******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= 48 0.07143 0.10000 0.07143 8.00000 0.07143 0.10000 0.21429 8.00000 0.07143 0.10000 0.35714 8.00000 0.07143 0.10000 0.50000 4.00000 0.07143 0.30000 0.07143 8.00000 0.07143 0.30000 0.21429 8.00000 0.07143 0.30000 0.35714 8.00000 0.07143 0.30000 0.50000 4.00000 0.07143 0.50000 0.07143 4.00000 0.07143 0.50000 0.21429 4.00000 0.07143 0.50000 0.35714 4.00000 0.07143 0.50000 0.50000 2.00000 0.21429 0.10000 0.07143 8.00000 0.21429 0.10000 0.21429 8.00000 0.21429 0.10000 0.35714 8.00000 0.21429 0.10000 0.50000 4.00000 0.21429 0.30000 0.07143 8.00000 0.21429 0.30000 0.21429 8.00000 0.21429 0.30000 0.35714 8.00000 0.21429 0.30000 0.50000 4.00000 0.21429 0.50000 0.07143 4.00000 0.21429 0.50000 0.21429 4.00000 0.21429 0.50000 0.35714 4.00000 0.21429 0.50000 0.50000 2.00000 0.35714 0.10000 0.07143 8.00000 0.35714 0.10000 0.21429 8.00000 0.35714 0.10000 0.35714 8.00000 0.35714 0.10000 0.50000 4.00000 0.35714 0.30000 0.07143 8.00000 0.35714 0.30000 0.21429 8.00000 0.35714 0.30000 0.35714 8.00000 0.35714 0.30000 0.50000 4.00000 0.35714 0.50000 0.07143 4.00000 0.35714 0.50000 0.21429 4.00000 0.35714 0.50000 0.35714 4.00000 0.35714 0.50000 0.50000 2.00000 0.50000 0.10000 0.07143 4.00000 0.50000 0.10000 0.21429 4.00000 0.50000 0.10000 0.35714 4.00000 0.50000 0.10000 0.50000 2.00000 0.50000 0.30000 0.07143 4.00000 0.50000 0.30000 0.21429 4.00000 0.50000 0.30000 0.35714 4.00000 0.50000 0.30000 0.50000 2.00000 0.50000 0.50000 0.07143 2.00000 0.50000 0.50000 0.21429 2.00000 0.50000 0.50000 0.35714 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 = SrIrO3 LATTICE = P LATTICE CONSTANTS ARE = 10.5679150 14.8986010 10.5125460 NUMBER OF ATOMS IN UNITCELL = 4 MODE OF CALCULATION IS = RELA IORD= 8 FNAMES= /tmp/haule/SrIrO3.vectorso_1 /tmp/haule/SrIrO3.vectorsodn_1 SrIrO3.energyso_1 SrIrO3.energysodn_1 BR1, BR2 0.59455 0.00000 0.00000 0.59455 0.00000 0.00000 0.00000 0.42173 0.00000 0.00000 0.42173 0.00000 0.00000 0.00000 0.59768 0.00000 0.00000 0.59768 Energy window: -0.0859 < E < 1.384 Projected density of states calculation for 4 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: 0.8039955-0.1744105 0.5684823 0.5817959 0.0331328-0.8126596 0.1229010 0.9841154 0.1281100 --------- 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: 0.8039955-0.1744105 0.5684823 0.5817959 0.0331328-0.8126596 0.1229010 0.9841154 0.1281100 --------- 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: 0.8039955-0.1744105 0.5684823 0.5817959 0.0331328-0.8126596 0.1229010 0.9841154 0.1281100 --------- 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: 0.8039955-0.1744105 0.5684823 0.5817959 0.0331328-0.8126596 0.1229010 0.9841154 0.1281100 ********** Start Reading Cix file ************* Correlated block number 1 Correlated index= 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 2 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 3 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= -0.0740 -0.3107 0.0000 0.6548 0.0740 -0.3190 -0.0290 0.0000 -0.0290 0.3190 0.3190 0.0290 0.0000 0.0290 -0.3190 -0.0740 0.6548 0.0000 -0.3107 0.0740 0.1260 0.2901 0.0000 0.5838 -0.1260 0.0412 0.0165 0.0000 -0.0165 -0.0412 -0.0412 0.0165 0.0000 -0.0165 0.0412 0.1260 0.5838 0.0000 0.2901 -0.1260 -0.1102 0.7962 0.0000 0.0860 0.1102 0.0000 0.0688 0.0000 -0.0772 0.0000 0.0000 0.0772 0.0000 -0.0688 0.0000 -0.1102 0.0860 0.0000 0.7962 0.1102 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= -0.3489 0.0988 0.0000 0.0000 0.3489 -0.0062 -0.0513 0.0000 -0.0513 0.0062 -0.0062 -0.0513 0.0000 -0.0513 0.0062 0.3489 0.0000 0.0000 -0.0988 -0.3489 0.3867 0.2160 0.0000 0.0000 -0.3867 -0.1012 -0.2942 0.0000 0.2942 0.1012 -0.1012 0.2942 0.0000 -0.2942 0.1012 -0.3867 0.0000 0.0000 -0.2160 0.3867 -0.2855 0.0000 0.0000 0.1950 0.2855 0.0000 0.2999 0.0000 0.1808 0.0000 0.0000 0.1808 0.0000 0.2999 0.0000 0.2855 -0.1950 0.0000 0.0000 -0.2855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1 0 0 0 0 0 0 0 0 0 0 2 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 3 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= -0.0740 -0.3107 0.0000 0.6548 0.0740 -0.3190 -0.0290 0.0000 -0.0290 0.3190 0.3190 0.0290 0.0000 0.0290 -0.3190 -0.0740 0.6548 0.0000 -0.3107 0.0740 0.1260 0.2901 0.0000 0.5838 -0.1260 0.0412 0.0165 0.0000 -0.0165 -0.0412 -0.0412 0.0165 0.0000 -0.0165 0.0412 0.1260 0.5838 0.0000 0.2901 -0.1260 -0.1102 0.7962 0.0000 0.0860 0.1102 0.0000 0.0688 0.0000 -0.0772 0.0000 0.0000 0.0772 0.0000 -0.0688 0.0000 -0.1102 0.0860 0.0000 0.7962 0.1102 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= -0.3489 0.0988 0.0000 0.0000 0.3489 -0.0062 -0.0513 0.0000 -0.0513 0.0062 -0.0062 -0.0513 0.0000 -0.0513 0.0062 0.3489 0.0000 0.0000 -0.0988 -0.3489 0.3867 0.2160 0.0000 0.0000 -0.3867 -0.1012 -0.2942 0.0000 0.2942 0.1012 -0.1012 0.2942 0.0000 -0.2942 0.1012 -0.3867 0.0000 0.0000 -0.2160 0.3867 -0.2855 0.0000 0.0000 0.1950 0.2855 0.0000 0.2999 0.0000 0.1808 0.0000 0.0000 0.1808 0.0000 0.2999 0.0000 0.2855 -0.1950 0.0000 0.0000 -0.2855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1 0 0 0 0 0 0 0 0 0 0 2 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 