATPAR for spin up ATOMIC PARAMETERS FOR Ir1 ENERGY PARAMETERS ARE 0.40 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.722793E+00 0.107375E-01 0.701057E-01 0.344846E+00 1 0.721032E+00 0.702621E+00 0.454079E-01 -0.302522E+00 2 0.373016E+00 -0.409536E+00 -0.225871E+00 -0.422343E+00 3 -0.879035E+00 -0.792786E+00 0.685247E-01 0.346236E+00 LO COEFFICIENT: l,A,B,C 0 0.77773 8.01842 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.14815 0.00000 0.97571 0.00000 LO COEFFICIENT: l,A,B,C 1 0.31880 -5.06220 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.23669 0.00000 0.87861 0.00000 LO COEFFICIENT: l,A,B,C 2 0.94104 1.55409 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.73708 9.45528 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.03359 0.00000 0.99702 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Ir1 ENERGY PARAMETERS ARE 0.40 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.722793E+00 0.107375E-01 0.701057E-01 0.344846E+00 1 0.721032E+00 0.702621E+00 0.454079E-01 -0.302522E+00 2 0.373016E+00 -0.409536E+00 -0.225871E+00 -0.422343E+00 3 -0.879035E+00 -0.792786E+00 0.685247E-01 0.346236E+00 LO COEFFICIENT: l,A,B,C 0 0.77773 8.01842 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.14815 0.00000 0.97571 0.00000 LO COEFFICIENT: l,A,B,C 1 0.31880 -5.06220 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.23669 0.00000 0.87861 0.00000 LO COEFFICIENT: l,A,B,C 2 0.94104 1.55409 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.73708 9.45528 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.03359 0.00000 0.99702 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 9.009023647597929E-002 1 1 1 2 1.00000000000000 1 3 1 2 9.009023647597929E-002 1 1 2 1 1.00000000000000 1 3 2 1 9.009023647597929E-002 1 1 2 2 1.00000000000000 1 3 2 2 9.009023647597929E-002 2 2 1 1 6.145685355950468E-003 2 3 1 1 -4.484604237358741E-002 2 2 1 2 6.145685355950468E-003 2 3 1 2 -4.484604237358741E-002 2 2 2 1 6.145685355950468E-003 2 3 2 1 -4.484604237358741E-002 2 2 2 2 6.145685355950468E-003 2 3 2 2 -4.484604237358741E-002 3 1 1 1 9.009023647597929E-002 3 2 1 1 -4.484604237358741E-002 3 3 1 1 1.00000000000000 3 1 1 2 9.009023647597929E-002 3 2 1 2 -4.484604237358741E-002 3 3 1 2 1.00000000000000 3 1 2 1 9.009023647597929E-002 3 2 2 1 -4.484604237358741E-002 3 3 2 1 1.00000000000000 3 1 2 2 9.009023647597929E-002 3 2 2 2 -4.484604237358741E-002 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.413583421687262 1 1 1 2 1.00000000000000 1 3 1 2 0.413583421687262 1 1 2 1 1.00000000000000 1 3 2 1 0.413583421687262 1 1 2 2 1.00000000000000 1 3 2 2 0.413583421687262 2 2 1 1 3.505702983079269E-002 2 3 1 1 -0.166065316948817 2 2 1 2 3.505702983079269E-002 2 3 1 2 -0.166065316948817 2 2 2 1 3.505702983079269E-002 2 3 2 1 -0.166065316948817 2 2 2 2 3.505702983079269E-002 2 3 2 2 -0.166065316948817 3 1 1 1 0.413583421687262 3 2 1 1 -0.166065316948817 3 3 1 1 1.00000000000000 3 1 1 2 0.413583421687262 3 2 1 2 -0.166065316948817 3 3 1 2 1.00000000000000 3 1 2 1 0.413583421687262 3 2 2 1 -0.166065316948817 3 3 2 1 1.00000000000000 3 1 2 2 0.413583421687262 3 2 2 2 -0.166065316948817 3 3 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 4.738408521049229E-002 2 2 1 2 4.738408521049229E-002 2 2 2 1 4.738408521049229E-002 2 2 2 2 4.738408521049229E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 7.204309286536638E-002 1 1 1 2 1.00000000000000 1 3 1 2 7.204309286536638E-002 1 1 2 1 1.00000000000000 1 3 2 1 7.204309286536638E-002 1 1 2 2 1.00000000000000 1 3 2 2 7.204309286536638E-002 2 2 1 1 5.108498723565862E-003 2 3 1 1 -3.180733004941735E-002 2 2 1 2 5.108498723565862E-003 2 3 1 2 -3.180733004941735E-002 2 2 2 1 5.108498723565862E-003 2 3 2 1 -3.180733004941735E-002 2 2 2 2 5.108498723565862E-003 2 3 2 2 -3.180733004941735E-002 3 1 1 1 7.204309286536638E-002 3 2 1 1 -3.180733004941735E-002 3 3 1 1 1.00000000000000 3 1 1 2 7.204309286536638E-002 3 2 1 2 -3.180733004941735E-002 3 3 1 2 1.00000000000000 3 1 2 1 7.204309286536638E-002 3 2 2 1 -3.180733004941735E-002 3 3 2 1 1.00000000000000 3 1 2 2 7.204309286536638E-002 3 2 2 2 -3.180733004941735E-002 3 3 2 2 1.00000000000000 Saving potential parameters for atom 1 into 1 Calculation for atom 2 which has iucase= 2 ATPAR for spin up ATOMIC PARAMETERS FOR Ir2 ENERGY PARAMETERS ARE 0.40 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.722792E+00 0.107409E-01 0.701059E-01 0.344846E+00 1 0.721032E+00 0.702618E+00 0.454070E-01 -0.302523E+00 2 0.373014E+00 -0.409541E+00 -0.225872E+00 -0.422343E+00 3 -0.879034E+00 -0.792782E+00 0.685249E-01 0.346236E+00 LO COEFFICIENT: l,A,B,C 0 0.77773 8.01841 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.14815 0.00000 0.97571 0.00000 LO COEFFICIENT: l,A,B,C 1 0.31879 -5.06223 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.23669 0.00000 0.87862 0.00000 LO COEFFICIENT: l,A,B,C 2 0.94104 1.55408 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.73708 9.45526 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.03359 0.00000 0.99702 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Ir2 ENERGY PARAMETERS ARE 0.40 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.722793E+00 0.107375E-01 0.701057E-01 0.344846E+00 1 0.721032E+00 0.702621E+00 0.454079E-01 -0.302522E+00 2 0.373016E+00 -0.409536E+00 -0.225871E+00 -0.422343E+00 3 -0.879035E+00 -0.792786E+00 0.685247E-01 0.346236E+00 LO COEFFICIENT: l,A,B,C 0 0.77773 8.01842 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.14816 0.00000 0.97571 0.00000 LO COEFFICIENT: l,A,B,C 1 0.31880 -5.06220 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.23669 0.00000 0.87861 0.00000 LO COEFFICIENT: l,A,B,C 2 0.94104 1.55409 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.73708 9.45528 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.03360 0.00000 0.99702 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 9.008978845173631E-002 1 1 1 2 0.999999999999690 1 3 1 2 9.008421710926445E-002 1 1 2 1 0.999999999999690 1 3 2 1 9.009017925054036E-002 1 1 2 2 1.00000000000000 1 3 2 2 9.008460790702470E-002 2 2 1 1 6.145686065928424E-003 2 3 1 1 -4.484592159969646E-002 2 2 1 2 6.145685710923630E-003 2 3 1 2 -4.484582756099122E-002 2 2 2 1 6.145685710923630E-003 2 3 2 1 -4.484604763083714E-002 2 2 2 2 6.145685355950468E-003 2 3 2 2 -4.484595359271545E-002 3 1 1 1 9.008978845173631E-002 3 2 1 1 -4.484592159969646E-002 3 3 1 1 1.00000000000000 3 1 1 2 9.009017925054036E-002 3 2 1 2 -4.484604763083714E-002 3 