******Program DMFT: Computes Gloc and Delta for Dynamical Mean Field Theory calculation ****** CALCULATION WITH COMPLEX VECTORS CALCULATION WITH SOC VECTORS REQUIRED Running DMFT in single processor mode numkpt= 163 0.00000 0.00000 0.00000 1.00000 0.08333 0.08333 0.00000 4.00000 0.16667 0.16667 0.00000 4.00000 0.25000 0.25000 0.00000 4.00000 0.33333 0.33333 0.00000 4.00000 0.41667 0.41667 0.00000 4.00000 0.50000 0.50000 0.00000 2.00000 0.08333 0.00000 0.08333 8.00000 0.16667 0.08333 0.08333 16.00000 0.25000 0.16667 0.08333 16.00000 0.33333 0.25000 0.08333 16.00000 0.41667 0.33333 0.08333 16.00000 0.50000 0.41667 0.08333 16.00000 0.16667 0.00000 0.16667 8.00000 0.25000 0.08333 0.16667 16.00000 0.33333 0.16667 0.16667 16.00000 0.41667 0.25000 0.16667 16.00000 0.50000 0.33333 0.16667 16.00000 0.58333 0.41667 0.16667 8.00000 1.08333 0.91667 0.16667 8.00000 0.25000 0.00000 0.25000 8.00000 0.33333 0.08333 0.25000 16.00000 0.41667 0.16667 0.25000 16.00000 0.50000 0.25000 0.25000 16.00000 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0.58333 0.75000 8.00000 1.08333 0.66667 0.75000 16.00000 1.16667 0.75000 0.75000 16.00000 1.00000 0.50000 0.83333 8.00000 1.08333 0.58333 0.83333 16.00000 1.16667 0.66667 0.83333 16.00000 1.25000 0.75000 0.83333 8.00000 1.00000 0.41667 0.91667 8.00000 1.08333 0.50000 0.91667 16.00000 1.16667 0.58333 0.91667 16.00000 1.25000 0.66667 0.91667 16.00000 1.00000 0.33333 1.00000 4.00000 1.08333 0.41667 1.00000 8.00000 1.16667 0.50000 1.00000 8.00000 1.25000 0.58333 1.00000 8.00000 1.33333 0.66667 1.00000 4.00000 0.50000 0.50000 0.50000 2.00000 1.00000 1.00000 0.50000 2.00000 1.00000 0.91667 0.58333 8.00000 1.00000 0.83333 0.66667 8.00000 1.08333 0.91667 0.66667 8.00000 1.00000 0.75000 0.75000 8.00000 1.08333 0.83333 0.75000 16.00000 1.00000 0.66667 0.83333 8.00000 1.08333 0.75000 0.83333 16.00000 1.16667 0.83333 0.83333 8.00000 1.00000 0.58333 0.91667 8.00000 1.08333 0.66667 0.91667 16.00000 1.16667 0.75000 0.91667 16.00000 1.00000 0.50000 1.00000 4.00000 1.08333 0.58333 1.00000 8.00000 1.16667 0.66667 1.00000 8.00000 1.25000 0.75000 1.00000 4.00000 1.00000 1.00000 0.66667 2.00000 1.00000 0.91667 0.75000 8.00000 1.00000 0.83333 0.83333 8.00000 1.08333 0.91667 0.83333 8.00000 1.00000 0.75000 0.91667 8.00000 1.08333 0.83333 0.91667 16.00000 1.00000 0.66667 1.00000 4.00000 1.08333 0.75000 1.00000 8.00000 1.16667 0.83333 1.00000 4.00000 1.00000 1.00000 0.83333 2.00000 1.00000 0.91667 0.91667 8.00000 1.00000 0.83333 1.00000 4.00000 1.08333 0.91667 1.00000 4.00000 1.00000 1.00000 1.00000 1.00000 -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = URu2Si2 LATTICE = B LATTICE CONSTANTS ARE = 7.7932000 7.7932000 18.0594000 NUMBER OF ATOMS IN UNITCELL = 3 MODE OF CALCULATION IS = RELA IORD= 16 BR1, BR2 0.80624 0.00000 0.00000 0.00000 0.80624 0.80624 0.00000 0.80624 0.00000 0.80624 0.00000 0.80624 0.00000 0.00000 0.34792 0.34792 0.34792 0.00000 Energy window: 0.4371 < E < 1.319 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 Real part of unitary matrix= 0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Imaginary part of unitary matrix= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 At least one transformation matrix is not Identity Magnetic system with s-o coupling; M theta, phi: 0.0000 0.0000 SPIN COORD SYSTEM: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 in global cartezian coordinates: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1 0.000000000000000E+000 