3 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= -0.0740 -0.3107 0.0000 0.6548 0.0740 -0.3190 -0.0290 0.0000 -0.0290 0.3190 0.3190 0.0290 0.0000 0.0290 -0.3190 -0.0740 0.6548 0.0000 -0.3107 0.0740 0.1260 0.2901 0.0000 0.5838 -0.1260 0.0412 0.0165 0.0000 -0.0165 -0.0412 -0.0412 0.0165 0.0000 -0.0165 0.0412 0.1260 0.5838 0.0000 0.2901 -0.1260 -0.1102 0.7962 0.0000 0.0860 0.1102 0.0000 0.0688 0.0000 -0.0772 0.0000 0.0000 0.0772 0.0000 -0.0688 0.0000 -0.1102 0.0860 0.0000 0.7962 0.1102 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= -0.3489 0.0988 0.0000 0.0000 0.3489 -0.0062 -0.0513 0.0000 -0.0513 0.0062 -0.0062 -0.0513 0.0000 -0.0513 0.0062 0.3489 0.0000 0.0000 -0.0988 -0.3489 0.3867 0.2160 0.0000 0.0000 -0.3867 -0.1012 -0.2942 0.0000 0.2942 0.1012 -0.1012 0.2942 0.0000 -0.2942 0.1012 -0.3867 0.0000 0.0000 -0.2160 0.3867 -0.2855 0.0000 0.0000 0.1950 0.2855 0.0000 0.2999 0.0000 0.1808 0.0000 0.0000 0.1808 0.0000 0.2999 0.0000 0.2855 -0.1950 0.0000 0.0000 -0.2855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1 0 0 0 0 0 0 0 0 0 0 2 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 3 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= -0.0740 -0.3107 0.0000 0.6548 0.0740 -0.3190 -0.0290 0.0000 -0.0290 0.3190 0.3190 0.0290 0.0000 0.0290 -0.3190 -0.0740 0.6548 0.0000 -0.3107 0.0740 0.1260 0.2901 0.0000 0.5838 -0.1260 0.0412 0.0165 0.0000 -0.0165 -0.0412 -0.0412 0.0165 0.0000 -0.0165 0.0412 0.1260 0.5838 0.0000 0.2901 -0.1260 -0.1102 0.7962 0.0000 0.0860 0.1102 0.0000 0.0688 0.0000 -0.0772 0.0000 0.0000 0.0772 0.0000 -0.0688 0.0000 -0.1102 0.0860 0.0000 0.7962 0.1102 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= -0.3489 0.0988 0.0000 0.0000 0.3489 -0.0062 -0.0513 0.0000 -0.0513 0.0062 -0.0062 -0.0513 0.0000 -0.0513 0.0062 0.3489 0.0000 0.0000 -0.0988 -0.3489 0.3867 0.2160 0.0000 0.0000 -0.3867 -0.1012 -0.2942 0.0000 0.2942 0.1012 -0.1012 0.2942 0.0000 -0.2942 0.1012 -0.3867 0.0000 0.0000 -0.2160 0.3867 -0.2855 0.0000 0.0000 0.1950 0.2855 0.0000 0.2999 0.0000 0.1808 0.0000 0.0000 0.1808 0.0000 0.2999 0.0000 0.2855 -0.1950 0.0000 0.0000 -0.2855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 WARNING: quantization axis from case.inso and local rotation axis are not paral lel! Non-tested. You are on your own. WARNING: quantization axis from case.inso and local rotation axis are not paral lel! Non-tested. You are on your own. WARNING: quantization axis from case.inso and local rotation axis are not paral lel! Non-tested. You are on your own. WARNING: quantization axis from case.inso and local rotation axis are not paral lel! Non-tested. You are on your own. Inside ROTDEF Operation 1 transforms atom 1 from first atom 1 Operation 3 transforms atom 2 from first atom 1 Operation 4 transforms atom 3 from first atom 1 Operation 5 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 3 transforms atom 7 from first atom 5 Operation 6 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 3 transforms atom 11 from first atom 9 Operation 6 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 3 transforms atom 15 from first atom 13 Operation 8 transforms atom 16 from first atom 13 Operation 4 transforms atom 17 from first atom 13 Operation 7 transforms atom 18 from first atom 13 Operation 6 transforms atom 19 from first atom 13 Operation 5 transforms atom 20 from first atom 13 Actual position of atom 1 is: 0.000000 0.000000 0.500000 Actual position of atom 2 is: 0.500000 0.000000 1.000000 Actual position of atom 3 is: 0.000000 0.500000 -0.500000 Actual position of atom 4 is: 0.500000 0.500000 1.000000 Actual position of atom 5 is: 0.490100 0.250000 0.508500 Actual position of atom 6 is: -0.490100 -0.250000 -0.508500 Actual position of atom 7 is: 0.009900 -0.250000 1.008500 Actual position of atom 8 is: 0.990100 0.250000 -0.008500 Actual position of atom 9 is: 0.073000 0.250000 0.506000 Actual position of atom 10 is: -0.073000 -0.250000 -0.506000 Actual position of atom 11 is: 0.427000 -0.250000 1.006000 Actual position of atom 12 is: 0.573000 0.250000 -0.006000 Actual position of atom 13 is: 0.714000 0.044000 0.292000 Actual position of atom 14 is: -0.714000 -0.044000 -0.292000 Actual position of atom 15 is: -0.214000 -0.044000 0.792000 Actual position of atom 16 is: 1.214000 0.044000 0.208000 Actual position of atom 17 is: -0.714000 0.544000 -0.292000 Actual position of atom 18 is: 0.714000 0.456000 0.292000 Actual position of atom 19 is: 1.214000 0.456000 0.208000 Actual position of atom 20 is: -0.214000 0.544000 0.792000 Combined transformation (acting on k-point) for correlated atoms including users rotation and internal local rotation catom 1 atom 1 0.47802 -0.07355 0.33977 0.34591 0.01397 -0.48571 0.07307 0.41503 0.07657 catom 2 atom 2 -0.47802 0.07355 0.33977 -0.34591 -0.01397 -0.48571 -0.07307 -0.41503 0.07657 catom 3 atom 3 -0.47802 -0.07355 -0.33977 -0.34591 0.01397 0.48571 -0.07307 0.41503 -0.07657 catom 4 atom 4 -0.47802 -0.07355 0.33977 -0.34591 0.01397 -0.48571 -0.07307 0.41503 0.07657 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 1.490116119384766E-008 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 