3 1 2 0.999999999982687 3 1 2 1 9.008421710926445E-002 3 2 2 1 -4.484582756099122E-002 3 3 2 1 0.999999999982687 3 1 2 2 9.008460790702470E-002 3 2 2 2 -4.484595359271545E-002 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.413581633343188 1 1 1 2 0.999999999998004 1 3 1 2 0.413577863422644 1 1 2 1 0.999999999998004 1 3 2 1 0.413583414012160 1 1 2 2 1.00000000000000 1 3 2 2 0.413579644094706 2 2 1 1 3.505674823255357E-002 2 3 1 1 -0.166064744019098 2 2 1 2 3.505688903127147E-002 2 3 1 2 -0.166065028832103 2 2 2 1 3.505688903127147E-002 2 3 2 1 -0.166065320655264 2 2 2 2 3.505702983079269E-002 2 3 2 2 -0.166065605471142 3 1 1 1 0.413581633343188 3 2 1 1 -0.166064744019098 3 3 1 1 1.00000000000000 3 1 1 2 0.413583414012160 3 2 1 2 -0.166065320655264 3 3 1 2 0.999999999991214 3 1 2 1 0.413577863422644 3 2 2 1 -0.166065028832103 3 3 2 1 0.999999999991214 3 1 2 2 0.413579644094706 3 2 2 2 -0.166065605471142 3 3 2 2 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999996759 1 1 2 1 0.999999999996759 1 1 2 2 1.00000000000000 2 2 1 1 4.738434374951345E-002 2 2 1 2 4.738421447966156E-002 2 2 2 1 4.738421447966156E-002 2 2 2 2 4.738408521049229E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 7.204289945786387E-002 1 1 1 2 0.999999999999750 1 3 1 2 7.203071618741996E-002 1 1 2 1 0.999999999999750 1 3 2 1 7.204289821780903E-002 1 1 2 2 1.00000000000000 1 3 2 2 7.203071494553535E-002 2 2 1 1 5.108510832443226E-003 2 3 1 1 -3.180727286631048E-002 2 2 1 2 5.108504777991709E-003 2 3 1 2 -3.180713531141555E-002 2 2 2 1 5.108504777991709E-003 2 3 2 1 -3.180734075531538E-002 2 2 2 2 5.108498723565862E-003 2 3 2 2 -3.180720320136504E-002 3 1 1 1 7.204289945786387E-002 3 2 1 1 -3.180727286631048E-002 3 3 1 1 1.00000000000000 3 1 1 2 7.204289821780903E-002 3 2 1 2 -3.180734075531538E-002 3 3 1 2 0.999999999922034 3 1 2 1 7.203071618741996E-002 3 2 2 1 -3.180713531141555E-002 3 3 2 1 0.999999999922034 3 1 2 2 7.203071494553535E-002 3 2 2 2 -3.180720320136504E-002 3 3 2 2 1.00000000000000 Saving potential parameters for atom 2 into 2 ATOM= 3 left out ATPAR for spin up ATOMIC PARAMETERS FOR Sr3 ENERGY PARAMETERS ARE 0.40 -0.55 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.893021E-01 0.841686E+00 0.240346E+00 0.148463E+00 1 0.449559E+00 -0.189661E+00 -0.142436E+00 -0.360425E+00 2 -0.597378E+00 -0.880205E-01 0.898955E-01 0.329723E+00 3 -0.322150E+00 0.440370E-01 0.368273E+00 0.536587E+00 LO COEFFICIENT: l,A,B,C 0 0.99400 -0.36933 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.84761 0.00000 0.17740 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89738 2.83231 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.83971 0.00000 -2.76771 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Sr3 ENERGY PARAMETERS ARE 0.40 -0.55 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.892997E-01 0.841685E+00 0.240346E+00 0.148465E+00 1 0.449561E+00 -0.189658E+00 -0.142436E+00 -0.360425E+00 2 -0.597379E+00 -0.880234E-01 0.898954E-01 0.329723E+00 3 -0.322153E+00 0.440320E-01 0.368272E+00 0.536587E+00 LO COEFFICIENT: l,A,B,C 0 0.99400 -0.36932 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.84761 0.00000 0.17740 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89737 2.83232 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.83973 0.00000 -2.76772 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.831615558270920 1 1 1 2 0.999999999995816 1 3 1 2 0.831614498860327 1 1 2 1 0.999999999995816 1 3 2 1 0.831617160400090 1 1 2 2 1.00000000000000 1 3 2 2 0.831616100994050 2 2 1 1 8.769078888913145E-002 2 3 1 1 -0.163930210099001 2 2 1 2 8.769076203219438E-002 2 3 1 2 -0.163930673663469 2 2 2 1 8.769076203219438E-002 2 3 2 1 -0.163929457607439 2 2 2 2 8.769073517604185E-002 2 3 2 2 -0.163929921172740 3 1 1 1 0.831615558270920 3 2 1 1 -0.163930210099001 3 3 1 1 1.00000000000000 3 1 1 2 0.831617160400090 3 2 1 2 -0.163929457607439 3 3 1 2 0.999999999998156 3 1 2 1 0.831614498860327 3 2 2 1 -0.163930673663469 3 3 2 1 0.999999999998156 3 1 2 2 0.831616100994050 3 2 2 2 -0.163929921172740 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.986367820749280 1 1 1 2 0.999999999998832 1 3 1 2 0.986368129939123 1 1 2 1 0.999999999998832 1 3 2 1 0.986367570204833 1 1 2 2 1.00000000000000 1 3 2 2 0.986367879397510 2 2 1 1 2.427307045191462E-002 2 3 1 1 2.562422550748671E-002 2 2 1 2 2.427301549970299E-002 2 3 1 2 2.562393713169522E-002 2 2 2 1 2.427301549970299E-002 2 3 2 1 2.562440112889229E-002 2 2 2 2 2.427296054768099E-002 2 3 2 2 2.562411275383828E-002 3 1 1 1 0.986367820749280 3 2 1 1 2.562422550748671E-002 3 3 1 1 1.00000000000000 3 1 1 2 0.986367570204833 3 2 1 2 2.562440112889229E-002 3 3 1 2 0.999999999998226 3 1 2 1 0.986368129939123 3 2 2 1 2.562393713169522E-002 3 3 2 1 0.999999999998226 3 1 2 2 0.986367879397510 3 2 2 2 2.562411275383828E-002 3 3 2 2 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999999581 1 1 2 1 0.999999999999581 1 1 2 2 1.00000000000000 2 2 1 1 1.041751499467920E-002 2 2 1 2 1.041749920044270E-002 2 2 2 1 1.041749920044270E-002 2 2 2 2 1.041748340625847E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.528905349295333 1 1 1 2 0.999999999990831 1 3 1 2 -0.528913213221913 1 1 2 1 0.999999999990831 1 3 2 1 -0.528904045915043 1 1 2 2 1.00000000000000 1 3 2 2 -0.528911909886111 2 2 1 1 0.220106705246082 2 3 1 1 -0.148969203892677 2 2 1 2 0.220105714239397 2 3 1 2 -0.148964336524760 2 2 2 1 0.220105714239397 2 3 2 1 -0.148969527132656 2 2 2 2 0.220104723241386 2 3 2 2 -0.148964659801944 3 1 1 1 -0.528905349295333 3 2 1 1 -0.148969203892677 3 3 1 1 1.17013555345945 3 1 1 2 -0.528904045915043 3 2 1 2 -0.148969527132656 3 3 1 2 1.17013547284696 3 1 2 1 -0.528913213221913 3 2 2 1 -0.148964336524760 3 3 2 1 1.17013547284696 3 1 2 2 -0.528911909886111 3 2 2 2 -0.148964659801944 3 3 2 2 1.17013539240700 ATOM= 4 left out ATPAR for spin up ATOMIC PARAMETERS FOR Sr4 ENERGY PARAMETERS ARE 0.40 -0.58 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.893021E-01 0.841686E+00 0.240346E+00 0.148463E+00 1 0.453105E+00 -0.180660E+00 -0.141621E+00 -0.360760E+00 2 -0.597378E+00 -0.880205E-01 0.898955E-01 0.329723E+00 3 -0.322150E+00 0.440370E-01 0.368273E+00 0.536587E+00 LO COEFFICIENT: l,A,B,C 0 0.99400 -0.36933 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.84927 0.00000 0.17598 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89600 2.86669 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.79649 0.00000 -2.72399 