1.00000000000000 in global cartezian coordinates: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 2 3.14159274101257 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 6.28318539460237 -1.00000000000000 in global cartezian coordinates: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 ____________________________ in spin coordinates: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 6 3.14159265358979 -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 0.000000000000000E+000 1.00000000000000 in global cartezian coordinates: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 ____________________________ in spin coordinates: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 10 3.14159274101257 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 6.28318539460237 -1.00000000000000 in global cartezian coordinates: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 14 3.14159265358979 -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 0.869612102204883 EF finally set to 11.8316743436245 ********** Information about the atomic index arrays ************ iatom= 1 isort= 1 2 2 3 3 csort= 1 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)= 2 noccur( 2, 1)= 2 noccur( 3, 1)= 2 noccur( 4, 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 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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 U 1 ENERGY PARAMETERS ARE 0.59 0.69 0.71 0.82 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.538987E+00 0.356282E+00 0.109222E-01 -0.289632E+00 1 -0.104822E+00 -0.629752E+00 -0.278059E+00 -0.143979E+00 2 -0.455567E+00 0.606016E-01 0.126066E+00 0.334473E+00 3 -0.204983E+00 0.112050E+00 0.462206E+00 0.528093E+00 LO COEFFICIENT: l,A,B,C 0 0.09230 -4.55464 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.20612 0.00000 0.90724 0.00000 LO COEFFICIENT: l,A,B,C 1 0.98887 -0.37278 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.70261 0.00000 0.31930 0.00000 LO COEFFICIENT: l,A,B,C 2 0.86990 3.14359 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.95905 0.42533 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR U 1 ENERGY PARAMETERS ARE 0.59 0.69 0.71 0.82 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.538987E+00 0.356282E+00 0.109222E-01 -0.289632E+00 1 -0.104822E+00 -0.629752E+00 -0.278059E+00 -0.143979E+00 2 -0.455567E+00 0.606016E-01 0.126066E+00 0.334473E+00 3 -0.204983E+00 0.112050E+00 0.462206E+00 0.528093E+00 LO COEFFICIENT: l,A,B,C 0 0.09230 -4.55464 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.20612 0.00000 0.90724 0.00000 LO COEFFICIENT: l,A,B,C 1 0.98887 -0.37278 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.70261 0.00000 0.31930 0.00000 LO COEFFICIENT: l,A,B,C 2 0.86990 3.14359 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.95905 0.42533 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.359454370764907 1 1 1 2 1.00000000000000 1 3 1 2 0.359454370764907 1 1 2 1 1.00000000000000 1 3 2 1 0.359454370764907 1 1 2 2 1.00000000000000 1 3 2 2 0.359454370764907 2 2 1 1 4.779423390293228E-002 2 3 1 1 -0.194729226994832 2 2 1 2 4.779423390293228E-002 2 3 1 2 -0.194729226994832 2 2 2 1 4.779423390293228E-002 2 3 2 1 -0.194729226994832 2 2 2 2 4.779423390293228E-002 2 3 2 2 -0.194729226994832 3 1 1 1 0.359454370764907 3 2 1 1 -0.194729226994832 3 3 1 1 1.00000000000000 3 1 1 2 0.359454370764907 3 2 1 2 -0.194729226994832 3 3 1 2 1.00000000000000 3 1 2 1 0.359454370764907 3 2 2 1 -0.194729226994832 3 3 2 1 1.00000000000000 3 1 2 2 0.359454370764907 3 2 2 2 -0.194729226994832 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.901282531344531 1 1 1 2 1.00000000000000 1 3 1 2 0.901282531344531 1 1 2 1 1.00000000000000 1 3 2 1 0.901282531344531 1 1 2 2 1.00000000000000 1 3 2 2 0.901282531344531 2 2 1 1 0.159307715983583 2 3 1 1 -0.172655348752738 2 2 1 2 0.159307715983583 2 3 1 2 -0.172655348752738 2 2 2 1 0.159307715983583 2 3 2 1 -0.172655348752738 2 2 2 2 0.159307715983583 2 3 2 2 -0.172655348752738 3 1 1 1 0.901282531344531 3 2 1 1 -0.172655348752738 3 3 1 1 1.00000000000000 3 1 1 2 0.901282531344531 3 2 1 2 -0.172655348752738 3 3 1 2 1.00000000000000 3 1 2 1 0.901282531344531 3 2 2 1 -0.172655348752738 3 3 2 1 1.00000000000000 3 1 2 2 0.901282531344531 3 2 2 2 -0.172655348752738 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 2.461673355098835E-002 2 2 1 2 2.461673355098835E-002 2 2 2 1 2.461673355098835E-002 2 2 2 2 2.461673355098835E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 0.999999999999999 1 1 1 2 0.999999999999999 1 1 2 1 0.999999999999999 1 1 2 2 0.999999999999999 2 2 1 1 0.443484497892577 2 2 1 2 0.443484497892577 2 2 2 1 0.443484497892577 2 2 2 2 0.443484497892577 Saving potential parameters for atom 1 into 1 ATOM= 2 left out ATPAR for spin up ATOMIC PARAMETERS FOR Ru1 ENERGY PARAMETERS ARE 0.58 0.71 0.69 0.67 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.554621E+00 -0.136198E-01 -0.901093E-01 -0.321518E+00 1 -0.606645E+00 -0.272199E+00 0.389681E-01 0.313470E+00 2 -0.261561E+00 0.189756E+00 0.337624E+00 0.441590E+00 3 0.714113E+00 0.634955E+00 -0.773403E-01 -0.320197E+00 LO COEFFICIENT: l,A,B,C 0 0.82735 5.09231 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.10284 0.00000 0.98874 0.00000 LO COEFFICIENT: l,A,B,C 1 0.36419 5.66960 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.11461 0.00000 0.96551 0.00000 LO COEFFICIENT: l,A,B,C 2 0.94615 0.73299 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 2.77857 0.00000 -1.85659 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Ru1 ENERGY PARAMETERS ARE 0.58 0.71 0.69 0.67 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.353779E+00 0.739391E+00 0.206578E+00 -0.757620E-01 1 0.219149E+00 -0.526112E+00 -0.207684E+00 -0.320772E+00 2 -0.593618E+00 -0.154179E+00 0.860738E-01 0.324848E+00 3 -0.556100E+00 -0.286029E+00 0.161346E+00 0.405884E+00 LO COEFFICIENT: l,A,B,C 0 0.85969 -1.47227 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.83533 0.00000 0.40317 0.00000 LO COEFFICIENT: l,A,B,C 1 0.96866 1.02213 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.38317 0.00000 -0.46542 0.00000 LO COEFFICIENT: l,A,B,C 2 0.80780 5.57109 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 14.23716 0.00000 -13.44538 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 5.814215123796438E-002 1 1 1 2 -1.207577996170948E-002 1 2 1 2 0.325342126517469 1 3 1 2 -0.892013531227606 1 1 2 1 -1.207577996170948E-002 1 2 2 1 -9.321441394278845E-002 1 3 2 1 0.527148030017193 1 1 2 2 1.00000000000000 1 3 2 2 0.207362066191279 2 2 1 1 1.216635902411750E-002 2 3 1 1 -4.167124228695960E-002 2 1 1 2 -9.321441394278845E-002 2 2 1 2 -1.238519176762544E-003 2 3 1 2 -4.199362456701240E-003 2 1 2 1 0.325342126517469 2 2 2 1 -1.238519176762544E-003 2 3 2 1 -8.011646277718215E-002 2 2 2 2 0.120382276357631 2 3 2 2 -0.331872176133983 3 1 1 1 5.814215123796438E-002 3 2 1 1 -4.167124228695960E-002 3 3 1 1 