1.490116119384766E-008 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 3.14159263868863 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 6.28318529227843 -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 3.14159266849095 -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 3.14159266849095 -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 6.28318529227843 -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 3.14159263868863 1.00000000000000 FNAME= SrIrO3.energyso_1 60 FNAME= SrIrO3.energysodn_1 59 Found EF.dat and EF is 0.628434808413838 EF finally set to 8.55029038866661 ********** Information about the atomic index arrays ************ iatom= 1 2 3 4 isort= 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 csort= 1 0 0 0 maxucase= 1 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 ***** Arrays for correlated blocks ****** norbitals= 4 maxdim2= 10 iorbital( 1, 1)= 1 iorbital( 2, 1)= 2 iorbital( 3, 1)= 3 iorbital( 4, 1)= 4 cix( 1, 1)= 1 cix( 2, 1)= 2 cix( 3, 1)= 3 cix( 4, 1)= 4 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 cixdim( 1)=10 noccur( 1, 1)= 2 noccur( 2, 1)= 2 noccur( 3, 1)= 2 cixdim( 2)=10 noccur( 1, 2)= 2 noccur( 2, 2)= 2 noccur( 3, 2)= 2 cixdim( 3)=10 noccur( 1, 3)= 2 noccur( 2, 3)= 2 noccur( 3, 3)= 2 cixdim( 4)=10 noccur( 1, 4)= 2 noccur( 2, 4)= 2 noccur( 3, 4)= 2 iSx( 1, 1)= 1 iSx( 2, 1)= 2 iSx( 3, 1)= 3 iSx( 4, 1)= 4 iSx( 5, 1)= 5 iSx( 6, 1)= 6 iSx( 7, 1)= 7 iSx( 8, 1)= 8 iSx( 9, 1)= 9 iSx(10, 1)= 10 iSx( 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 nindo( 1)= 10 nindo( 2)= 10 nindo( 3)= 10 nindo( 4)= 10 CF for iorb1= 1 iorb2= 1 -0.07403857 -0.34885775 -0.31067744 0.09883664 0.00000000 0.00000000 0.65478731 0.00000000 0.07403857 0.34885775 -0.31903962 -0.00618930 -0.02900010 -0.05131462 0.00000000 0.00000000 -0.02900026 -0.05131445 0.31903962 0.00618930 0.31903969 -0.00618944 0.02900009 -0.05131475 0.00000000 0.00000000 0.02900024 -0.05131458 -0.31903969 0.00618944 -0.07403828 0.34885806 0.65478711 0.00000000 0.00000000 0.00000000 -0.31067724 -0.09883629 0.07403828 -0.34885806 0.12601524 0.38669667 0.29006477 0.21599711 0.00000000 0.00000000 0.58384775 0.00000000 -0.12601524 -0.38669667 0.04124414 -0.10124465 0.01650992 -0.29415382 0.00000000 0.00000000 -0.01650993 0.29415379 -0.04124414 0.10124465 -0.04124399 -0.10124435 0.01650973 0.29415362 0.00000000 0.00000000 -0.01650974 -0.29415360 0.04124399 0.10124435 0.12601503 -0.38669639 0.58384802 0.00000000 0.00000000 0.00000000 0.29006532 -0.21599777 -0.12601503 0.38669639 -0.11015289 -0.28546915 0.79623534 0.00000000 0.00000000 0.00000000 0.08600015 0.19495357 0.11015289 0.28546915 -0.00000003 -0.00000013 0.06881626 0.29993903 0.00000000 0.00000000 -0.07719616 0.18081883 0.00000003 0.00000013 -0.00000003 0.00000013 0.07719636 0.18081874 0.00000000 0.00000000 -0.06881605 0.29993954 0.00000003 -0.00000013 -0.11015303 0.28546922 0.08599969 -0.19495400 0.00000000 0.00000000 0.79623503 0.00000000 0.11015303 -0.28546922 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 -0.07403857 -0.34885775 -0.31067744 0.09883664 0.00000000 0.00000000 0.65478731 0.00000000 0.07403857 0.34885775 -0.31903962 -0.00618930 -0.02900010 -0.05131462 0.00000000 0.00000000 -0.02900026 -0.05131445 0.31903962 0.00618930 0.31903969 -0.00618944 0.02900009 -0.05131475 0.00000000 0.00000000 0.02900024 -0.05131458 -0.31903969 0.00618944 -0.07403828 0.34885806 0.65478711 0.00000000 0.00000000 0.00000000 -0.31067724 -0.09883629 0.07403828 -0.34885806 0.12601524 0.38669667 0.29006477 0.21599711 0.00000000 0.00000000 0.58384775 0.00000000 -0.12601524 -0.38669667 0.04124414 -0.10124465 0.01650992 -0.29415382 0.00000000 0.00000000 -0.01650993 0.29415379 -0.04124414 0.10124465 -0.04124399 -0.10124435 0.01650973 0.29415362 0.00000000 0.00000000 -0.01650974 -0.29415360 0.04124399 0.10124435 0.12601503 -0.38669639 0.58384802 0.00000000 0.00000000 0.00000000 0.29006532 -0.21599777 -0.12601503 0.38669639 -0.11015289 -0.28546915 0.79623534 0.00000000 0.00000000 0.00000000 0.08600015 0.19495357 0.11015289 0.28546915 -0.00000003 -0.00000013 0.06881626 0.29993903 0.00000000 0.00000000 -0.07719616 0.18081883 0.00000003 0.00000013 -0.00000003 0.00000013 0.07719636 0.18081874 0.00000000 0.00000000 -0.06881605 0.29993954 0.00000003 -0.00000013 -0.11015303 0.28546922 0.08599969 -0.19495400 0.00000000 0.00000000 0.79623503 0.00000000 0.11015303 -0.28546922 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 -0.07403857 -0.34885775 -0.31067744 0.09883664 0.00000000 0.00000000 0.65478731 0.00000000 0.07403857 0.34885775 -0.31903962 -0.00618930 -0.02900010 -0.05131462 0.00000000 0.00000000 -0.02900026 -0.05131445 0.31903962 0.00618930 0.31903969 -0.00618944 0.02900009 -0.05131475 0.00000000 0.00000000 0.02900024 -0.05131458 -0.31903969 0.00618944 -0.07403828 0.34885806 0.65478711 0.00000000 0.00000000 0.00000000 -0.31067724 -0.09883629 0.07403828 -0.34885806 0.12601524 0.38669667 0.29006477 0.21599711 0.00000000 0.00000000 0.58384775 0.00000000 -0.12601524 -0.38669667 0.04124414 -0.10124465 0.01650992 -0.29415382 0.00000000 0.00000000 -0.01650993 0.29415379 -0.04124414 