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Sr4 ENERGY PARAMETERS ARE 0.40 -0.58 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.892997E-01 0.841685E+00 0.240346E+00 0.148465E+00 1 0.453106E+00 -0.180657E+00 -0.141620E+00 -0.360760E+00 2 -0.597379E+00 -0.880234E-01 0.898954E-01 0.329723E+00 3 -0.322153E+00 0.440320E-01 0.368272E+00 0.536587E+00 LO COEFFICIENT: l,A,B,C 0 0.99400 -0.36932 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.84927 0.00000 0.17597 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89600 2.86671 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.79650 0.00000 -2.72400 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.828959790928022 1 1 1 2 0.999999999995816 1 3 1 2 0.828958731065808 1 1 2 1 0.999999999995816 1 3 2 1 0.828961404395241 1 1 2 2 1.00000000000000 1 3 2 2 0.828960344537534 2 2 1 1 8.769078888913145E-002 2 3 1 1 -0.165087946321211 2 2 1 2 8.769076203219438E-002 2 3 1 2 -0.165088405198423 2 2 2 1 8.769076203219438E-002 2 3 2 1 -0.165087195903220 2 2 2 2 8.769073517604185E-002 2 3 2 2 -0.165087654781267 3 1 1 1 0.828959790928022 3 2 1 1 -0.165087946321211 3 3 1 1 1.00000000000000 3 1 1 2 0.828961404395241 3 2 1 2 -0.165087195903220 3 3 1 2 0.999999999998180 3 1 2 1 0.828958731065808 3 2 2 1 -0.165088405198423 3 3 2 1 0.999999999998180 3 1 2 2 0.828960344537534 3 2 2 2 -0.165087654781267 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.985722656005071 1 1 1 2 0.999999999998846 1 3 1 2 0.985722972369685 1 1 2 1 0.999999999998846 1 3 2 1 0.985722401126289 1 1 2 2 1.00000000000000 1 3 2 2 0.985722717493719 2 2 1 1 2.399380124742770E-002 2 3 1 1 2.606730073464417E-002 2 2 1 2 2.399374685332058E-002 2 3 1 2 2.606701423784740E-002 2 2 2 1 2.399374685332058E-002 2 3 2 1 2.606747240634570E-002 2 2 2 2 2.399369245940060E-002 2 3 2 2 2.606718591028420E-002 3 1 1 1 0.985722656005071 3 2 1 1 2.606730073464417E-002 3 3 1 1 1.00000000000000 3 1 1 2 0.985722401126289 3 2 1 2 2.606747240634570E-002 3 3 1 2 0.999999999998226 3 1 2 1 0.985722972369685 3 2 2 1 2.606701423784740E-002 3 3 2 1 0.999999999998226 3 1 2 2 0.985722717493719 3 2 2 2 2.606718591028420E-002 3 3 2 2 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999999581 1 1 2 1 0.999999999999581 1 1 2 2 1.00000000000000 2 2 1 1 1.041751499467920E-002 2 2 1 2 1.041749920044270E-002 2 2 2 1 1.041749920044270E-002 2 2 2 2 1.041748340625847E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.528905349295333 1 1 1 2 0.999999999990831 1 3 1 2 -0.528913213221913 1 1 2 1 0.999999999990831 1 3 2 1 -0.528904045915043 1 1 2 2 1.00000000000000 1 3 2 2 -0.528911909886111 2 2 1 1 0.220106705246082 2 3 1 1 -0.148969203892677 2 2 1 2 0.220105714239397 2 3 1 2 -0.148964336524760 2 2 2 1 0.220105714239397 2 3 2 1 -0.148969527132656 2 2 2 2 0.220104723241386 2 3 2 2 -0.148964659801944 3 1 1 1 -0.528905349295333 3 2 1 1 -0.148969203892677 3 3 1 1 1.17013555345945 3 1 1 2 -0.528904045915043 3 2 1 2 -0.148969527132656 3 3 1 2 1.17013547284696 3 1 2 1 -0.528913213221913 3 2 2 1 -0.148964336524760 3 3 2 1 1.17013547284696 3 1 2 2 -0.528911909886111 3 2 2 2 -0.148964659801944 3 3 2 2 1.17013539240700 ATOM= 5 left out ATPAR for spin up ATOMIC PARAMETERS FOR Sr5 ENERGY PARAMETERS ARE 0.40 -0.58 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.893021E-01 0.841686E+00 0.240346E+00 0.148463E+00 1 0.453103E+00 -0.180665E+00 -0.141621E+00 -0.360759E+00 2 -0.597378E+00 -0.880205E-01 0.898955E-01 0.329723E+00 3 -0.322150E+00 0.440370E-01 0.368273E+00 0.536587E+00 LO COEFFICIENT: l,A,B,C 0 0.99400 -0.36933 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.84927 0.00000 0.17598 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89600 2.86668 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.79651 0.00000 -2.72401 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Sr5 ENERGY PARAMETERS ARE 0.40 -0.58 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.892997E-01 0.841685E+00 0.240346E+00 0.148465E+00 1 0.453104E+00 -0.180662E+00 -0.141621E+00 -0.360759E+00 2 -0.597379E+00 -0.880234E-01 0.898954E-01 0.329723E+00 3 -0.322153E+00 0.440320E-01 0.368272E+00 0.536587E+00 LO COEFFICIENT: l,A,B,C 0 0.99400 -0.36932 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.84927 0.00000 0.17597 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89600 2.86669 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.79652 0.00000 -2.72403 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.828961226617425 1 1 1 2 0.999999999995816 1 3 1 2 0.828960166755415 1 1 2 1 0.999999999995816 1 3 2 1 0.828962840078547 1 1 2 2 1.00000000000000 1 3 2 2 0.828961780221044 2 2 1 1 8.769078888913145E-002 2 3 1 1 -0.165087323752455 2 2 1 2 8.769076203219438E-002 2 3 1 2 -0.165087782632192 2 2 2 1 8.769076203219438E-002 2 3 2 1 -0.165086573333343 2 2 2 2 8.769073517604185E-002 2 3 2 2 -0.165087032213915 3 1 1 1 0.828961226617425 3 2 1 1 -0.165087323752455 3 3 1 1 1.00000000000000 3 1 1 2 0.828962840078547 3 2 1 2 -0.165086573333343 3 3 1 2 0.999999999998181 3 1 2 1 0.828960166755415 3 2 2 1 -0.165087782632192 3 3 2 1 0.999999999998181 3 1 2 2 0.828961780221044 3 2 2 2 -0.165087032213915 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.985722992106947 1 1 1 2 0.999999999998846 1 3 1 2 0.985723308467867 1 1 2 1 0.999999999998846 1 3 2 1 0.985722737230379 1 1 2 2 1.00000000000000 1 3 2 2 0.985723053594115 2 2 1 1 2.399394475313557E-002 2 3 1 1 2.606707445680599E-002 2 2 1 2 2.399389035868198E-002 2 3 1 2 2.606678795904027E-002 2 2 2 1 2.399389035868198E-002 2 3 2 1 2.606724613047056E-002 2 2 2 2 2.399383596441554E-002 2 3 2 2 2.606695963344004E-002 3 1 1 1 0.985722992106947 3 2 1 1 2.606707445680599E-002 3 3 1 1 1.00000000000000 3 1 1 2 0.985722737230379 3 2 1 2 2.606724613047056E-002 3 3 1 2 0.999999999998226 3 1 2 1 0.985723308467867 3 2 2 1 2.606678795904027E-002 3 3 2 1 0.999999999998226 3 1 2 2 0.985723053594115 3 2 2 2 2.606695963344004E-002 3 3 2 2 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999999581 1 1 2 1 0.999999999999581 1 1 2 2 1.00000000000000 2 2 1 1 1.041751499467920E-002 2 2 1 2 1.041749920044270E-002 2 2 2 1 1.041749920044270E-002 2 2 2 2 1.041748340625847E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.528905349295333 1 1 1 2 0.999999999990831 1 3 1 2 -0.528913213221913 1 1 2 1 0.999999999990831 1 3 2 1 -0.528904045915043 1 1 2 2 1.00000000000000 1 3 2 2 -0.528911909886111 2 2 1 1 0.220106705246082 2 3 1 1 -0.148969203892677 2 2 1 2 0.220105714239397 2 3 1 2 -0.148964336524760 