******Program DMFT: Computes Gloc and Delta for Dynamical Mean Field Theory calculation ****** CALCULATION WITH COMPLEX VECTORS CALCULATION WITH SOC VECTORS REQUIRED Running DMFT in single processor mode newform= T numkpt= 140 0.03571 0.03571 0.05556 8.00000 0.03571 0.03571 0.16667 8.00000 0.03571 0.03571 0.27778 8.00000 0.03571 0.03571 0.38889 8.00000 0.03571 0.03571 0.50000 4.00000 0.03571 0.10714 0.05556 16.00000 0.03571 0.10714 0.16667 16.00000 0.03571 0.10714 0.27778 16.00000 0.03571 0.10714 0.38889 16.00000 0.03571 0.10714 0.50000 8.00000 0.03571 0.17857 0.05556 16.00000 0.03571 0.17857 0.16667 16.00000 0.03571 0.17857 0.27778 16.00000 0.03571 0.17857 0.38889 16.00000 0.03571 0.17857 0.50000 8.00000 0.03571 0.25000 0.05556 16.00000 0.03571 0.25000 0.16667 16.00000 0.03571 0.25000 0.27778 16.00000 0.03571 0.25000 0.38889 16.00000 0.03571 0.25000 0.50000 8.00000 0.03571 0.32143 0.05556 16.00000 0.03571 0.32143 0.16667 16.00000 0.03571 0.32143 0.27778 16.00000 0.03571 0.32143 0.38889 16.00000 0.03571 0.32143 0.50000 8.00000 0.03571 0.39286 0.05556 16.00000 0.03571 0.39286 0.16667 16.00000 0.03571 0.39286 0.27778 16.00000 0.03571 0.39286 0.38889 16.00000 0.03571 0.39286 0.50000 8.00000 0.03571 0.46429 0.05556 16.00000 0.03571 0.46429 0.16667 16.00000 0.03571 0.46429 0.27778 16.00000 0.03571 0.46429 0.38889 16.00000 0.03571 0.46429 0.50000 8.00000 0.10714 0.10714 0.05556 8.00000 0.10714 0.10714 0.16667 8.00000 0.10714 0.10714 0.27778 8.00000 0.10714 0.10714 0.38889 8.00000 0.10714 0.10714 0.50000 4.00000 0.10714 0.17857 0.05556 16.00000 0.10714 0.17857 0.16667 16.00000 0.10714 0.17857 0.27778 16.00000 0.10714 0.17857 0.38889 16.00000 0.10714 0.17857 0.50000 8.00000 0.10714 0.25000 0.05556 16.00000 0.10714 0.25000 0.16667 16.00000 0.10714 0.25000 0.27778 16.00000 0.10714 0.25000 0.38889 16.00000 0.10714 0.25000 0.50000 8.00000 0.10714 0.32143 0.05556 16.00000 0.10714 0.32143 0.16667 16.00000 0.10714 0.32143 0.27778 16.00000 0.10714 0.32143 0.38889 16.00000 0.10714 0.32143 0.50000 8.00000 0.10714 0.39286 0.05556 16.00000 0.10714 0.39286 0.16667 16.00000 0.10714 0.39286 0.27778 16.00000 0.10714 0.39286 0.38889 16.00000 0.10714 0.39286 0.50000 8.00000 0.10714 0.46429 0.05556 16.00000 0.10714 0.46429 0.16667 16.00000 0.10714 0.46429 0.27778 16.00000 0.10714 0.46429 0.38889 16.00000 0.10714 0.46429 0.50000 8.00000 0.17857 0.17857 0.05556 8.00000 0.17857 0.17857 0.16667 8.00000 0.17857 0.17857 0.27778 8.00000 0.17857 0.17857 0.38889 8.00000 0.17857 0.17857 0.50000 4.00000 0.17857 0.25000 0.05556 16.00000 0.17857 0.25000 0.16667 16.00000 0.17857 0.25000 0.27778 16.00000 0.17857 0.25000 0.38889 16.00000 0.17857 0.25000 0.50000 8.00000 0.17857 0.32143 0.05556 16.00000 0.17857 0.32143 0.16667 16.00000 0.17857 0.32143 0.27778 16.00000 0.17857 0.32143 0.38889 16.00000 0.17857 0.32143 0.50000 8.00000 0.17857 0.39286 0.05556 16.00000 0.17857 0.39286 0.16667 16.00000 0.17857 0.39286 0.27778 16.00000 0.17857 0.39286 0.38889 16.00000 0.17857 0.39286 0.50000 8.00000 0.17857 0.46429 0.05556 16.00000 0.17857 0.46429 0.16667 16.00000 0.17857 0.46429 0.27778 16.00000 0.17857 0.46429 0.38889 16.00000 0.17857 0.46429 0.50000 8.00000 0.25000 0.25000 0.05556 8.00000 0.25000 0.25000 0.16667 8.00000 0.25000 0.25000 0.27778 8.00000 0.25000 0.25000 0.38889 8.00000 0.25000 0.25000 0.50000 4.00000 0.25000 0.32143 0.05556 16.00000 0.25000 0.32143 0.16667 16.00000 0.25000 0.32143 0.27778 16.00000 0.25000 0.32143 0.38889 16.00000 0.25000 0.32143 0.50000 8.00000 0.25000 0.39286 0.05556 16.00000 0.25000 0.39286 0.16667 16.00000 0.25000 0.39286 0.27778 16.00000 0.25000 0.39286 0.38889 16.00000 0.25000 0.39286 0.50000 8.00000 0.25000 0.46429 0.05556 16.00000 0.25000 0.46429 0.16667 16.00000 0.25000 0.46429 0.27778 16.00000 0.25000 0.46429 0.38889 16.00000 0.25000 0.46429 0.50000 8.00000 0.32143 0.32143 0.05556 8.00000 0.32143 0.32143 0.16667 8.00000 0.32143 0.32143 0.27778 8.00000 