0.10124465 -0.04124399 -0.10124435 0.01650973 0.29415362 0.00000000 0.00000000 -0.01650974 -0.29415360 0.04124399 0.10124435 0.12601503 -0.38669639 0.58384802 0.00000000 0.00000000 0.00000000 0.29006532 -0.21599777 -0.12601503 0.38669639 -0.11015289 -0.28546915 0.79623534 0.00000000 0.00000000 0.00000000 0.08600015 0.19495357 0.11015289 0.28546915 -0.00000003 -0.00000013 0.06881626 0.29993903 0.00000000 0.00000000 -0.07719616 0.18081883 0.00000003 0.00000013 -0.00000003 0.00000013 0.07719636 0.18081874 0.00000000 0.00000000 -0.06881605 0.29993954 0.00000003 -0.00000013 -0.11015303 0.28546922 0.08599969 -0.19495400 0.00000000 0.00000000 0.79623503 0.00000000 0.11015303 -0.28546922 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 -0.07403857 -0.34885775 -0.31067744 0.09883664 0.00000000 0.00000000 0.65478731 0.00000000 0.07403857 0.34885775 -0.31903962 -0.00618930 -0.02900010 -0.05131462 0.00000000 0.00000000 -0.02900026 -0.05131445 0.31903962 0.00618930 0.31903969 -0.00618944 0.02900009 -0.05131475 0.00000000 0.00000000 0.02900024 -0.05131458 -0.31903969 0.00618944 -0.07403828 0.34885806 0.65478711 0.00000000 0.00000000 0.00000000 -0.31067724 -0.09883629 0.07403828 -0.34885806 0.12601524 0.38669667 0.29006477 0.21599711 0.00000000 0.00000000 0.58384775 0.00000000 -0.12601524 -0.38669667 0.04124414 -0.10124465 0.01650992 -0.29415382 0.00000000 0.00000000 -0.01650993 0.29415379 -0.04124414 0.10124465 -0.04124399 -0.10124435 0.01650973 0.29415362 0.00000000 0.00000000 -0.01650974 -0.29415360 0.04124399 0.10124435 0.12601503 -0.38669639 0.58384802 0.00000000 0.00000000 0.00000000 0.29006532 -0.21599777 -0.12601503 0.38669639 -0.11015289 -0.28546915 0.79623534 0.00000000 0.00000000 0.00000000 0.08600015 0.19495357 0.11015289 0.28546915 -0.00000003 -0.00000013 0.06881626 0.29993903 0.00000000 0.00000000 -0.07719616 0.18081883 0.00000003 0.00000013 -0.00000003 0.00000013 0.07719636 0.18081874 0.00000000 0.00000000 -0.06881605 0.29993954 0.00000003 -0.00000013 -0.11015303 0.28546922 0.08599969 -0.19495400 0.00000000 0.00000000 0.79623503 0.00000000 0.11015303 -0.28546922 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 2.53118012538446 1.44233333641455 3.01735113702167 Rspin= -0.700935 0.269714 -0.158924 0.640850 0.158924 0.640850 -0.700935 -0.269714 Rspin for iorb= 2 angles= 3.14159265358979 0.000000000000000E+000 0.000000000000000E+000 2.53118012538446 1.44233333641455 3.01735113702167 Rspin= -0.269714 -0.700935 -0.640850 -0.158924 0.640850 -0.158924 -0.269714 0.700935 Rspin for iorb= 3 angles= 3.14159265358979 3.14159265358979 0.000000000000000E+000 2.53118012538446 1.44233333641455 3.01735113702167 Rspin= 0.158924 0.640850 -0.700935 -0.269714 0.700935 -0.269714 0.158924 -0.640850 Rspin for iorb= 4 angles= 0.000000000000000E+000 3.14159265358979 0.000000000000000E+000 2.53118012538446 1.44233333641455 3.01735113702167 Rspin= -0.640850 0.158924 0.269714 -0.700935 -0.269714 -0.700935 -0.640850 -0.158924 Calculation for atom 1 which has iucase= 1 ATPAR for spin up ATOMIC PARAMETERS FOR Ir ENERGY PARAMETERS ARE 0.30 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.733219E+00 -0.410245E-01 0.680689E-01 0.344776E+00 1 0.713208E+00 0.747138E+00 0.574758E-01 -0.290364E+00 2 0.406617E+00 -0.345203E+00 -0.217759E+00 -0.430060E+00 3 -0.889222E+00 -0.844569E+00 0.664801E-01 0.344317E+00 LO COEFFICIENT: l,A,B,C 0 0.76364 8.22571 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.14544 0.00000 0.97531 0.00000 LO COEFFICIENT: l,A,B,C 1 0.37754 -4.68478 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.23782 0.00000 0.87246 0.00000 LO COEFFICIENT: l,A,B,C 2 0.93110 1.73861 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.72440 9.68946 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.03209 0.00000 0.99699 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Ir ENERGY PARAMETERS ARE 0.30 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.733219E+00 -0.410245E-01 0.680689E-01 0.344776E+00 1 0.713208E+00 0.747138E+00 0.574758E-01 -0.290364E+00 2 0.406617E+00 -0.345203E+00 -0.217759E+00 -0.430060E+00 3 -0.889222E+00 -0.844569E+00 0.664801E-01 0.344317E+00 LO COEFFICIENT: l,A,B,C 0 0.76364 8.22571 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.14544 0.00000 0.97531 0.00000 LO COEFFICIENT: l,A,B,C 1 0.37754 -4.68478 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.23782 0.00000 0.87246 0.00000 LO COEFFICIENT: l,A,B,C 2 0.93110 1.73861 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.72440 9.68946 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.03209 0.00000 0.99699 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 9.737495159616967E-002 1 1 1 2 1.00000000000000 1 3 1 2 9.737495159616967E-002 1 1 2 1 1.00000000000000 1 3 2 1 9.737495159616967E-002 1 1 2 2 1.00000000000000 1 3 2 2 9.737495159616967E-002 2 2 1 1 6.160811496773323E-003 2 3 1 1 -4.668380787198260E-002 2 2 1 2 6.160811496773323E-003 2 3 1 2 -4.668380787198260E-002 2 2 2 1 6.160811496773323E-003 2 3 2 1 -4.668380787198260E-002 2 2 2 2 6.160811496773323E-003 2 3 2 2 -4.668380787198260E-002 3 1 1 1 9.737495159616967E-002 3 2 1 1 -4.668380787198260E-002 3 3 