2 2 2 1 0.220105714239397 2 3 2 1 -0.148969527132656 2 2 2 2 0.220104723241386 2 3 2 2 -0.148964659801944 3 1 1 1 -0.528905349295333 3 2 1 1 -0.148969203892677 3 3 1 1 1.17013555345945 3 1 1 2 -0.528904045915043 3 2 1 2 -0.148969527132656 3 3 1 2 1.17013547284696 3 1 2 1 -0.528913213221913 3 2 2 1 -0.148964336524760 3 3 2 1 1.17013547284696 3 1 2 2 -0.528911909886111 3 2 2 2 -0.148964659801944 3 3 2 2 1.17013539240700 ATOM= 6 left out ATPAR for spin up ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.65 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.661653E+00 0.625164E+00 0.122614E+00 0.407124E+00 1 0.782475E+00 -0.390701E+00 -0.996420E-01 -0.392514E+00 2 -0.102913E+01 -0.610901E+00 0.635192E-01 0.373988E+00 3 -0.183875E+00 0.389818E+00 0.511524E+00 0.798630E+00 LO COEFFICIENT: l,A,B,C 0 0.91065 4.91407 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 3.55862 0.00000 -4.48556 0.00000 LO COEFFICIENT: l,A,B,C 1 0.88269 6.93161 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.65 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.661655E+00 0.625159E+00 0.122614E+00 0.407124E+00 1 0.782476E+00 -0.390697E+00 -0.996419E-01 -0.392514E+00 2 -0.102913E+01 -0.610905E+00 0.635192E-01 0.373988E+00 3 -0.183880E+00 0.389811E+00 0.511523E+00 0.798632E+00 LO COEFFICIENT: l,A,B,C 0 0.91065 4.91409 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 3.55863 0.00000 -4.48558 0.00000 LO COEFFICIENT: l,A,B,C 1 0.88269 6.93163 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.995590465802914 1 1 1 2 0.999999999999536 1 3 1 2 0.995590566140569 1 1 2 1 0.999999999999536 1 3 2 1 0.995590376235218 1 1 2 2 1.00000000000000 1 3 2 2 0.995590476573904 2 2 1 1 7.069526930782586E-003 2 3 1 1 7.885975371390406E-003 2 2 1 2 7.069517967282631E-003 2 3 1 2 7.885885826491834E-003 2 2 2 1 7.069517967282631E-003 2 3 2 1 7.886045307367107E-003 2 2 2 2 7.069509003801332E-003 2 3 2 2 7.885955762590763E-003 3 1 1 1 0.995590465802914 3 2 1 1 7.885975371390406E-003 3 3 1 1 1.00000000000000 3 1 1 2 0.995590376235218 3 2 1 2 7.886045307367107E-003 3 3 1 2 0.999999999999421 3 1 2 1 0.995590566140569 3 2 2 1 7.885885826491834E-003 3 3 2 1 0.999999999999421 3 1 2 2 0.995590476573904 3 2 2 2 7.885955762590763E-003 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.760377951084078 1 1 1 2 0.999999999999706 1 3 1 2 0.760378144802485 1 1 2 1 0.999999999999706 1 3 2 1 0.760377885738788 1 1 2 2 1.00000000000000 1 3 2 2 0.760378079458282 2 2 1 1 4.596849277996361E-003 2 3 1 1 4.787961277055662E-003 2 2 1 2 4.596843773730927E-003 2 3 1 2 4.787868557291557E-003 2 2 2 1 4.596843773730927E-003 2 3 2 1 4.787995991769015E-003 2 2 2 2 4.596838269475346E-003 2 3 2 2 4.787903272126047E-003 3 1 1 1 0.760377951084078 3 2 1 1 4.787961277055662E-003 3 3 1 1 0.640212518339571 3 1 1 2 0.760377885738788 3 2 1 2 4.787995991769015E-003 3 3 1 2 0.640212450718803 3 1 2 1 0.760378144802485 3 2 2 1 4.787868557291557E-003 3 3 2 1 0.640212450718803 3 1 2 2 0.760378079458282 3 2 2 2 4.787903272126047E-003 3 3 2 2 0.640212383100244 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999999883 1 1 2 1 0.999999999999883 1 1 2 2 1.00000000000000 2 2 1 1 2.592845864437503E-003 2 2 1 2 2.592844292464150E-003 2 2 2 1 2.592844292464150E-003 2 2 2 2 2.592842720495195E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.754718440154290 1 1 1 2 0.999999999995106 1 3 1 2 -0.754720695789573 1 1 2 1 0.999999999995106 1 3 2 1 -0.754717888861987 1 1 2 2 1.00000000000000 1 3 2 2 -0.754720144527831 2 2 1 1 0.161603598622923 2 3 1 1 -7.579509262575200E-002 2 2 1 2 0.161603442610807 2 3 1 2 -7.579119681981207E-002 2 2 2 1 0.161603442610807 2 3 2 1 -7.579593974790123E-002 2 2 2 2 0.161603286600457 2 3 2 2 -7.579204394817635E-002 3 1 1 1 -0.754718440154290 3 2 1 1 -7.579509262575200E-002 3 3 1 1 0.915120852673801 3 1 1 2 -0.754717888861987 3 2 1 2 -7.579593974790123E-002 3 3 1 2 0.915120524196571 3 1 2 1 -0.754720695789573 3 2 2 1 -7.579119681981207E-002 3 3 2 1 0.915120524196571 3 1 2 2 -0.754720144527831 3 2 2 2 -7.579204394817635E-002 3 3 2 2 0.915120195822577 ATOM= 7 left out ATPAR for spin up ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.63 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.658400E+00 0.635947E+00 0.122986E+00 0.406769E+00 1 0.782475E+00 -0.390701E+00 -0.996420E-01 -0.392514E+00 2 -0.102913E+01 -0.610901E+00 0.635192E-01 0.373988E+00 3 -0.183875E+00 0.389818E+00 0.511524E+00 0.798630E+00 LO COEFFICIENT: l,A,B,C 0 0.91140 4.87915 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 3.64660 0.00000 -4.57386 0.00000 LO COEFFICIENT: l,A,B,C 1 0.88269 6.93161 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.63 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.658401E+00 0.635942E+00 0.122986E+00 0.406769E+00 1 0.782476E+00 -0.390697E+00 -0.996419E-01 -0.392514E+00 2 -0.102913E+01 -0.610905E+00 0.635192E-01 0.373988E+00 3 -0.183880E+00 0.389811E+00 0.511523E+00 0.798632E+00 LO COEFFICIENT: l,A,B,C 0 0.91140 4.87916 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 3.64661 0.00000 -4.57387 0.00000 LO COEFFICIENT: l,A,B,C 1 0.88269 6.93163 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.995797274400523 1 1 1 2 0.999999999999534 1 3 1 2 0.995797372361492 1 1 2 1 0.999999999999534 1 3 2 1 0.995797186695553 1 1 2 2 1.00000000000000 1 3 2 2 0.995797284657557 2 2 1 1 7.113426547693592E-003 2 3 1 1 7.723158981418467E-003 2 2 1 2 7.113417541577440E-003 2 3 1 2 7.723069139729140E-003 2 2 2 1 7.113417541577440E-003 2 3 2 1 7.723229640285701E-003 2 2 2 2 7.113408535480064E-003 2 3 2 2 7.723139798718648E-003 3 1 1 1 0.995797274400523 3 2 1 1 7.723158981418467E-003 3 3 1 1 1.00000000000000 3 1 1 2 0.995797186695553 3 2 1 2 7.723229640285701E-003 3 3 1 2 0.999999999999421 3 1 2 1 0.995797372361492 3 2 2 1 7.723069139729140E-003 3 3 2 1 0.999999999999421 3 1 2 2 0.995797284657557 3 2 2 2 7.723139798718648E-003 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.760377951084078 1 1 1 2 0.999999999999706 1 3 1 2 0.760378144802485 1 1 2 1 0.999999999999706 1 3 2 1 0.760377885738788 1 1 2 2 1.00000000000000 1 3 2 2 0.760378079458282 2 2 1 1 4.596849277996361E-003 2 3 1 1 4.787961277055662E-003 2 2 1 2 4.596843773730927E-003 2 3 1 2 4.787868557291557E-003 2 2 2 1 4.596843773730927E-003 2 3 2 1 4.787995991769015E-003 2 2 2 2 4.596838269475346E-003 2 3 2 2 4.787903272126047E-003 3 1 1 1 0.760377951084078 3 2 1 1 4.787961277055662E-003 3 3 1 1 0.640212518339571 3 1 1 2 0.760377885738788 