1.00000000000000 3 1 1 2 0.527148030017193 3 2 1 2 -8.011646277718215E-002 3 3 1 2 0.357861529461117 3 1 2 1 -0.892013531227606 3 2 2 1 -4.199362456701240E-003 3 3 2 1 0.357861529461117 3 1 2 2 0.207362066191279 3 2 2 2 -0.331872176133983 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.246921796863966 1 1 1 2 -0.557972916927008 1 2 1 2 0.160689101422401 1 3 1 2 -0.802762467358946 1 1 2 1 -0.557972916927008 1 2 2 1 -0.127196017619202 1 3 2 1 0.484823143148360 1 1 2 2 1.00000000000000 1 3 2 2 0.877484446191823 2 2 1 1 2.698341361744537E-002 2 3 1 1 -0.140803213354179 2 1 1 2 -0.127196017619202 2 2 1 2 -1.152748938608667E-002 2 3 1 2 -8.735985134415526E-002 2 1 2 1 0.160689101422401 2 2 2 1 -1.152748938608667E-002 2 3 2 1 3.225932280147793E-002 2 2 2 2 5.905378219085199E-002 2 3 2 2 -0.116033861249392 3 1 1 1 0.246921796863966 3 2 1 1 -0.140803213354179 3 3 1 1 1.00000000000000 3 1 1 2 0.484823143148360 3 2 1 2 3.225932280147793E-002 3 3 1 2 0.362584733942310 3 1 2 1 -0.802762467358946 3 2 2 1 -8.735985134415526E-002 3 3 2 1 0.362584733942310 3 1 2 2 0.877484446191823 3 2 2 2 -0.116033861249392 3 3 2 2 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.985466054449951 1 1 1 2 0.474483253401335 1 2 1 2 4.859400349836639E-002 1 3 1 2 0.452249815075032 1 1 2 1 0.474483253401335 1 2 2 1 -0.364228690645355 1 3 2 1 0.606660336736539 1 1 2 2 1.00000000000000 1 3 2 2 0.999025496649388 2 2 1 1 0.195060696108028 2 3 1 1 -7.500555247463615E-002 2 1 1 2 -0.364228690645355 2 2 1 2 2.395093959179585E-002 2 3 1 2 -0.374001392024090 2 1 2 1 4.859400349836639E-002 2 2 2 1 2.395093959179585E-002 2 3 2 1 3.839055250435017E-002 2 2 2 2 1.119486787010587E-002 2 3 2 2 -4.664244662724267E-003 3 1 1 1 0.985466054449951 3 2 1 1 -7.500555247463615E-002 3 3 1 1 1.00000000000000 3 1 1 2 0.606660336736539 3 2 1 2 3.839055250435017E-002 3 3 1 2 0.588624906584399 3 1 2 1 0.452249815075032 3 2 2 1 -0.374001392024090 3 3 2 1 0.588624906584399 3 1 2 2 0.999025496649388 3 2 2 2 -4.664244662724267E-003 3 3 2 2 1.00000000000000 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 -0.960411792575902 1 2 1 2 5.908344888447506E-002 1 1 2 1 -0.960411792575902 1 2 2 1 -2.210992682065673E-002 1 1 2 2 1.00000000000000 2 2 1 1 8.901034028886418E-003 2 1 1 2 -2.210992682065673E-002 2 2 1 2 -1.839464692803633E-002 2 1 2 1 5.908344888447506E-002 2 2 2 1 -1.839464692803633E-002 2 2 2 2 4.726481680393341E-002 ATOM= 3 left out ATPAR for spin up ATOMIC PARAMETERS FOR Si1 ENERGY PARAMETERS ARE 0.67 0.62 0.72 0.67 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.682671E+00 0.565299E+00 0.360767E-01 -0.305470E+00 1 -0.157830E+00 -0.740809E+00 -0.350231E+00 -0.193195E+00 2 -0.633407E+00 -0.162987E+00 0.136594E+00 0.396603E+00 3 0.886528E+00 0.968228E+00 -0.644716E-01 -0.328651E+00 LO COEFFICIENT: l,A,B,C 0 0.24816 -4.69594 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 9.29849 0.00000 -9.65171 0.00000 LO COEFFICIENT: l,A,B,C 1 0.98355 -0.44323 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 0.83129 3.85481 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Si1 ENERGY PARAMETERS ARE 0.67 0.62 0.72 0.67 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.355142E+00 0.645677E+00 0.163930E+00 0.346602E+00 1 0.653378E+00 -0.322690E-01 -0.899658E-01 -0.345967E+00 2 -0.313768E+00 -0.770285E+00 -0.343685E+00 -0.113876E+00 3 -0.813715E+00 -0.709090E+00 0.802888E-01 0.351325E+00 LO COEFFICIENT: l,A,B,C 0 0.94712 2.05186 