1 1 1.00000000000000 3 1 1 2 9.737495159616967E-002 3 2 1 2 -4.668380787198260E-002 3 3 1 2 1.00000000000000 3 1 2 1 9.737495159616967E-002 3 2 2 1 -4.668380787198260E-002 3 3 2 1 1.00000000000000 3 1 2 2 9.737495159616967E-002 3 2 2 2 -4.668380787198260E-002 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.439177232605702 1 1 1 2 1.00000000000000 1 3 1 2 0.439177232605702 1 1 2 1 1.00000000000000 1 3 2 1 0.439177232605702 1 1 2 2 1.00000000000000 1 3 2 2 0.439177232605702 2 2 1 1 3.906957349425977E-002 2 3 1 1 -0.173701892236510 2 2 1 2 3.906957349425977E-002 2 3 1 2 -0.173701892236510 2 2 2 1 3.906957349425977E-002 2 3 2 1 -0.173701892236510 2 2 2 2 3.906957349425977E-002 2 3 2 2 -0.173701892236510 3 1 1 1 0.439177232605702 3 2 1 1 -0.173701892236510 3 3 1 1 1.00000000000000 3 1 1 2 0.439177232605702 3 2 1 2 -0.173701892236510 3 3 1 2 1.00000000000000 3 1 2 1 0.439177232605702 3 2 2 1 -0.173701892236510 3 3 2 1 1.00000000000000 3 1 2 2 0.439177232605702 3 2 2 2 -0.173701892236510 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 4.401860683928209E-002 2 2 1 2 4.401860683928209E-002 2 2 2 1 4.401860683928209E-002 2 2 2 2 4.401860683928209E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 7.793004681999893E-002 1 1 1 2 1.00000000000000 1 3 1 2 7.793004681999893E-002 1 1 2 1 1.00000000000000 1 3 2 1 7.793004681999893E-002 1 1 2 2 1.00000000000000 1 3 2 2 7.793004681999893E-002 2 2 1 1 5.061878065631600E-003 2 3 1 1 -3.416463081634545E-002 2 2 1 2 5.061878065631600E-003 2 3 1 2 -3.416463081634545E-002 2 2 2 1 5.061878065631600E-003 2 3 2 1 -3.416463081634545E-002 2 2 2 2 5.061878065631600E-003 2 3 2 2 -3.416463081634545E-002 3 1 1 1 7.793004681999893E-002 3 2 1 1 -3.416463081634545E-002 3 3 1 1 1.00000000000000 3 1 1 2 7.793004681999893E-002 3 2 1 2 -3.416463081634545E-002 3 3 1 2 1.00000000000000 3 1 2 1 7.793004681999893E-002 3 2 2 1 -3.416463081634545E-002 3 3 2 1 1.00000000000000 3 1 2 2 7.793004681999893E-002 3 2 2 2 -3.416463081634545E-002 3 3 2 2 1.00000000000000 Saving potential parameters for atom 1 into 1 ATOM= 2 left out ATPAR for spin up ATOMIC PARAMETERS FOR Sr ENERGY PARAMETERS ARE 0.30 -0.44 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.459466E+00 0.735240E+00 0.186625E+00 -0.155149E+00 1 0.254884E+00 -0.381265E+00 -0.271147E+00 -0.412495E+00 2 -0.577286E+00 -0.804268E-01 0.133851E+00 0.379851E+00 3 0.798802E+00 0.758773E+00 -0.714523E-01 -0.328897E+00 LO COEFFICIENT: l,A,B,C 0 0.77112 -1.89847 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.34008 0.00000 0.74162 0.00000 LO COEFFICIENT: l,A,B,C 1 0.96236 0.90464 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.17977 0.00000 -1.17358 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Sr ENERGY PARAMETERS ARE 0.30 -0.44 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.236647E+00 0.718656E+00 0.186657E+00 0.314249E+00 1 0.586647E+00 -0.349887E-01 -0.104511E+00 -0.349202E+00 2 -0.705290E+00 -0.403333E+00 0.476627E-01 0.322926E+00 3 -0.612179E+00 -0.328902E+00 0.161801E+00 0.427557E+00 LO COEFFICIENT: l,A,B,C 0 0.97149 1.23168 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 1.60097 0.00000 -0.66381 0.00000 LO COEFFICIENT: l,A,B,C 1 0.86203 4.83880 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 5.34086 0.00000 -6.21925 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.662833771733677 1 1 1 2 0.156505473819859 1 2 1 2 0.120704577711184 1 3 1 2 -6.104484308997428E-002 1 1 2 1 0.156505473819859 1 2 2 1 -0.291926750793857 1 3 2 1 0.725093060405471 1 1 2 2 1.00000000000000 1 3 2 2 0.942727653662955 2 2 1 1 0.112472462565031 2 3 1 1 -0.249453611129215 2 1 1 2 -0.291926750793857 2 2 1 2 2.843005601876726E-002 2 3 1 2 -0.323675654479626 2 1 2 1 0.120704577711184 2 2 2 1 2.843005601876726E-002 2 3 2 1 7.959096405358117E-003 2 2 2 2 3.704534898454719E-002 2 3 2 2 -6.408803949084377E-002 3 1 1 1 0.662833771733677 3 2 1 1 -0.249453611129215 3 3 1 1 1.00000000000000 3 1 1 2 0.725093060405471 3 2 1 2 7.959096405358117E-003 3 3 1 2 0.669377207995179 3 1 2 1 -6.104484308997428E-002 3 2 2 1 -0.323675654479626 3 3 2 1 0.669377207995179 3 1 2 2 0.942727653662955 3 2 2 2 -6.408803949084377E-002 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.970728834421680 1 1 1 2 0.646251105262226 1 2 1 2 3.147056761730289E-002 1 3 1 2 0.668109994895127 1 1 2 1 0.646251105262226 1 2 2 1 -0.200655340898008 1 3 2 1 0.464939283237079 1 1 2 2 1.00000000000000 1 3 2 2 0.996561282396789 2 2 1 1 9.024586875311148E-002 2 3 1 1 7.211737038796742E-002 2 1 1 2 -0.200655340898008 2 2 1 2 2.068793063576203E-002 2 3 1 2 -0.183673849953711 2 1 2 1 3.147056761730289E-002 2 2 2 1 2.068793063576203E-002 2 3 2 1 4.660705858313856E-002 2 2 2 2 1.097232157398753E-002 2 3 2 2 8.676432381494842E-003 3 1 1 1 0.970728834421680 3 2 1 1 7.211737038796742E-002 3 3 1 1 1.00000000000000 3 1 1 2 0.464939283237079 3 2 1 2 4.660705858313856E-002 3 3 1 2 0.499363192192700 3 1 2 1 0.668109994895127 3 2 2 1 -0.183673849953711 3 3 2 1 0.499363192192700 3 1 2 2 0.996561282396789 3 2 2 2 8.676432381494842E-003 3 3 2 2 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.653756388668440 1 2 1 2 