3 2 1 2 4.787995991769015E-003 3 3 1 2 0.640212450718803 3 1 2 1 0.760378144802485 3 2 2 1 4.787868557291557E-003 3 3 2 1 0.640212450718803 3 1 2 2 0.760378079458282 3 2 2 2 4.787903272126047E-003 3 3 2 2 0.640212383100244 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999999883 1 1 2 1 0.999999999999883 1 1 2 2 1.00000000000000 2 2 1 1 2.592845864437503E-003 2 2 1 2 2.592844292464150E-003 2 2 2 1 2.592844292464150E-003 2 2 2 2 2.592842720495195E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.754718440154290 1 1 1 2 0.999999999995106 1 3 1 2 -0.754720695789573 1 1 2 1 0.999999999995106 1 3 2 1 -0.754717888861987 1 1 2 2 1.00000000000000 1 3 2 2 -0.754720144527831 2 2 1 1 0.161603598622923 2 3 1 1 -7.579509262575200E-002 2 2 1 2 0.161603442610807 2 3 1 2 -7.579119681981207E-002 2 2 2 1 0.161603442610807 2 3 2 1 -7.579593974790123E-002 2 2 2 2 0.161603286600457 2 3 2 2 -7.579204394817635E-002 3 1 1 1 -0.754718440154290 3 2 1 1 -7.579509262575200E-002 3 3 1 1 0.915120852673801 3 1 1 2 -0.754717888861987 3 2 1 2 -7.579593974790123E-002 3 3 1 2 0.915120524196571 3 1 2 1 -0.754720695789573 3 2 2 1 -7.579119681981207E-002 3 3 2 1 0.915120524196571 3 1 2 2 -0.754720144527831 3 2 2 2 -7.579204394817635E-002 3 3 2 2 0.915120195822577 ATOM= 8 left out ATPAR for spin up ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.63 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.658398E+00 0.635951E+00 0.122986E+00 0.406769E+00 1 0.782475E+00 -0.390701E+00 -0.996420E-01 -0.392514E+00 2 -0.102913E+01 -0.610901E+00 0.635192E-01 0.373988E+00 3 -0.183875E+00 0.389818E+00 0.511524E+00 0.798630E+00 LO COEFFICIENT: l,A,B,C 0 0.91140 4.87913 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 3.64664 0.00000 -4.57389 0.00000 LO COEFFICIENT: l,A,B,C 1 0.88269 6.93161 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.63 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.658400E+00 0.635947E+00 0.122986E+00 0.406769E+00 1 0.782476E+00 -0.390697E+00 -0.996419E-01 -0.392514E+00 2 -0.102913E+01 -0.610905E+00 0.635192E-01 0.373988E+00 3 -0.183880E+00 0.389811E+00 0.511523E+00 0.798632E+00 LO COEFFICIENT: l,A,B,C 0 0.91140 4.87915 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 3.64665 0.00000 -4.57391 0.00000 LO COEFFICIENT: l,A,B,C 1 0.88269 6.93163 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.995797360722371 1 1 1 2 0.999999999999534 1 3 1 2 0.995797458682337 1 1 2 1 0.999999999999534 1 3 2 1 0.995797273018191 1 1 2 2 1.00000000000000 1 3 2 2 0.995797370979191 2 2 1 1 7.113445112912000E-003 2 3 1 1 7.723089938296824E-003 2 2 1 2 7.113436106761475E-003 2 3 1 2 7.723000096482251E-003 2 2 2 1 7.113436106761475E-003 2 3 2 1 7.723160597452054E-003 2 2 2 2 7.113427100629724E-003 2 3 2 2 7.723070755759737E-003 3 1 1 1 0.995797360722371 3 2 1 1 7.723089938296824E-003 3 3 1 1 1.00000000000000 3 1 1 2 0.995797273018191 3 2 1 2 7.723160597452054E-003 3 3 1 2 0.999999999999421 3 1 2 1 0.995797458682337 3 2 2 1 7.723000096482251E-003 3 3 2 1 0.999999999999421 3 1 2 2 0.995797370979191 3 2 2 2 7.723070755759737E-003 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.760377951084078 1 1 1 2 0.999999999999706 1 3 1 2 0.760378144802485 1 1 2 1 0.999999999999706 1 3 2 1 0.760377885738788 1 1 2 2 1.00000000000000 1 3 2 2 0.760378079458282 2 2 1 1 4.596849277996361E-003 2 3 1 1 4.787961277055662E-003 2 2 1 2 4.596843773730927E-003 2 3 1 2 4.787868557291557E-003 2 2 2 1 4.596843773730927E-003 2 3 2 1 4.787995991769015E-003 2 2 2 2 4.596838269475346E-003 2 3 2 2 4.787903272126047E-003 3 1 1 1 0.760377951084078 3 2 1 1 4.787961277055662E-003 3 3 1 1 0.640212518339571 3 1 1 2 0.760377885738788 3 2 1 2 4.787995991769015E-003 3 3 1 2 0.640212450718803 3 1 2 1 0.760378144802485 3 2 2 1 4.787868557291557E-003 3 3 2 1 0.640212450718803 3 1 2 2 0.760378079458282 3 2 2 2 4.787903272126047E-003 3 3 2 2 0.640212383100244 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999999883 1 1 2 1 0.999999999999883 1 1 2 2 1.00000000000000 2 2 1 1 2.592845864437503E-003 2 2 1 2 2.592844292464150E-003 2 2 2 1 2.592844292464150E-003 2 2 2 2 2.592842720495195E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.754718440154290 1 1 1 2 0.999999999995106 1 3 1 2 -0.754720695789573 1 1 2 1 0.999999999995106 1 3 2 1 -0.754717888861987 1 1 2 2 1.00000000000000 1 3 2 2 -0.754720144527831 2 2 1 1 0.161603598622923 2 3 1 1 -7.579509262575200E-002 2 2 1 2 0.161603442610807 2 3 1 2 -7.579119681981207E-002 2 2 2 1 0.161603442610807 2 3 2 1 -7.579593974790123E-002 2 2 2 2 0.161603286600457 2 3 2 2 -7.579204394817635E-002 3 1 1 1 -0.754718440154290 3 2 1 1 -7.579509262575200E-002 3 3 1 1 0.915120852673801 3 1 1 2 -0.754717888861987 3 2 1 2 -7.579593974790123E-002 3 3 1 2 0.915120524196571 3 1 2 1 -0.754720695789573 3 2 2 1 -7.579119681981207E-002 3 3 2 1 0.915120524196571 3 1 2 2 -0.754720144527831 3 2 2 2 -7.579204394817635E-002 3 3 2 2 0.915120195822577 ATOM= 9 left out ATPAR for spin up ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.69 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.665541E+00 0.612225E+00 0.122169E+00 0.407539E+00 1 0.782475E+00 -0.390701E+00 -0.996420E-01 -0.392514E+00 2 -0.102913E+01 -0.610901E+00 0.635192E-01 0.373988E+00 3 -0.183875E+00 0.389818E+00 0.511524E+00 0.798630E+00 LO COEFFICIENT: l,A,B,C 0 0.90975 4.95605 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 3.45885 0.00000 -4.38542 0.00000 LO COEFFICIENT: l,A,B,C 1 0.88269 6.93161 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.69 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.665542E+00 0.612221E+00 0.122169E+00 0.407539E+00 1 0.782476E+00 -0.390697E+00 -0.996419E-01 -0.392514E+00 2 -0.102913E+01 -0.610905E+00 0.635192E-01 0.373988E+00 3 -0.183880E+00 0.389811E+00 0.511523E+00 0.798632E+00 LO COEFFICIENT: l,A,B,C 0 0.90975 4.95606 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 3.45886 0.00000 -4.38543 0.00000 LO COEFFICIENT: l,A,B,C 1 0.88269 6.93163 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.995336914352130 1 1 1 2 0.999999999999539 1 3 1 2 0.995337017528345 1 1 2 1 0.999999999999539 1 3 2 1 0.995336822576757 1 1 2 2 1.00000000000000 1 3 2 2 0.995336925753999 2 2 1 1 7.017204034048316E-003 2 3 1 1 8.078868450866314E-003 2 2 1 2 7.017195121723347E-003 2 3 1 2 8.078779261426451E-003 2 2 2 1 7.017195121723347E-003 2 3 2 1 8.078937525564071E-003 2 2 2 2 7.017186209416892E-003 2 3 2 2 8.078848336246379E-003 3 1 1 1 0.995336914352130 3 2 1 1 8.078868450866314E-003 3 3 1 1 