0.32143 0.32143 0.38889 8.00000 0.32143 0.32143 0.50000 4.00000 0.32143 0.39286 0.05556 16.00000 0.32143 0.39286 0.16667 16.00000 0.32143 0.39286 0.27778 16.00000 0.32143 0.39286 0.38889 16.00000 0.32143 0.39286 0.50000 8.00000 0.32143 0.46429 0.05556 16.00000 0.32143 0.46429 0.16667 16.00000 0.32143 0.46429 0.27778 16.00000 0.32143 0.46429 0.38889 16.00000 0.32143 0.46429 0.50000 8.00000 0.39286 0.39286 0.05556 8.00000 0.39286 0.39286 0.16667 8.00000 0.39286 0.39286 0.27778 8.00000 0.39286 0.39286 0.38889 8.00000 0.39286 0.39286 0.50000 4.00000 0.39286 0.46429 0.05556 16.00000 0.39286 0.46429 0.16667 16.00000 0.39286 0.46429 0.27778 16.00000 0.39286 0.46429 0.38889 16.00000 0.39286 0.46429 0.50000 8.00000 0.46429 0.46429 0.05556 8.00000 0.46429 0.46429 0.16667 8.00000 0.46429 0.46429 0.27778 8.00000 0.46429 0.46429 0.38889 8.00000 0.46429 0.46429 0.50000 4.00000 -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = PuCoGa5( PRL 100, 075403 2008 A.Hiess ) LATTICE = P LATTICE CONSTANTS ARE = 7.9984870 7.9984870 12.8215760 NUMBER OF ATOMS IN UNITCELL = 4 MODE OF CALCULATION IS = RELA IORD= 16 BR1, BR2 0.78555 0.00000 0.00000 0.78555 0.00000 0.00000 0.00000 0.78555 0.00000 0.00000 0.78555 0.00000 0.00000 0.00000 0.49005 0.00000 0.00000 0.49005 Energy window: 0.1769 < E < 1.059 Projected density of states calculation for 1 atoms --------- atom 1 ------------- l= 3 qsplit= -1 Symmetrization over eq. k-points is performed The actual position of the atom 1 is: 0.000000 0.000000 0.000000 ********** Start Reading Cix file ************* Correlated block number 1 Correlated index= 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 Real part of unitary matrix= 0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Imaginary part of unitary matrix= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 At least one transformation matrix is not Identity Magnetic system with s-o coupling; M theta, phi: 0.0000 0.0000 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 2.580956827951785E-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 3.14159262778022 1.00000000000000 in global cartezian coordinates: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 3 -1.57079632679490 1.00000000000000 in global cartezian coordinates: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 4 1.57079632679490 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 6.28318528137002 -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 3.14159267939936 -1.00000000000000 in global cartezian coordinates: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 ____________________________ in spin coordinates: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 7 1.57079632679490 -1.00000000000000 in global cartezian coordinates: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 ____________________________ in spin coordinates: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 8 4.71238898038469 -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 9 2.580956827951785E-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 10 3.14159262778022 1.00000000000000 in global cartezian coordinates: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 ____________________________ in spin coordinates: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 11 -1.57079632679490 1.00000000000000 in global cartezian coordinates: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 ____________________________ in spin coordinates: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 12 1.57079632679490 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 13 6.28318528137002 -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 14 3.14159267939936 -1.00000000000000 in global cartezian coordinates: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 15 1.57079632679490 -1.00000000000000 in global cartezian coordinates: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 16 4.71238898038469 -1.00000000000000 Found EF.dat and EF is 0.614959396886646 EF finally set to 8.36694809107000 ********** Information about the atomic index arrays ************ iatom= 1 isort= 1 2 3 4 4 4 4 csort= 1 0 0 0 maxucase= 1 icase, iucase, jatom, latom= 1 1 1 1 ***** Arrays for correlated blocks ****** norbitals= 1 maxdim2= 14 iorbital( 1, 1)= 1 cix( 1, 1)= 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 10 10 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 11 11 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 12 12 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 13 13 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 14 14 14 cixdim( 1)=14 noccur( 1, 1)= 6 noccur( 2, 1)= 8 iSx( 1, 1)= 1 iSx( 2, 1)= 2 iSx( 3, 1)= 3 iSx( 4, 1)= 4 iSx( 5, 1)= 5 iSx( 6, 1)= 6 iSx( 7, 1)= 7 iSx( 8, 1)= 8 iSx( 9, 1)= 9 iSx(10, 1)= 10 iSx(11, 1)= 11 iSx(12, 1)= 12 iSx(13, 1)= 13 iSx(14, 1)= 14 nindo( 1)= 14 CF for iorb1= 1 iorb2= 1 0.92582010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.37796447 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.84515425 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.53452248 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.75592895 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.65465367 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.65465367 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.75592895 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.53452248 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.84515425 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.37796447 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.92582010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.37796447 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.92582010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.53452248 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.84515425 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.65465367 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.75592895 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.75592895 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.65465367 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.84515425 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.53452248 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.92582010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.37796447 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Calculation for atom 1 which has iucase= 1 ATPAR for spin up ATOMIC PARAMETERS FOR Pu1 ENERGY PARAMETERS ARE 0.30 -0.75 0.30 0.64 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.553213E+00 0.298218E+00 -0.139194E-01 -0.296722E+00 1 0.201872E+00 -0.288202E+00 -0.275698E+00 -0.399033E+00 2 -0.473997E+00 -0.619449E-02 0.125016E+00 0.339215E+00 3 -0.141546E+00 0.147502E+00 0.549870E+00 0.557710E+00 LO COEFFICIENT: l,A,B,C 0 0.13190 5.24214 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.20813 0.00000 0.92229 0.00000 LO COEFFICIENT: l,A,B,C 1 0.96732 0.70829 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.36200 0.00000 0.65864 0.00000 LO COEFFICIENT: l,A,B,C 1 3.50156 0.00000 0.00000 -4.22398 LO COEFFICIENT: l,A,B,C 2 0.85967 3.25944 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 0.02358 0.00000 0.99943 0.00000 LO COEFFICIENT: l,A,B,C 3 0.97981 0.25222 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Pu1 ENERGY PARAMETERS ARE 0.30 -0.75 0.30 0.64 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.553213E+00 0.298218E+00 -0.139194E-01 -0.296722E+00 1 0.201872E+00 -0.288202E+00 -0.275698E+00 -0.399033E+00 2 -0.473997E+00 -0.619449E-02 0.125016E+00 0.339215E+00 3 -0.141546E+00 0.147502E+00 0.549870E+00 0.557710E+00 LO COEFFICIENT: l,A,B,C 0 0.13190 5.24214 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.20813 0.00000 0.92229 0.00000 LO COEFFICIENT: l,A,B,C 1 0.96732 0.70829 