7.689376810769630E-002 1 1 2 1 0.653756388668440 1 2 2 1 -9.021801801450430E-002 1 1 2 2 1.00000000000000 2 2 1 1 2.153710827965600E-002 2 1 1 2 -9.021801801450430E-002 2 2 1 2 1.237424253875196E-002 2 1 2 1 7.689376810769630E-002 2 2 2 1 1.237424253875196E-002 2 2 2 2 1.399654121562511E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.223709321728037 1 1 1 2 -0.951650889555949 1 2 1 2 5.861531712769325E-002 1 3 1 2 0.223709321728037 1 1 2 1 -0.951650889555949 1 2 2 1 -1.873192400853150E-002 1 3 2 1 -0.322659309779997 1 1 2 2 1.00000000000000 1 3 2 2 -0.322659309779997 2 2 1 1 5.556959668474611E-003 2 3 1 1 3.277501384845306E-002 2 1 1 2 -1.873192400853150E-002 2 2 1 2 -1.256020102785407E-002 2 3 1 2 3.277501384845306E-002 2 1 2 1 5.861531712769325E-002 2 2 2 1 -1.256020102785407E-002 2 3 2 1 -7.289352056935414E-002 2 2 2 2 3.779781730290015E-002 2 3 2 2 -7.289352056935414E-002 3 1 1 1 0.223709321728037 3 2 1 1 3.277501384845306E-002 3 3 1 1 1.11581418990808 3 1 1 2 -0.322659309779997 3 2 1 2 -7.289352056935414E-002 3 3 1 2 1.11581418990808 3 1 2 1 0.223709321728037 3 2 2 1 3.277501384845306E-002 3 3 2 1 1.11581418990808 3 1 2 2 -0.322659309779997 3 2 2 2 -7.289352056935414E-002 3 3 2 2 1.11581418990808 ATOM= 3 left out ATPAR for spin up ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.67 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.354415E+00 0.130880E+01 0.277098E+00 0.122677E+00 1 -0.867641E-01 -0.114845E+01 -0.298423E+00 -0.270631E+00 2 -0.710609E+00 -0.512990E-01 0.157963E+00 0.460635E+00 3 0.110915E+01 0.137885E+01 -0.649813E-01 -0.368571E+00 LO COEFFICIENT: l,A,B,C 0 0.94798 -1.21249 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 2.29991 0.00000 -1.39652 0.00000 LO COEFFICIENT: l,A,B,C 1 0.99720 -0.28993 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.67 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441573E+00 0.863594E+00 0.163456E+00 0.403195E+00 1 0.606920E+00 -0.612907E+00 -0.128314E+00 -0.396407E+00 2 -0.908465E+00 -0.328409E+00 0.805576E-01 0.380524E+00 3 0.935482E+00 0.141614E+01 0.126606E+00 -0.149722E+00 LO COEFFICIENT: l,A,B,C 0 0.95026 2.56712 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 1.59067 0.00000 -2.55855 0.00000 LO COEFFICIENT: l,A,B,C 1 0.91364 4.32150 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.971373847989455 1 1 1 2 0.407273969402596 1 2 1 2 6.004559743930761E-002 1 3 1 2 0.465778374025085 1 1 2 1 0.407273969402596 1 2 2 1 -0.208140561301920 1 3 2 1 0.205121216963326 1 1 2 2 1.00000000000000 1 3 2 2 0.992234481462713 2 2 1 1 6.893005952159452E-002 2 3 1 1 6.234005411238448E-002 2 1 1 2 -0.208140561301920 2 2 1 2 1.919917230268616E-002 2 3 1 2 -0.186794688815269 2 1 2 1 6.004559743930761E-002 2 2 2 1 1.919917230268616E-002 2 3 2 1 7.523376030671866E-002 2 2 2 2 1.471866052485656E-002 2 3 2 2 1.508727716578217E-002 3 1 1 1 0.971373847989455 3 2 1 1 6.234005411238448E-002 3 3 1 1 1.00000000000000 3 1 1 2 0.205121216963326 3 2 1 2 7.523376030671866E-002 3 3 1 2 0.280816534901162 3 1 2 1 0.465778374025085 3 2 2 1 -0.186794688815269 3 3 2 1 0.280816534901162 3 1 2 2 0.992234481462713 3 2 2 2 1.508727716578217E-002 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.736331487474146 1 1 1 2 0.477167381050553 1 2 1 2 3.683231091437396E-002 1 3 1 2 0.129371248249474 1 1 2 1 0.477167381050553 1 2 2 1 -0.200786300373678 1 3 2 1 0.682559738662787 1 1 2 2 1.00000000000000 1 3 2 2 0.718272035505017 2 2 1 1 6.644721590060673E-002 2 3 1 1 -6.766893880576882E-002 2 1 1 2 -0.200786300373678 2 2 1 2 1.445185636329893E-002 2 3 1 2 -0.197560830967234 2 1 2 1 3.683231091437396E-002 2 2 2 1 1.445185636329893E-002 2 3 2 1 3.225780897188649E-002 2 2 2 2 8.848962764501145E-003 2 3 2 2 -2.645279879127495E-002 3 1 1 1 0.736331487474146 3 2 1 1 -6.766893880576882E-002 3 3 1 1 0.738811322107978 3 1 1 2 0.682559738662787 3 2 1 2 3.225780897188649E-002 3 3 1 2 0.328470566756089 3 1 2 1 0.129371248249474 3 2 2 1 -0.197560830967234 3 3 2 1 0.328470566756089 3 1 2 2 0.718272035505017 3 2 2 2 -2.645279879127495E-002 3 3 2 2 0.691035416648652 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.807018360839545 1 2 1 2 1.019271512092117E-002 1 1 2 1 0.807018360839545 1 2 2 1 -6.241364663210662E-002 1 1 2 2 1.00000000000000 2 2 1 1 1.708864551245171E-002 2 1 1 2 -6.241364663210662E-002 2 2 1 2 5.767467918918239E-003 2 1 2 1 1.019271512092117E-002 2 2 2 1 5.767467918918239E-003 2 2 2 2 3.511478562300057E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.265540797547091 1 1 1 2 0.560236403285581 1 2 1 2 0.205584148090574 1 3 1 2 0.265540797547091 1 1 2 1 0.560236403285581 1 2 2 1 -2.849809461929116E-002 1 3 2 1 -0.521625004637275 1 1 2 2 1.00000000000000 1 3 2 2 -0.521625004637275 2 2 1 1 2.548058932484268E-003 2 3 1 1 2.792376017493912E-002 2 1 1 2 -2.849809461929116E-002 2 2 1 2 5.958880938868054E-003 2 3 1 2 2.792376017493912E-002 2 1 2 1 0.205584148090574 2 2 2 1 5.958880938868054E-003 2 3 2 1 0.159632920254025 2 2 2 2 6.287013561856107E-002 2 3 2 2 0.159632920254025 3 1 1 1 0.265540797547091 3 2 1 1 2.792376017493912E-002 3 3 1 1 0.952392609791813 3 1 1 2 -0.521625004637275 3 2 1 2 0.159632920254025 