1.00000000000000 3 1 1 2 0.995336822576757 3 2 1 2 8.078937525564071E-003 3 3 1 2 0.999999999999421 3 1 2 1 0.995337017528345 3 2 2 1 8.078779261426451E-003 3 3 2 1 0.999999999999421 3 1 2 2 0.995336925753999 3 2 2 2 8.078848336246379E-003 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.760377951084078 1 1 1 2 0.999999999999706 1 3 1 2 0.760378144802485 1 1 2 1 0.999999999999706 1 3 2 1 0.760377885738788 1 1 2 2 1.00000000000000 1 3 2 2 0.760378079458282 2 2 1 1 4.596849277996361E-003 2 3 1 1 4.787961277055662E-003 2 2 1 2 4.596843773730927E-003 2 3 1 2 4.787868557291557E-003 2 2 2 1 4.596843773730927E-003 2 3 2 1 4.787995991769015E-003 2 2 2 2 4.596838269475346E-003 2 3 2 2 4.787903272126047E-003 3 1 1 1 0.760377951084078 3 2 1 1 4.787961277055662E-003 3 3 1 1 0.640212518339571 3 1 1 2 0.760377885738788 3 2 1 2 4.787995991769015E-003 3 3 1 2 0.640212450718803 3 1 2 1 0.760378144802485 3 2 2 1 4.787868557291557E-003 3 3 2 1 0.640212450718803 3 1 2 2 0.760378079458282 3 2 2 2 4.787903272126047E-003 3 3 2 2 0.640212383100244 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999999883 1 1 2 1 0.999999999999883 1 1 2 2 1.00000000000000 2 2 1 1 2.592845864437503E-003 2 2 1 2 2.592844292464150E-003 2 2 2 1 2.592844292464150E-003 2 2 2 2 2.592842720495195E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.754718440154290 1 1 1 2 0.999999999995106 1 3 1 2 -0.754720695789573 1 1 2 1 0.999999999995106 1 3 2 1 -0.754717888861987 1 1 2 2 1.00000000000000 1 3 2 2 -0.754720144527831 2 2 1 1 0.161603598622923 2 3 1 1 -7.579509262575200E-002 2 2 1 2 0.161603442610807 2 3 1 2 -7.579119681981207E-002 2 2 2 1 0.161603442610807 2 3 2 1 -7.579593974790123E-002 2 2 2 2 0.161603286600457 2 3 2 2 -7.579204394817635E-002 3 1 1 1 -0.754718440154290 3 2 1 1 -7.579509262575200E-002 3 3 1 1 0.915120852673801 3 1 1 2 -0.754717888861987 3 2 1 2 -7.579593974790123E-002 3 3 1 2 0.915120524196571 3 1 2 1 -0.754720695789573 3 2 2 1 -7.579119681981207E-002 3 3 2 1 0.915120524196571 3 1 2 2 -0.754720144527831 3 2 2 2 -7.579204394817635E-002 3 3 2 2 0.915120195822577 ATOM= 10 left out ATPAR for spin up ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.69 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.665539E+00 0.612232E+00 0.122169E+00 0.407539E+00 1 0.782475E+00 -0.390701E+00 -0.996420E-01 -0.392514E+00 2 -0.102913E+01 -0.610901E+00 0.635192E-01 0.373988E+00 3 -0.183875E+00 0.389818E+00 0.511524E+00 0.798630E+00 LO COEFFICIENT: l,A,B,C 0 0.90975 4.95603 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 3.45890 0.00000 -4.38547 0.00000 LO COEFFICIENT: l,A,B,C 1 0.88269 6.93161 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.69 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.665540E+00 0.612227E+00 0.122169E+00 0.407539E+00 1 0.782476E+00 -0.390697E+00 -0.996419E-01 -0.392514E+00 2 -0.102913E+01 -0.610905E+00 0.635192E-01 0.373988E+00 3 -0.183880E+00 0.389811E+00 0.511523E+00 0.798632E+00 LO COEFFICIENT: l,A,B,C 0 0.90975 4.95604 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 3.45891 0.00000 -4.38548 0.00000 LO COEFFICIENT: l,A,B,C 1 0.88269 6.93163 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.995337041015165 1 1 1 2 0.999999999999540 1 3 1 2 0.995337144189982 1 1 2 1 0.999999999999540 1 3 2 1 0.995336949240876 1 1 2 2 1.00000000000000 1 3 2 2 0.995337052416720 2 2 1 1 7.017229780441878E-003 2 3 1 1 8.078773846325178E-003 2 2 1 2 7.017220868105397E-003 2 3 1 2 8.078684656709944E-003 2 2 2 1 7.017220868105397E-003 2 3 2 1 8.078842921462513E-003 2 2 2 2 7.017211955787426E-003 2 3 2 2 8.078753731969450E-003 3 1 1 1 0.995337041015165 3 2 1 1 8.078773846325178E-003 3 3 1 1 1.00000000000000 3 1 1 2 0.995336949240876 3 2 1 2 8.078842921462513E-003 3 3 1 2 0.999999999999421 3 1 2 1 0.995337144189982 3 2 2 1 8.078684656709944E-003 3 3 2 1 0.999999999999421 3 1 2 2 0.995337052416720 3 2 2 2 8.078753731969450E-003 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.760377951084078 1 1 1 2 0.999999999999706 1 3 1 2 0.760378144802485 1 1 2 1 0.999999999999706 1 3 2 1 0.760377885738788 1 1 2 2 1.00000000000000 1 3 2 2 0.760378079458282 2 2 1 1 4.596849277996361E-003 2 3 1 1 4.787961277055662E-003 2 2 1 2 4.596843773730927E-003 2 3 1 2 4.787868557291557E-003 2 2 2 1 4.596843773730927E-003 2 3 2 1 4.787995991769015E-003 2 2 2 2 4.596838269475346E-003 2 3 2 2 4.787903272126047E-003 3 1 1 1 0.760377951084078 3 2 1 1 4.787961277055662E-003 3 3 1 1 0.640212518339571 3 1 1 2 0.760377885738788 3 2 1 2 4.787995991769015E-003 3 3 1 2 0.640212450718803 3 1 2 1 0.760378144802485 3 2 2 1 4.787868557291557E-003 3 3 2 1 0.640212450718803 3 1 2 2 0.760378079458282 3 2 2 2 4.787903272126047E-003 3 3 2 2 0.640212383100244 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999999883 1 1 2 1 0.999999999999883 1 1 2 2 1.00000000000000 2 2 1 1 2.592845864437503E-003 2 2 1 2 2.592844292464150E-003 2 2 2 1 2.592844292464150E-003 2 2 2 2 2.592842720495195E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.754718440154290 1 1 1 2 0.999999999995106 1 3 1 2 -0.754720695789573 1 1 2 1 0.999999999995106 1 3 2 1 -0.754717888861987 1 1 2 2 1.00000000000000 1 3 2 2 -0.754720144527831 2 2 1 1 0.161603598622923 2 3 1 1 -7.579509262575200E-002 2 2 1 2 0.161603442610807 2 3 1 2 -7.579119681981207E-002 2 2 2 1 0.161603442610807 2 3 2 1 -7.579593974790123E-002 2 2 2 2 0.161603286600457 2 3 2 2 -7.579204394817635E-002 3 1 1 1 -0.754718440154290 3 2 1 1 -7.579509262575200E-002 3 3 1 1 0.915120852673801 3 1 1 2 -0.754717888861987 3 2 1 2 -7.579593974790123E-002 3 3 1 2 0.915120524196571 3 1 2 1 -0.754720695789573 3 2 2 1 -7.579119681981207E-002 3 3 2 1 0.915120524196571 3 1 2 2 -0.754720144527831 3 2 2 2 -7.579204394817635E-002 3 3 2 2 0.915120195822577 ------------------------------------------------------------------------------ ----------------- SELF ENERGY AND ITS STRUCTURE ------------------------------ pr_proc= 1 tot-k= 72 pr_proc= 1 tot-k= 72 Full matrix of impurity levels follows icix= 1 -1.25783828 -0.00000000 -0.00000061 -0.00000000 0.00000021 -0.00000004 0.11231547 0.00283251 -0.00011219 -0.00119715 0.00000001 0.00000002 -0.00000061 0.00000000 -1.25844502 -0.00000000 0.11240508 -0.00268308 0.00001042 -0.00000011 -0.00000000 0.00000000 -0.00010902 0.00120493 0.00000021 0.00000004 0.11240508 0.00268308 -1.98917309 0.00000000 0.00001294 -0.00000030 -0.00000000 -0.00000001 0.00036790 -0.00018684 0.11231547 -0.00283251 0.00001042 0.00000011 0.00001294 0.00000030 -1.98911850 0.00000000 