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.36200 0.00000 0.65864 0.00000 LO COEFFICIENT: l,A,B,C 1 3.50156 0.00000 0.00000 -4.22398 LO COEFFICIENT: l,A,B,C 2 0.85967 3.25944 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 0.02358 0.00000 0.99943 0.00000 LO COEFFICIENT: l,A,B,C 3 0.97981 0.25222 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.276260593831230 1 1 1 2 1.00000000000000 1 3 1 2 0.276260593831230 1 1 2 1 1.00000000000000 1 3 2 1 0.276260593831230 1 1 2 2 1.00000000000000 1 3 2 2 0.276260593831230 2 2 1 1 3.575694204037108E-002 2 3 1 1 -0.168421472784607 2 2 1 2 3.575694204037108E-002 2 3 1 2 -0.168421472784607 2 2 2 1 3.575694204037108E-002 2 3 2 1 -0.168421472784607 2 2 2 2 3.575694204037108E-002 2 3 2 2 -0.168421472784607 3 1 1 1 0.276260593831230 3 2 1 1 -0.168421472784607 3 3 1 1 1.00000000000000 3 1 1 2 0.276260593831230 3 2 1 2 -0.168421472784607 3 3 1 2 1.00000000000000 3 1 2 1 0.276260593831230 3 2 2 1 -0.168421472784607 3 3 2 1 1.00000000000000 3 1 2 2 0.276260593831230 3 2 2 2 -0.168421472784607 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.912517586077290 1 4 1 1 0.983837079732060 1 1 1 2 1.00000000000000 1 3 1 2 0.912517586077290 1 4 1 2 0.983837079732060 1 1 2 1 1.00000000000000 1 3 2 1 0.912517586077290 1 4 2 1 0.983837079732060 1 1 2 2 1.00000000000000 1 3 2 2 0.912517586077290 1 4 2 2 0.983837079732060 2 2 1 1 0.128170098012411 2 3 1 1 0.146251995308145 2 4 1 1 3.361082048465127E-002 2 2 1 2 0.128170098012411 2 3 1 2 0.146251995308145 2 4 1 2 3.361082048465127E-002 2 2 2 1 0.128170098012411 2 3 2 1 0.146251995308145 2 4 2 1 3.361082048465127E-002 2 2 2 2 0.128170098012411 2 3 2 2 0.146251995308145 2 4 2 2 3.361082048465127E-002 3 1 1 1 0.912517586077290 3 2 1 1 0.146251995308145 3 3 1 1 1.00000000000000 3 4 1 1 0.937624402567427 3 1 1 2 0.912517586077290 3 2 1 2 0.146251995308145 3 3 1 2 1.00000000000000 3 4 1 2 0.937624402567427 3 1 2 1 0.912517586077290 3 2 2 1 0.146251995308145 3 3 2 1 1.00000000000000 3 4 2 1 0.937624402567427 3 1 2 2 0.912517586077290 3 2 2 2 0.146251995308145 3 3 2 2 1.00000000000000 3 4 2 2 0.937624402567427 4 1 1 1 0.983837079732060 4 2 1 1 3.361082048465127E-002 4 3 1 1 0.937624402567427 4 4 1 1 1.00000000000000 4 1 1 2 0.983837079732060 4 2 1 2 3.361082048465127E-002 4 3 1 2 0.937624402567427 4 4 1 2 1.00000000000000 4 1 2 1 0.983837079732060 4 2 2 1 3.361082048465127E-002 4 3 2 1 0.937624402567427 4 4 2 1 1.00000000000000 4 1 2 2 0.983837079732060 4 2 2 2 3.361082048465127E-002 4 3 2 2 0.937624402567427 4 4 2 2 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 1.227196315394197E-002 1 1 1 2 1.00000000000000 1 3 1 2 1.227196315394197E-002 1 1 2 1 1.00000000000000 1 3 2 1 1.227196315394197E-002 1 1 2 2 1.00000000000000 1 3 2 2 1.227196315394197E-002 2 2 1 1 2.456355420472399E-002 2 3 1 1 -8.211402199056382E-003 2 2 1 2 2.456355420472399E-002 2 3 1 2 -8.211402199056382E-003 2 2 2 1 2.456355420472399E-002 2 3 2 1 -8.211402199056382E-003 2 2 2 2 2.456355420472399E-002 2 3 2 2 -8.211402199056382E-003 3 1 1 1 1.227196315394197E-002 3 2 1 1 -8.211402199056382E-003 3 3 1 1 1.00000000000000 3 1 1 2 1.227196315394197E-002 3 2 1 2 -8.211402199056382E-003 3 3 1 2 1.00000000000000 3 1 2 1 1.227196315394197E-002 3 2 2 1 -8.211402199056382E-003 3 3 2 1 1.00000000000000 3 1 2 2 1.227196315394197E-002 3 2 2 2 -8.211402199056382E-003 3 3 2 2 1.00000000000000 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 1.00000000000000 1 1 2 1 1.00000000000000 1 1 2 2 1.00000000000000 2 2 1 1 0.628239138776729 2 2 1 2 0.628239138776729 2 2 2 1 0.628239138776729 2 2 2 2 0.628239138776729 Saving potential parameters for atom 1 into 1 ATOM= 2 left out ATPAR for spin up ATOMIC PARAMETERS FOR Co1 ENERGY PARAMETERS ARE 0.30 0.30 0.51 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.451805E+00 0.113718E+00 0.131818E+00 0.332571E+00 1 0.547773E+00 0.108173E+00 -0.969214E-01 -0.320818E+00 2 0.147868E+00 -0.118479E+00 -0.701493E+00 -0.555650E+00 3 0.730280E+00 0.752120E+00 -0.579770E-01 -0.285987E+00 LO COEFFICIENT: l,A,B,C 0 0.87190 2.98844 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.03184 0.00000 0.99912 0.00000 LO COEFFICIENT: l,A,B,C 1 0.81679 4.61626 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.05657 0.00000 0.99566 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97565 0.20566 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Co1 ENERGY PARAMETERS ARE 0.30 0.30 0.51 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.517665E+00 -0.549791E-01 -0.865249E-01 -0.310028E+00 1 -0.557767E+00 -0.437716E+00 -0.260439E-01 0.275849E+00 2 -0.210292E+00 0.343989E+00 0.258636E+00 0.362832E+00 3 0.651684E+00 0.496718E+00 -0.741780E-01 -0.310125E+00 LO COEFFICIENT: l,A,B,C 0 0.83476 4.99425 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 1.21702 0.00000 0.94124 0.00000 LO COEFFICIENT: l,A,B,C 1 0.19326 -4.13896 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.75406 0.00000 0.77134 0.00000 LO COEFFICIENT: l,A,B,C 2 0.96534 0.78490 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 1.165845589849577E-002 1 1 1 2 -0.785707174194828 1 2 1 2 -2.726841046017662E-002 1 3 1 2 0.897477960219561 1 1 2 1 -0.785707174194828 1 2 2 1 7.055765272812389E-002 1 3 2 1 -9.990662687924201E-002 1 1 2 2 1.00000000000000 1 3 2 2 -0.596709295252441 2 2 1 1 2.684984936551249E-002 2 3 1 1 -9.962596990505385E-003 2 1 1 2 7.055765272812389E-002 2 2 1 2 -1.565092782367663E-002 2 3 1 2 -1.500764105217049E-002 2 1 2 1 -2.726841046017662E-002 2 2 2 1 -1.565092782367663E-002 2 3 2 1 1.461695663419192E-002 2 2 2 2 1.215473805637513E-002 2 3 2 2 -5.212068366925625E-003 3 1 1 1 1.165845589849577E-002 3 2 1 1 -9.962596990505385E-003 3 3 1 1 1.00000000000000 3 1 1 2 -9.990662687924201E-002 3 2 1 2 1.461695663419192E-002 3 3 1 2 -0.299729128558837 3 1 2 1 0.897477960219561 3 2 2 1 -1.500764105217049E-002 3 3 2 1 -0.299729128558837 3 1 2 2 -0.596709295252441 3 2 2 2 -5.212068366925625E-003 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 4.845527271135026E-002 1 4 1 1 0.719099324460454 1 1 1 2 -0.468673655111849 1 2 1 2 -0.194786758314332 1 3 1 2 0.891010590587415 1 4 1 2 0.719099324460454 1 1 2 1 -0.468673655111849 1 2 2 1 8.907597237274106E-002 1 3 2 1 -0.228778723007783 1 4 2 1 0.195119850676552 1 1 2 2 1.00000000000000 1 3 2 2 -0.140609015448186 1 4 2 2 0.195119850676552 2 2 1 1 1.561984960361801E-002 2 3 1 1 -3.532137917094800E-002 2 4 1 1 6.910099009643599E-002 2 1 1 2 8.907597237274106E-002 2 2 1 2 -1.518848660475994E-002 2 3 1 2 2.595523864076997E-002 2 4 1 2 6.910099009643599E-002 2 1 2 1 -0.194786758314332 2 2 2 1 -1.518848660475994E-002 2 3 2 1 7.792338773539308E-002 2 4 2 1 -0.221033445545234 2 2 2 2 5.619350000617444E-002 2 3 2 2 -0.219025102061159 2 4 2 2 -0.221033445545234 3 1 1 1 4.845527271135026E-002 3 2 1 1 -3.532137917094800E-002 3 3 1 1 1.00000000000000 3 4 1 1 -0.289364744318040 3 1 1 2 -0.228778723007783 3 2 1 2 7.792338773539308E-002 3 3 1 2 -0.322312845418650 3 4 1 2 -0.289364744318040 3 1 2 1 0.891010590587415 3 2 2 1 2.595523864076997E-002 3 3 2 1 -0.322312845418650 3 4 2 1 0.879851590741139 3 1 2 2 -0.140609015448186 3 2 2 2 -0.219025102061159 3 3 2 2 1.00000000000000 3 4 2 2 0.879851590741139 4 1 1 1 0.719099324460454 4 2 1 1 6.910099009643599E-002 4 3 1 1 -0.289364744318040 4 4 1 1 0.955333836426296 4 1 1 2 0.195119850676552 4 2 1 2 -0.221033445545234 4 3 1 2 0.879851590741139 4 4 1 2 0.955333836426296 4 1 2 1 0.719099324460454 4 2 2 1 6.910099009643599E-002 4 3 2 1 -0.289364744318040 4 4 2 1 0.955333836426296 4 1 2 2 0.195119850676552 4 2 2 2 -0.221033445545234 4 3 2 2 0.879851590741139 4 4 2 2 0.955333836426296 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.742064720895456 1 1 1 2 -0.549026566205335 1 2 1 2 5.418127441044131E-003 1 3 1 2 0.742064720895456 1 1 2 1 -0.549026566205335 1 2 2 1 0.622465862237336 1 3 2 1 -0.319814603857627 1 1 2 2 1.00000000000000 1 3 2 2 -0.319814603857627 2 2 1 1 1.13736217077229 2 3 1 1 0.198799766208998 2 1 1 2 0.622465862237336 2 2 1 2 -0.250164259949413 2 3 1 2 0.198799766208998 2 1 2 1 5.418127441044131E-003 2 2 2 1 -0.250164259949413 2 3 2 1 -6.343067695475073E-002 2 2 2 2 0.110581286332071 2 3 2 2 -6.343067695475073E-002 3 1 1 1 0.742064720895456 3 2 1 1 0.198799766208998 3 3 1 1 0.993992905223388 3 1 1 2 -0.319814603857627 3 2 1 2 -6.343067695475073E-002 3 3 1 2 0.993992905223388 3 1 2 1 0.742064720895456 3 2 2 1 0.198799766208998 3 3 2 1 0.993992905223388 3 1 2 2 -0.319814603857627 3 2 2 2 -6.343067695475073E-002 3 3 2 2 0.993992905223388 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.960641010783580 1 2 1 2 -3.825261611091240E-003 1 1 2 1 0.960641010783580 1 2 2 1 9.021111510185124E-004 1 1 2 2 1.00000000000000 2 2 1 1 4.473597824017280E-003 2 1 1 2 9.021111510185124E-004 2 2 1 2 6.277287181043453E-003 2 1 2 1 -3.825261611091240E-003 2 2 2 1 6.277287181043453E-003 2 2 2 2 9.106594013522243E-003 ATOM= 3 left out ATPAR for spin up ATOMIC PARAMETERS FOR Ga1 ENERGY PARAMETERS ARE 0.30 0.30 -0.46 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.651420E+00 -0.107462E+00 0.832991E-01 0.336760E+00 1 0.649628E+00 0.458368E+00 0.388813E-01 -0.296501E+00 2 0.752525E+00 0.649430E+00 -0.102971E+00 -0.368482E+00 3 0.884613E+00 0.106014E+01 -0.528766E-01 -0.301234E+00 LO COEFFICIENT: l,A,B,C 0 0.78853 6.16647 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.20676 -3.45456 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.32373 0.00000 0.84366 0.00000 LO COEFFICIENT: l,A,B,C 2 0.72509 5.29909 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 5.33856 0.00000 -6.08004 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Ga1 ENERGY PARAMETERS ARE 0.30 0.30 -0.46 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.521846E+00 0.812153E+00 0.144051E+00 -0.179028E+00 1 0.193321E+00 -0.624626E+00 -0.231104E+00 -0.341856E+00 2 -0.717928E+00 -0.436454E+00 0.835642E-01 0.343912E+00 3 -0.549039E+00 -0.322181E+00 0.262488E+00 0.537349E+00 LO COEFFICIENT: l,A,B,C 0 0.70645 -2.55922 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.97974 0.81956 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.14478 0.00000 -0.22885 0.00000 LO COEFFICIENT: l,A,B,C 2 0.80848 6.94589 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 7.81941 0.00000 -8.64222 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.224328747675666 1 1 1 2 -0.157520986251236 1 2 1 2 -0.255717191640085 1 3 1 2 0.731128237985098 1 1 2 1 -0.157520986251236 1 2 2 1 8.325037123524108E-002 1 3 2 1 -0.200673720173076 1 1 2 2 1.00000000000000 1 3 2 2 0.157697409219752 2 2 1 1 9.946751489668042E-003 2 3 1 1 -3.190250671792142E-002 2 1 1 2 8.325037123524108E-002 2 2 1 2 -6.329872998151447E-003 2 3 1 2 1.928051238507557E-002 2 1 2 1 -0.255717191640085 2 2 2 1 -6.329872998151447E-003 2 3 2 1 3.390708628601429E-002 2 2 2 2 7.648285488541096E-002 2 3 2 2 -0.233425688180888 3 1 1 1 0.224328747675666 3 2 1 1 -3.190250671792142E-002 3 3 1 1 0.888857371104858 3 1 1 2 -0.200673720173076 3 2 1 2 3.390708628601429E-002 3 3 1 2 -0.264014629931269 3 1 2 1 0.731128237985098 3 2 2 1 1.928051238507557E-002 3 3 2 1 -0.264014629931269 3 1 2 2 0.157697409219752 3 2 2 2 -0.233425688180888 3 3 2 2 0.878937297729109 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.655469430375835 1 4 1 1 0.299707774464379 1 1 1 2 0.428267527056595 1 2 1 2 -0.158665322905417 1 3 1 2 0.755467770989996 1 4 1 2 0.299707774464379 1 1 2 1 0.428267527056595 1 2 2 1 0.217898037521478 1 3 2 1 -0.625036834189904 1 4 2 1 0.907303476181232 1 1 2 2 1.00000000000000 1 3 2 2 0.692606981742499 1 4 2 2 0.907303476181232 2 2 1 1 8.021205873410982E-002 2 3 1 1 -0.177921207968773 2 4 1 1 0.209185632956744 2 1 1 2 0.217898037521478 2 2 1 2 -5.727553395538656E-003 2 3 1 2 0.163863170261230 2 4 1 2 0.209185632956744 