3 3 1 2 0.952392609791813 3 1 2 1 0.265540797547091 3 2 2 1 2.792376017493912E-002 3 3 2 1 0.952392609791813 3 1 2 2 -0.521625004637275 3 2 2 2 0.159632920254025 3 3 2 2 0.952392609791813 ATOM= 4 left out ATPAR for spin up ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.67 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.354692E+00 0.130892E+01 0.277025E+00 0.122406E+00 1 -0.867641E-01 -0.114845E+01 -0.298423E+00 -0.270631E+00 2 -0.710609E+00 -0.512990E-01 0.157963E+00 0.460635E+00 3 0.110915E+01 0.137885E+01 -0.649813E-01 -0.368571E+00 LO COEFFICIENT: l,A,B,C 0 0.94789 -1.21364 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 2.30247 0.00000 -1.39917 0.00000 LO COEFFICIENT: l,A,B,C 1 0.99720 -0.28993 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.67 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441410E+00 0.863998E+00 0.163476E+00 0.403157E+00 1 0.606920E+00 -0.612907E+00 -0.128314E+00 -0.396407E+00 2 -0.908465E+00 -0.328409E+00 0.805576E-01 0.380524E+00 3 0.935482E+00 0.141614E+01 0.126606E+00 -0.149722E+00 LO COEFFICIENT: l,A,B,C 0 0.95030 2.56595 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 1.59225 0.00000 -2.56014 0.00000 LO COEFFICIENT: l,A,B,C 1 0.91364 4.32150 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.971436151975151 1 1 1 2 0.407125886924080 1 2 1 2 6.006665714852615E-002 1 3 1 2 0.465591568285850 1 1 2 1 0.407125886924080 1 2 2 1 -0.208136437761690 1 3 2 1 0.205196454162228 1 1 2 2 1.00000000000000 1 3 2 2 0.992249562403008 2 2 1 1 6.891819598048861E-002 2 3 1 1 6.226785500884194E-002 2 1 1 2 -0.208136437761690 2 2 1 2 1.919798417727557E-002 2 3 1 2 -0.186816593030080 2 1 2 1 6.006665714852615E-002 2 2 2 1 1.919798417727557E-002 2 3 2 1 7.524063078279417E-002 2 2 2 2 1.472240722103183E-002 2 3 2 2 1.507460104633044E-002 3 1 1 1 0.971436151975151 3 2 1 1 6.226785500884194E-002 3 3 1 1 1.00000000000000 3 1 1 2 0.205196454162228 3 2 1 2 7.524063078279417E-002 3 3 1 2 0.280816534901162 3 1 2 1 0.465591568285850 3 2 2 1 -0.186816593030080 3 3 2 1 0.280816534901162 3 1 2 2 0.992249562403008 3 2 2 2 1.507460104633044E-002 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.736331487474146 1 1 1 2 0.477167381050553 1 2 1 2 3.683231091437396E-002 1 3 1 2 0.129371248249474 1 1 2 1 0.477167381050553 1 2 2 1 -0.200786300373678 1 3 2 1 0.682559738662787 1 1 2 2 1.00000000000000 1 3 2 2 0.718272035505017 2 2 1 1 6.644721590060673E-002 2 3 1 1 -6.766893880576882E-002 2 1 1 2 -0.200786300373678 2 2 1 2 1.445185636329893E-002 2 3 1 2 -0.197560830967234 2 1 2 1 3.683231091437396E-002 2 2 2 1 1.445185636329893E-002 2 3 2 1 3.225780897188649E-002 2 2 2 2 8.848962764501145E-003 2 3 2 2 -2.645279879127495E-002 3 1 1 1 0.736331487474146 3 2 1 1 -6.766893880576882E-002 3 3 1 1 0.738811322107978 3 1 1 2 0.682559738662787 3 2 1 2 3.225780897188649E-002 3 3 1 2 0.328470566756089 3 1 2 1 0.129371248249474 3 2 2 1 -0.197560830967234 3 3 2 1 0.328470566756089 3 1 2 2 0.718272035505017 3 2 2 2 -2.645279879127495E-002 3 3 2 2 0.691035416648652 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.807018360839545 1 2 1 2 1.019271512092117E-002 1 1 2 1 0.807018360839545 1 2 2 1 -6.241364663210662E-002 1 1 2 2 1.00000000000000 2 2 1 1 1.708864551245171E-002 2 1 1 2 -6.241364663210662E-002 2 2 1 2 5.767467918918239E-003 2 1 2 1 1.019271512092117E-002 2 2 2 1 5.767467918918239E-003 2 2 2 2 3.511478562300057E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.265540797547091 1 1 1 2 0.560236403285581 1 2 1 2 0.205584148090574 1 3 1 2 0.265540797547091 1 1 2 1 0.560236403285581 1 2 2 1 -2.849809461929116E-002 1 3 2 1 -0.521625004637275 1 1 2 2 1.00000000000000 1 3 2 2 -0.521625004637275 2 2 1 1 2.548058932484268E-003 2 3 1 1 2.792376017493912E-002 2 1 1 2 -2.849809461929116E-002 2 2 1 2 5.958880938868054E-003 2 3 1 2 2.792376017493912E-002 2 1 2 1 0.205584148090574 2 2 2 1 5.958880938868054E-003 2 3 2 1 0.159632920254025 2 2 2 2 6.287013561856107E-002 2 3 2 2 0.159632920254025 3 1 1 1 0.265540797547091 3 2 1 1 2.792376017493912E-002 3 3 1 1 0.952392609791813 3 1 1 2 -0.521625004637275 3 2 1 2 0.159632920254025 3 3 1 2 0.952392609791813 3 1 2 1 0.265540797547091 3 2 2 1 2.792376017493912E-002 3 3 2 1 0.952392609791813 3 1 2 2 -0.521625004637275 3 2 2 2 0.159632920254025 3 3 2 2 0.952392609791813 ------------------------------------------------------------------------------ ----------------- SELF ENERGY AND ITS STRUCTURE ------------------------------ pr_proc= 1 tot-k= 48 pr_proc= 1 tot-k= 48 Full matrix of impurity levels follows icix= 1 -1.45717179 0.00000000 0.00000026 0.00000103 0.33040515 0.07230495 -0.09986253 0.20402868 0.07351514 0.09340924 0.06633845 0.05042332 0.00000026 -0.00000103 -1.45717169 0.00000000 0.09986287 0.20402967 0.33040430 -0.07230404 -0.06633654 0.05042356 0.07351562 -0.09340872 0.33040515 -0.07230495 0.09986287 -0.20402967 -1.68823365 0.00000000 -0.00000019 -0.00000011 0.10420195 0.04670499 0.01838469 0.02892014 -0.09986253 -0.20402868 0.33040430 0.07230404 -0.00000019 0.00000011 -1.68823347 0.00000000 -0.01838590 0.02891936 0.10420198 -0.04670421 0.07351514 -0.09340924 -0.06633654 -0.05042356 