0.00036956 0.00018933 0.00000001 -0.00000001 -0.00011219 0.00119715 -0.00000000 -0.00000000 -0.00000000 0.00000001 0.00036956 -0.00018933 -2.02664987 -0.00000000 -0.00000000 -0.00000000 0.00000001 -0.00000002 -0.00010902 -0.00120493 0.00036790 0.00018684 0.00000001 0.00000001 -0.00000000 0.00000000 -2.02693452 0.00000000 icix= 1 at omega=0 -0.12115391 -0.00000000 0.00000502 -0.00000725 -0.00000222 0.00000203 0.05997101 0.00851844 0.00113843 -0.00057307 -0.00000212 -0.00000563 0.00000502 0.00000725 0.48375555 -0.00000000 -0.07570979 -0.07439887 0.00000570 0.00000052 -0.00000006 0.00000219 0.00092959 0.00009175 -0.00000222 -0.00000203 -0.07570979 0.07439887 -0.85979417 0.00000000 0.00001130 0.00000389 0.00000099 -0.00000065 -0.00030636 0.00010660 0.05997101 -0.00851844 0.00000570 -0.00000052 0.00001130 -0.00000389 -0.90347746 0.00000000 -0.00077384 0.00005554 -0.00000006 0.00000213 0.00113843 0.00057307 -0.00000006 -0.00000219 0.00000099 0.00000065 -0.00077384 -0.00005554 -0.55008805 -0.00000000 0.00000224 -0.00000012 -0.00000212 0.00000563 0.00092959 -0.00009175 -0.00030636 -0.00010660 -0.00000006 -0.00000213 0.00000224 0.00000012 -0.39808455 0.00000000 icix= 2 -1.25783828 0.00000000 -0.00000061 -0.00000000 0.00000021 -0.00000004 0.11231547 0.00283251 -0.00011219 -0.00119715 0.00000001 0.00000002 -0.00000061 0.00000000 -1.25844502 -0.00000000 0.11240508 -0.00268308 0.00001042 -0.00000011 -0.00000000 0.00000000 -0.00010902 0.00120493 0.00000021 0.00000004 0.11240508 0.00268308 -1.98917309 0.00000000 0.00001294 -0.00000030 -0.00000000 -0.00000001 0.00036790 -0.00018684 0.11231547 -0.00283251 0.00001042 0.00000011 0.00001294 0.00000030 -1.98911850 -0.00000000 0.00036956 0.00018933 0.00000001 -0.00000001 -0.00011219 0.00119715 -0.00000000 -0.00000000 -0.00000000 0.00000001 0.00036956 -0.00018933 -2.02664987 -0.00000000 -0.00000000 -0.00000000 0.00000001 -0.00000002 -0.00010902 -0.00120493 0.00036790 0.00018684 0.00000001 0.00000001 -0.00000000 0.00000000 -2.02693452 -0.00000000 icix= 2 at omega=0 -0.12115391 0.00000000 0.00000502 -0.00000726 -0.00000221 0.00000204 0.05997101 0.00851844 0.00113843 -0.00057307 -0.00000208 -0.00000560 0.00000502 0.00000726 0.48375555 -0.00000000 -0.07570979 -0.07439887 0.00000570 0.00000051 -0.00000005 0.00000216 0.00092959 0.00009175 -0.00000221 -0.00000204 -0.07570979 0.07439887 -0.85979417 0.00000000 0.00001129 0.00000389 0.00000096 -0.00000064 -0.00030636 0.00010660 0.05997101 -0.00851844 0.00000570 -0.00000051 0.00001129 -0.00000389 -0.90347746 -0.00000000 -0.00077384 0.00005554 -0.00000007 0.00000212 0.00113843 0.00057307 -0.00000005 -0.00000216 0.00000096 0.00000064 -0.00077384 -0.00005554 -0.55008805 -0.00000000 0.00000222 -0.00000013 -0.00000208 0.00000560 0.00092959 -0.00009175 -0.00030636 -0.00010660 -0.00000007 -0.00000212 0.00000222 0.00000013 -0.39808455 -0.00000000 icix= 3 -1.25783828 0.00000000 -0.00000060 0.00000001 0.00001042 -0.00000012 0.11231547 -0.00283251 -0.00011217 0.00119718 -0.00000000 0.00000001 -0.00000060 -0.00000001 -1.25844501 -0.00000000 0.11240508 0.00268308 0.00000020 -0.00000003 0.00000000 0.00000001 -0.00010904 -0.00120490 0.00001042 0.00000012 0.11240508 -0.00268308 -1.98917309 -0.00000000 0.00001294 0.00000031 0.00000000 -0.00000001 0.00036788 0.00018685 0.11231547 0.00283251 0.00000020 0.00000003 0.00001294 -0.00000031 -1.98911849 0.00000000 0.00036958 -0.00018932 0.00000000 -0.00000002 -0.00011217 -0.00119718 0.00000000 -0.00000001 0.00000000 0.00000001 0.00036958 0.00018932 -2.02664987 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000001 -0.00010904 0.00120490 0.00036788 -0.00018685 0.00000000 0.00000002 0.00000000 0.00000000 -2.02693452 0.00000000 icix= 3 at omega=0 -0.12115391 0.00000000 -0.00000366 -0.00000276 0.00000610 -0.00000061 0.05997102 -0.00851843 0.00113845 0.00057309 -0.00000248 0.00000204 -0.00000366 0.00000276 0.48375554 -0.00000000 -0.07570981 0.07439890 0.00000009 -0.00000150 0.00000003 -0.00000263 0.00092955 -0.00009170 0.00000610 0.00000061 -0.07570981 -0.07439890 -0.85979416 -0.00000000 0.00000913 -0.00000230 0.00000101 0.00000098 -0.00030641 -0.00010661 0.05997102 0.00851843 0.00000009 0.00000150 0.00000913 0.00000230 -0.90347746 0.00000000 -0.00077380 -0.00005554 0.00000017 -0.00000072 0.00113845 -0.00057309 0.00000003 0.00000263 0.00000101 -0.00000098 -0.00077380 0.00005554 -0.55008805 -0.00000000 0.00000095 0.00000279 -0.00000248 -0.00000204 0.00092955 0.00009170 -0.00030641 0.00010661 0.00000017 0.00000072 0.00000095 -0.00000279 -0.39808455 0.00000000 icix= 4 -1.25783828 -0.00000000 -0.00000060 0.00000001 0.00001042 -0.00000012 0.11231547 -0.00283251 -0.00011217 0.00119718 -0.00000000 0.00000001 -0.00000060 -0.00000001 -1.25844501 -0.00000000 0.11240508 0.00268308 0.00000020 -0.00000003 0.00000000 0.00000001 -0.00010904 -0.00120490 0.00001042 0.00000012 0.11240508 -0.00268308 -1.98917309 -0.00000000 0.00001294 0.00000031 0.00000000 -0.00000001 0.00036788 0.00018685 0.11231547 0.00283251 0.00000020 0.00000003 0.00001294 -0.00000031 -1.98911849 -0.00000000 0.00036958 -0.00018932 0.00000000 -0.00000002 -0.00011217 -0.00119718 0.00000000 -0.00000001 0.00000000 0.00000001 0.00036958 0.00018932 -2.02664987 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000001 -0.00010904 0.00120490 0.00036788 -0.00018685 0.00000000 0.00000002 0.00000000 0.00000000 -2.02693452 0.00000000 icix= 4 at omega=0 -0.12115391 -0.00000000 -0.00000363 -0.00000274 0.00000607 -0.00000063 0.05997102 -0.00851843 0.00113845 0.00057309 -0.00000248 0.00000203 -0.00000363 0.00000274 0.48375554 -0.00000000 -0.07570981 0.07439890 0.00000007 -0.00000149 -0.00000001 -0.00000264 0.00092955 -0.00009170 0.00000607 0.00000063 -0.07570981 -0.07439890 -0.85979416 -0.00000000 0.00000914 -0.00000230 0.00000105 0.00000099 -0.00030641 -0.00010661 0.05997102 0.00851843 0.00000007 0.00000149 0.00000914 0.00000230 -0.90347746 -0.00000000 -0.00077380 -0.00005554 0.00000017 -0.00000072 0.00113845 -0.00057309 -0.00000001 0.00000264 0.00000105 -0.00000099 -0.00077380 0.00005554 -0.55008805 -0.00000000 0.00000094 0.00000279 -0.00000248 -0.00000203 0.00092955 0.00009170 -0.00030641 0.00010661 0.00000017 0.00000072 0.00000094 -0.00000279 -0.39808455 0.00000000 icix= 5 -1.25797379 -0.00000000 -0.00000060 0.00000002 0.00000402 -0.00000611 0.11232947 -0.00308579 0.00087894 0.00119955 -0.00001104 0.00001095 -0.00000060 -0.00000002 -1.25858118 0.00000000 0.11240775 0.00323249 0.00000660 -0.00000643 0.00001103 0.00001094 