2 1 2 1 -0.158665322905417 2 2 2 1 -5.727553395538656E-003 2 3 2 1 0.183791136908043 2 4 2 1 1.310474134924490E-002 2 2 2 2 5.972062398403783E-002 2 3 2 2 -0.173763106431660 2 4 2 2 1.310474134924490E-002 3 1 1 1 -0.655469430375835 3 2 1 1 -0.177921207968773 3 3 1 1 1.00000000000000 3 4 1 1 -0.550926094820145 3 1 1 2 -0.625036834189904 3 2 1 2 0.183791136908043 3 3 1 2 -0.983957193879895 3 4 1 2 -0.550926094820145 3 1 2 1 0.755467770989996 3 2 2 1 0.163863170261230 3 3 2 1 -0.983957193879895 3 4 2 1 0.599452874151674 3 1 2 2 0.692606981742499 3 2 2 2 -0.173763106431660 3 3 2 2 1.00000000000000 3 4 2 2 0.599452874151674 4 1 1 1 0.299707774464379 4 2 1 1 0.209185632956744 4 3 1 1 -0.550926094820145 4 4 1 1 0.842019246615198 4 1 1 2 0.907303476181232 4 2 1 2 1.310474134924490E-002 4 3 1 2 0.599452874151674 4 4 1 2 0.842019246615198 4 1 2 1 0.299707774464379 4 2 2 1 0.209185632956744 4 3 2 1 -0.550926094820145 4 4 2 1 0.842019246615198 4 1 2 2 0.907303476181232 4 2 2 2 1.310474134924490E-002 4 3 2 2 0.599452874151674 4 4 2 2 0.842019246615198 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.993064880811726 1 1 1 2 -0.906270218870358 1 2 1 2 2.229115408542303E-003 1 3 1 2 -0.901599325718037 1 1 2 1 -0.906270218870358 1 2 2 1 3.519496226007202E-002 1 3 2 1 -0.866491613894341 1 1 2 2 1.00000000000000 1 3 2 2 0.997610266736308 2 2 1 1 1.688859835644094E-002 2 3 1 1 1.525520905387443E-002 2 1 1 2 3.519496226007202E-002 2 2 1 2 -7.789320944919828E-003 2 3 1 2 2.888641896066173E-002 2 1 2 1 2.229115408542303E-003 2 2 2 1 -7.789320944919828E-003 2 3 2 1 -4.469952883857120E-003 2 2 2 2 7.179249331934832E-003 2 3 2 2 5.851202795258349E-003 3 1 1 1 0.993064880811726 3 2 1 1 1.525520905387443E-002 3 3 1 1 1.00000000000000 3 1 1 2 -0.866491613894341 3 2 1 2 -4.469952883857120E-003 3 3 1 2 -0.867267413750388 3 1 2 1 -0.901599325718037 3 2 2 1 2.888641896066173E-002 3 3 2 1 -0.867267413750388 3 1 2 2 0.997610266736308 3 2 2 2 5.851202795258349E-003 3 3 2 2 1.00000000000000 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 -0.843890947452783 1 2 1 2 0.177088545899606 1 1 2 1 -0.843890947452783 1 2 2 1 -1.870753242640277E-002 1 1 2 2 1.00000000000000 2 2 1 1 2.530981512310945E-003 2 1 1 2 -1.870753242640277E-002 2 2 1 2 -9.669686905888928E-003 2 1 2 1 0.177088545899606 2 2 2 1 -9.669686905888928E-003 2 2 2 2 0.109021369609267 ATOM= 4 left out ATPAR for spin up ATOMIC PARAMETERS FOR Ga2 ENERGY PARAMETERS ARE 0.30 0.30 -0.48 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.651420E+00 -0.107462E+00 0.832991E-01 0.336760E+00 1 0.649628E+00 0.458368E+00 0.388813E-01 -0.296501E+00 2 0.754270E+00 0.655689E+00 -0.102326E+00 -0.367924E+00 3 0.884613E+00 0.106014E+01 -0.528766E-01 -0.301234E+00 LO COEFFICIENT: l,A,B,C 0 0.78853 6.16647 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.20676 -3.45456 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.32437 0.00000 0.84344 0.00000 LO COEFFICIENT: l,A,B,C 2 0.72460 5.34118 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 5.23710 0.00000 -5.97832 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Ga2 ENERGY PARAMETERS ARE 0.30 0.30 -0.48 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.521846E+00 0.812153E+00 0.144051E+00 -0.179028E+00 1 0.193321E+00 -0.624626E+00 -0.231104E+00 -0.341856E+00 2 -0.719346E+00 -0.442299E+00 0.833019E-01 0.343751E+00 3 -0.549039E+00 -0.322181E+00 0.262488E+00 0.537349E+00 LO COEFFICIENT: l,A,B,C 0 0.70645 -2.55922 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.97974 0.81956 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.14448 0.00000 -0.22859 0.00000 LO COEFFICIENT: l,A,B,C 2 0.80789 6.97643 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 7.65794 0.00000 -8.48048 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.224328747675666 1 1 1 2 -0.157520986251236 1 2 1 2 -0.255717191640085 1 3 1 2 0.731128237985098 1 1 2 1 -0.157520986251236 1 2 