0.10420195 -0.04670499 -0.01838590 -0.02891936 -1.76342871 0.00000000 0.00000166 0.00000062 0.06633845 -0.05042332 0.07351562 0.09340872 0.01838469 -0.02892014 0.10420198 0.04670421 0.00000166 -0.00000062 -1.76343033 0.00000000 icix= 1 at omega=0 0.43114166 0.00000000 -0.00000046 -0.00000017 0.10354924 0.03888687 -0.05680693 0.06953866 0.03497661 0.00064317 0.00815279 0.06905848 -0.00000046 0.00000017 0.43114130 0.00000000 0.05680676 0.06953844 0.10354989 -0.03888682 -0.00815256 0.06905845 0.03497672 -0.00064326 0.10354924 -0.03888687 0.05680676 -0.06953844 -0.21316688 0.00000000 0.00000010 -0.00000025 0.10895460 -0.12243761 0.01692295 -0.01805916 -0.05680693 -0.06953866 0.10354989 0.03888682 0.00000010 0.00000025 -0.21316670 0.00000000 -0.01692269 -0.01805885 0.10895421 0.12243708 0.03497661 -0.00064317 -0.00815256 -0.06905845 0.10895460 0.12243761 -0.01692269 0.01805885 -0.75440609 0.00000000 0.00000015 -0.00000005 0.00815279 -0.06905848 0.03497672 0.00064326 0.01692295 0.01805916 0.10895421 -0.12243708 0.00000015 0.00000005 -0.75440668 0.00000000 icix= 2 -1.45717179 0.00000000 0.00000026 0.00000103 0.33040515 0.07230495 -0.09986253 0.20402868 0.07351514 0.09340924 0.06633845 0.05042332 0.00000026 -0.00000103 -1.45717169 0.00000000 0.09986287 0.20402967 0.33040430 -0.07230404 -0.06633654 0.05042356 0.07351562 -0.09340872 0.33040515 -0.07230495 0.09986287 -0.20402967 -1.68823365 0.00000000 -0.00000019 -0.00000011 0.10420195 0.04670499 0.01838469 0.02892014 -0.09986253 -0.20402868 0.33040430 0.07230404 -0.00000019 0.00000011 -1.68823347 0.00000000 -0.01838590 0.02891936 0.10420198 -0.04670421 0.07351514 -0.09340924 -0.06633654 -0.05042356 0.10420195 -0.04670499 -0.01838590 -0.02891936 -1.76342871 0.00000000 0.00000166 0.00000062 0.06633845 -0.05042332 0.07351562 0.09340872 0.01838469 -0.02892014 0.10420198 0.04670421 0.00000166 -0.00000062 -1.76343033 0.00000000 icix= 2 at omega=0 0.43114166 0.00000000 -0.00000046 -0.00000017 0.10354924 0.03888687 -0.05680693 0.06953866 0.03497661 0.00064317 0.00815279 0.06905848 -0.00000046 0.00000017 0.43114130 0.00000000 0.05680676 0.06953844 0.10354989 -0.03888682 -0.00815256 0.06905845 0.03497672 -0.00064326 0.10354924 -0.03888687 0.05680676 -0.06953844 -0.21316688 0.00000000 0.00000010 -0.00000025 0.10895460 -0.12243761 0.01692295 -0.01805916 -0.05680693 -0.06953866 0.10354989 0.03888682 0.00000010 0.00000025 -0.21316670 0.00000000 -0.01692269 -0.01805885 0.10895421 0.12243708 0.03497661 -0.00064317 -0.00815256 -0.06905845 0.10895460 0.12243761 -0.01692269 0.01805885 -0.75440608 0.00000000 0.00000015 -0.00000005 0.00815279 -0.06905848 0.03497672 0.00064326 0.01692295 0.01805916 0.10895421 -0.12243708 0.00000015 0.00000005 -0.75440668 0.00000000 icix= 3 -1.45717161 0.00000000 -0.00000039 -0.00000142 0.33040411 0.07230419 -0.09986285 0.20402959 0.07351598 0.09340872 0.06633685 0.05042364 -0.00000039 0.00000142 -1.45717187 0.00000000 0.09986254 0.20402875 0.33040534 -0.07230480 -0.06633814 0.05042324 0.07351478 -0.09340924 0.33040411 -0.07230419 0.09986254 -0.20402875 -1.68823382 0.00000000 0.00000057 0.00000005 0.10420206 0.04670405 0.01838594 0.02891944 -0.09986285 -0.20402959 0.33040534 0.07230480 0.00000057 -0.00000005 -1.68823330 0.00000000 -0.01838464 0.02892006 0.10420187 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0.00815270 -0.06905866 0.03497632 0.00064328 0.01692296 0.01805869 0.10895428 -0.12243731 -0.00000008 -0.00000027 -0.75440631 0.00000000 icix= 4 -1.45717161 0.00000000 -0.00000039 -0.00000142 0.33040411 0.07230419 -0.09986285 0.20402959 0.07351598 0.09340872 0.06633685 0.05042364 -0.00000039 0.00000142 -1.45717187 0.00000000 0.09986254 0.20402875 0.33040534 -0.07230480 -0.06633814 0.05042324 0.07351478 -0.09340924 0.33040411 -0.07230419 0.09986254 -0.20402875 -1.68823382 0.00000000 0.00000057 0.00000005 0.10420206 0.04670405 0.01838594 0.02891944 -0.09986285 -0.20402959 0.33040534 0.07230480 0.00000057 -0.00000005 -1.68823330 0.00000000 -0.01838464 0.02892006 0.10420187 -0.04670515 0.07351598 -0.09340872 -0.06633814 -0.05042324 0.10420206 -0.04670405 -0.01838464 -0.02892006 -1.76343027 0.00000000 -0.00000147 -0.00000049 0.06633685 -0.05042364 0.07351478 0.09340924 0.01838594 -0.02891944 0.10420187 0.04670515 -0.00000147 0.00000049 -1.76342877 0.00000000 icix= 4 at omega=0 0.43114125 0.00000000 0.00000040 -0.00000002 0.10354954 0.03888717 -0.05680674 0.06953854 0.03497702 0.00064315 0.00815270 0.06905866 0.00000040 0.00000002 0.43114171 0.00000000 0.05680696 0.06953856 0.10354959 -0.03888653 -0.00815265 0.06905827 0.03497632 -0.00064328 0.10354954 -0.03888717 0.05680696 -0.06953856 -0.21316702 0.00000000 -0.00000009 0.00000029 0.10895452 -0.12243738 0.01692296 -0.01805869 -0.05680674 -0.06953854 0.10354959 0.03888653 -0.00000009 -0.00000029 -0.21316656 0.00000000 -0.01692268 -0.01805931 0.10895428 0.12243731 0.03497702 -0.00064315 -0.00815265 -0.06905827 0.10895452 0.12243738 -0.01692268 0.01805931 -0.75440645 0.00000000 -0.00000008 0.00000027 0.00815270 -0.06905866 0.03497632 0.00064328 0.01692296 0.01805869 0.10895428 -0.12243731 -0.00000008 -0.00000027 -0.75440631 0.00000000