0.00087624 -0.00120776 0.00000402 0.00000611 0.11240775 -0.00323249 -1.98929480 0.00000000 0.00001294 -0.00000036 0.00000157 0.00000145 -0.00034398 0.00017384 0.11232947 0.00308579 0.00000660 0.00000643 0.00001294 0.00000036 -1.98924391 0.00000000 -0.00034525 -0.00017644 -0.00000154 0.00000144 0.00087894 -0.00119955 0.00001103 -0.00001094 0.00000157 -0.00000145 -0.00034525 0.00017644 -2.02678289 0.00000000 0.00000000 -0.00000000 -0.00001104 -0.00001095 0.00087624 0.00120776 -0.00034398 -0.00017384 -0.00000154 -0.00000144 0.00000000 0.00000000 -2.02707191 -0.00000000 icix= 5 at omega=0 -0.12120089 -0.00000000 -0.00000253 -0.00000839 -0.00000445 -0.00000469 0.06130822 0.00019904 -0.00038251 0.00061838 -0.00000385 0.00000424 -0.00000253 0.00000839 0.48494622 0.00000000 -0.07630870 -0.06055889 0.00000830 -0.00001145 0.00001829 0.00001922 -0.00005513 -0.00014698 -0.00000445 0.00000469 -0.07630870 0.06055889 -0.86125468 0.00000000 0.00001159 0.00000460 -0.00000054 0.00000172 -0.00028483 -0.00007021 0.06130822 -0.00019904 0.00000830 0.00001145 0.00001159 -0.00000460 -0.90460180 0.00000000 0.00033529 -0.00006784 -0.00000509 0.00000513 -0.00038251 -0.00061838 0.00001829 -0.00001922 -0.00000054 -0.00000172 0.00033529 0.00006784 -0.55096652 0.00000000 0.00000065 -0.00000154 -0.00000385 -0.00000424 -0.00005513 0.00014698 -0.00028483 0.00007021 -0.00000509 -0.00000513 0.00000065 0.00000154 -0.39823936 -0.00000000 icix= 6 -1.25797379 0.00000000 -0.00000060 0.00000002 0.00000402 -0.00000611 0.11232947 -0.00308579 0.00087894 0.00119955 -0.00001104 0.00001095 -0.00000060 -0.00000002 -1.25858118 -0.00000000 0.11240775 0.00323249 0.00000660 -0.00000643 0.00001103 0.00001094 0.00087624 -0.00120776 0.00000402 0.00000611 0.11240775 -0.00323249 -1.98929480 0.00000000 0.00001294 -0.00000036 0.00000157 0.00000145 -0.00034398 0.00017384 0.11232947 0.00308579 0.00000660 0.00000643 0.00001294 0.00000036 -1.98924391 -0.00000000 -0.00034525 -0.00017644 -0.00000154 0.00000144 0.00087894 -0.00119955 0.00001103 -0.00001094 0.00000157 -0.00000145 -0.00034525 0.00017644 -2.02678289 -0.00000000 0.00000000 -0.00000000 -0.00001104 -0.00001095 0.00087624 0.00120776 -0.00034398 -0.00017384 -0.00000154 -0.00000144 0.00000000 0.00000000 -2.02707191 -0.00000000 icix= 6 at omega=0 -0.12120089 0.00000000 -0.00000256 -0.00000838 -0.00000444 -0.00000470 0.06130822 0.00019904 -0.00038251 0.00061838 -0.00000384 0.00000429 -0.00000256 0.00000838 0.48494622 -0.00000000 -0.07630870 -0.06055889 0.00000829 -0.00001145 0.00001830 0.00001922 -0.00005513 -0.00014698 -0.00000444 0.00000470 -0.07630870 0.06055889 -0.86125468 0.00000000 0.00001159 0.00000460 -0.00000054 0.00000172 -0.00028483 -0.00007021 0.06130822 -0.00019904 0.00000829 0.00001145 0.00001159 -0.00000460 -0.90460180 -0.00000000 0.00033529 -0.00006784 -0.00000509 0.00000512 -0.00038251 -0.00061838 0.00001830 -0.00001922 -0.00000054 -0.00000172 0.00033529 0.00006784 -0.55096652 -0.00000000 0.00000065 -0.00000155 -0.00000384 -0.00000429 -0.00005513 0.00014698 -0.00028483 0.00007021 -0.00000509 -0.00000512 0.00000065 0.00000155 -0.39823936 -0.00000000 icix= 7 -1.25797379 -0.00000000 -0.00000060 -0.00000001 0.00000660 -0.00000644 0.11232947 0.00308579 0.00087891 -0.00119952 0.00001104 0.00001095 -0.00000060 0.00000001 -1.25858119 0.00000000 0.11240775 -0.00323249 0.00000402 -0.00000610 -0.00001103 0.00001093 0.00087627 0.00120779 0.00000660 0.00000644 0.11240775 0.00323249 -1.98929479 -0.00000000 0.00001294 0.00000036 -0.00000155 0.00000144 -0.00034396 -0.00017383 0.11232947 -0.00308579 0.00000402 0.00000610 0.00001294 -0.00000036 -1.98924391 0.00000000 -0.00034527 0.00017644 0.00000156 0.00000145 0.00087891 0.00119952 -0.00001103 -0.00001093 -0.00000155 -0.00000144 -0.00034527 -0.00017644 -2.02678289 0.00000000 -0.00000000 -0.00000001 0.00001104 -0.00001095 0.00087627 -0.00120779 -0.00034396 0.00017383 0.00000156 -0.00000145 -0.00000000 0.00000001 -2.02707191 0.00000000 icix= 7 at omega=0 -0.12120089 -0.00000000 -0.00000098 -0.00000209 0.00000687 -0.00000522 0.06130822 -0.00019902 -0.00038254 -0.00061836 0.00000379 0.00000364 -0.00000098 0.00000209 0.48494622 0.00000000 -0.07630869 0.06055892 -0.00000346 -0.00001219 -0.00001727 0.00001827 -0.00005509 0.00014701 0.00000687 0.00000522 -0.07630869 -0.06055892 -0.86125468 -0.00000000 0.00000866 -0.00000135 0.00000033 0.00000170 -0.00028478 0.00007020 0.06130822 0.00019902 -0.00000346 0.00001219 0.00000866 0.00000135 -0.90460180 0.00000000 0.00033524 0.00006784 0.00000520 0.00000539 -0.00038254 0.00061836 -0.00001727 -0.00001827 0.00000033 -0.00000170 0.00033524 -0.00006784 -0.55096652 0.00000000 0.00000257 0.00000399 0.00000379 -0.00000364 -0.00005509 -0.00014701 -0.00028478 -0.00007020 0.00000520 -0.00000539 0.00000257 -0.00000399 -0.39823936 0.00000000 icix= 8 -1.25797379 -0.00000000 -0.00000060 -0.00000001 0.00000660 -0.00000644 0.11232947 0.00308579 0.00087891 -0.00119952 0.00001104 0.00001095 -0.00000060 0.00000001 -1.25858119 0.00000000 0.11240775 -0.00323249 0.00000402 -0.00000610 -0.00001103 0.00001093 0.00087627 0.00120779 0.00000660 0.00000644 0.11240775 0.00323249 -1.98929479 0.00000000 0.00001294 0.00000036 -0.00000155 0.00000144 -0.00034396 -0.00017383 0.11232947 -0.00308579 0.00000402 0.00000610 0.00001294 -0.00000036 -1.98924391 -0.00000000 -0.00034527 0.00017644 0.00000156 0.00000145 0.00087891 0.00119952 -0.00001103 -0.00001093 -0.00000155 -0.00000144 -0.00034527 -0.00017644 -2.02678289 0.00000000 -0.00000000 -0.00000001 0.00001104 -0.00001095 0.00087627 -0.00120779 -0.00034396 0.00017383 0.00000156 -0.00000145 -0.00000000 0.00000001 -2.02707191 0.00000000 icix= 8 at omega=0 -0.12120089 -0.00000000 -0.00000102 -0.00000210 0.00000688 -0.00000521 0.06130822 -0.00019902 -0.00038254 -0.00061836 0.00000380 0.00000362 -0.00000102 0.00000210 0.48494622 0.00000000 -0.07630869 0.06055892 -0.00000346 -0.00001219 -0.00001726 0.00001826 -0.00005509 0.00014701 0.00000688 0.00000521 -0.07630869 -0.06055892 -0.86125468 0.00000000 0.00000866 -0.00000135 0.00000033 0.00000171 -0.00028478 0.00007020 0.06130822 0.00019902 -0.00000346 0.00001219 0.00000866 0.00000135 -0.90460180 -0.00000000 0.00033524 0.00006784 0.00000519 0.00000539 -0.00038254 0.00061836 -0.00001726 -0.00001826 0.00000033 -0.00000171 0.00033524 -0.00006784 -0.55096652 0.00000000 0.00000256 0.00000401 0.00000380 -0.00000362 -0.00005509 -0.00014701 -0.00028478 -0.00007020 0.00000519 -0.00000539 0.00000256 -0.00000401 -0.39823936 0.00000000