2 1 8.325037123524108E-002 1 3 2 1 -0.200673720173076 1 1 2 2 1.00000000000000 1 3 2 2 0.157697409219752 2 2 1 1 9.946751489668042E-003 2 3 1 1 -3.190250671792142E-002 2 1 1 2 8.325037123524108E-002 2 2 1 2 -6.329872998151447E-003 2 3 1 2 1.928051238507557E-002 2 1 2 1 -0.255717191640085 2 2 2 1 -6.329872998151447E-003 2 3 2 1 3.390708628601429E-002 2 2 2 2 7.648285488541096E-002 2 3 2 2 -0.233425688180888 3 1 1 1 0.224328747675666 3 2 1 1 -3.190250671792142E-002 3 3 1 1 0.888857371104858 3 1 1 2 -0.200673720173076 3 2 1 2 3.390708628601429E-002 3 3 1 2 -0.264014629931269 3 1 2 1 0.731128237985098 3 2 2 1 1.928051238507557E-002 3 3 2 1 -0.264014629931269 3 1 2 2 0.157697409219752 3 2 2 2 -0.233425688180888 3 3 2 2 0.878937297729109 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.655917019022573 1 4 1 1 0.299707774464379 1 1 1 2 0.428267527056595 1 2 1 2 -0.158665322905417 1 3 1 2 0.755552811578212 1 4 1 2 0.299707774464379 1 1 2 1 0.428267527056595 1 2 2 1 0.217898037521478 1 3 2 1 -0.624601516971385 1 4 2 1 0.907303476181232 1 1 2 2 1.00000000000000 1 3 2 2 0.692013636604238 1 4 2 2 0.907303476181232 2 2 1 1 8.021205873410982E-002 2 3 1 1 -0.177722830421132 2 4 1 1 0.209185632956744 2 1 1 2 0.217898037521478 2 2 1 2 -5.727553395538656E-003 2 3 1 2 0.163734154194608 2 4 1 2 0.209185632956744 2 1 2 1 -0.158665322905417 2 2 2 1 -5.727553395538656E-003 2 3 2 1 0.183895199033853 2 4 2 1 1.310474134924490E-002 2 2 2 2 5.972062398403783E-002 2 3 2 2 -0.173890733044991 2 4 2 2 1.310474134924490E-002 3 1 1 1 -0.655917019022573 3 2 1 1 -0.177722830421132 3 3 1 1 1.00000000000000 3 4 1 1 -0.550482113141560 3 1 1 2 -0.624601516971385 3 2 1 2 0.183895199033853 3 3 1 2 -0.984062733824883 3 4 1 2 -0.550482113141560 3 1 2 1 0.755552811578212 3 2 2 1 0.163734154194608 3 3 2 1 -0.984062733824883 3 4 2 1 0.598908975798443 3 1 2 2 0.692013636604238 3 2 2 2 -0.173890733044991 3 3 2 2 1.00000000000000 3 4 2 2 0.598908975798443 4 1 1 1 0.299707774464379 4 2 1 1 0.209185632956744 4 3 1 1 -0.550482113141560 4 4 1 1 0.842019246615198 4 1 1 2 0.907303476181232 4 2 1 2 1.310474134924490E-002 4 3 1 2 0.598908975798443 4 4 1 2 0.842019246615198 4 1 2 1 0.299707774464379 4 2 2 1 0.209185632956744 4 3 2 1 -0.550482113141560 4 4 2 1 0.842019246615198 4 1 2 2 0.907303476181232 4 2 2 2 1.310474134924490E-002 4 3 2 2 0.598908975798443 4 4 2 2 0.842019246615198 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.992804079530706 1 1 1 2 -0.906902327360226 1 2 1 2 2.202469475899555E-003 1 3 1 2 -0.902085683814073 1 1 2 1 -0.906902327360226 1 2 2 1 3.474040146203821E-002 1 3 2 1 -0.866414433919750 1 1 2 2 1.00000000000000 1 3 2 2 0.997509916532144 2 2 1 1 1.664861358480869E-002 2 3 1 1 1.542648707038583E-002 2 1 1 2 3.474040146203821E-002 2 2 1 2 -7.729048396508269E-003 2 3 1 2 2.833373420974475E-002 2 1 2 1 2.202469475899555E-003 2 2 2 1 -7.729048396508269E-003 2 3 2 1 -4.609914922519589E-003 2 2 2 2 7.136166520497061E-003 2 3 2 2 5.954532773558356E-003 3 1 1 1 0.992804079530706 3 2 1 1 1.542648707038583E-002 3 3 1 1 1.00000000000000 3 1 1 2 -0.866414433919750 3 2 1 2 -4.609914922519589E-003 3 3 1 2 -0.867267413750388 3 1 2 1 -0.902085683814073 3 2 2 1 2.833373420974475E-002 3 3 2 1 -0.867267413750388 3 1 2 2 0.997509916532144 3 2 2 2 5.954532773558356E-003 3 3 2 2 1.00000000000000 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 -0.843890947452783 1 2 1 2 0.177088545899606 1 1 2 1 -0.843890947452783 1 2 2 1 -1.870753242640277E-002 1 1 2 2 1.00000000000000 2 2 1 1 2.530981512310945E-003 2 1 1 2 -1.870753242640277E-002 2 2 1 2 -9.669686905888928E-003 2 1 2 1 0.177088545899606 2 2 2 1 -9.669686905888928E-003 2 2 2 2 0.109021369609267 pr_proc= 12 tot-k=140 ------------------------------------------------------------------------------ ----------------- SELF ENERGY AND ITS STRUCTURE ------------------------------ pr_proc= 12 tot-k=140 =====>>> CPU TIME SUMMARY TOTAL : 29.4