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 5.77955 0.00000 -4.84144 0.00000 LO COEFFICIENT: l,A,B,C 1 0.84472 6.13481 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 0.92885 -0.84800 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.995123840816062 1 1 1 2 -0.401262031946784 1 2 1 2 0.101598379266808 1 3 1 2 -0.442887690306435 1 1 2 1 -0.401262031946784 1 2 2 1 -0.175791496697290 1 3 2 1 -0.316056975893834 1 1 2 2 1.00000000000000 1 3 2 2 0.997856518740237 2 2 1 1 4.255499887333154E-002 2 3 1 1 -2.033214317093357E-002 2 1 1 2 -0.175791496697290 2 2 1 2 -1.577722997812407E-003 2 3 1 2 -0.174729314911150 2 1 2 1 0.101598379266808 2 2 2 1 -1.577722997812407E-003 2 3 2 1 0.101448174526039 2 2 2 2 2.445658377359762E-002 2 3 2 2 -1.023317660107546E-002 3 1 1 1 0.995123840816062 3 2 1 1 -2.033214317093357E-002 3 3 1 1 1.00000000000000 3 1 1 2 -0.316056975893834 3 2 1 2 0.101448174526039 3 3 1 2 -0.357813440325468 3 1 2 1 -0.442887690306435 3 2 2 1 -0.174729314911150 3 3 2 1 -0.357813440325468 3 1 2 2 0.997856518740237 3 2 2 2 -1.023317660107546E-002 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.897568282580373 1 1 1 2 3.366634725348388E-002 1 2 1 2 4.966171132867234E-002 1 3 1 2 0.265856333149669 1 1 2 1 3.366634725348388E-002 1 2 2 1 -0.389366020136044 1 3 2 1 9.266836161911984E-002 1 1 2 2 1.00000000000000 1 3 2 2 0.891930405207774 2 2 1 1 0.166074568163052 2 3 1 1 -5.285854643749324E-002 2 1 1 2 -0.389366020136044 2 2 1 2 8.451756821833285E-003 2 3 1 2 -0.358872520956330 2 1 2 1 4.966171132867234E-002 2 2 2 1 8.451756821833285E-003 2 3 2 1 2.977255111965636E-002 2 2 2 2 7.610926897382967E-003 2 3 2 2 1.567361111689463E-003 3 1 1 1 0.897568282580373 3 2 1 1 -5.285854643749324E-002 3 3 1 1 0.883931925818478 3 1 1 2 9.266836161911984E-002 3 2 1 2 2.977255111965636E-002 3 3 1 2 0.317637791421133 3 1 2 1 0.265856333149669 3 2 2 1 -0.358872520956330 3 3 2 1 0.317637791421133 3 1 2 2 0.891930405207774 3 2 2 2 1.567361111689463E-003 3 3 2 2 0.877231100813153 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.895508823150989 1 1 1 2 -0.372315716375386 1 2 1 2 0.402899992475942 1 3 1 2 0.741590505951790 1 1 2 1 -0.372315716375386 1 2 2 1 -0.120856341766922 1 3 2 1 -0.564690997765377 1 1 2 2 0.999999999999999 1 3 2 2 0.222021553676626 2 2 1 1 2.079187702326584E-002 2 3 1 1 3.153817037949542E-002 2 1 1 2 -0.120856341766922 2 2 1 2 -2.234247624152876E-002 2 3 1 2 -6.522734468623716E-002 2 1 2 1 0.402899992475942 2 2 2 1 -2.234247624152876E-002 2 3 2 1 0.320485410635948 2 2 2 2 0.190844381711146 2 3 2 2 0.388763396281230 3 1 1 1 0.895508823150989 3 2 1 1 3.153817037949542E-002 3 3 1 1 0.879825416913771 3 1 1 2 -0.564690997765377 3 2 1 2 0.320485410635948 3 3 1 2 0.514758921570736 3 1 2 1 0.741590505951790 3 2 2 1 -6.522734468623716E-002 3 3 2 1 0.514758921570736 3 1 2 2 0.222021553676626 3 2 2 2 0.388763396281230 3 3 2 2 0.877927298634358 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 -0.987577733084879 1 2 1 2 7.118138297248103E-003 1 1 2 1 -0.987577733084879 1 2 2 1 -3.240657997802939E-003 1 1 2 2 1.00000000000000 2 2 1 1 3.917365268707386E-003 2 1 1 2 -3.240657997802939E-003 2 2 1 2 -4.781528039418423E-003 2 1 2 1 7.118138297248103E-003 2 2 2 1 -4.781528039418423E-003 2 2 2 2 6.352062393934439E-003 pr_proc=163 tot-k=163 ------------------------------------------------------------------------------ ----------------- SELF ENERGY AND ITS STRUCTURE ------------------------------ pr_proc=163 tot-k=163 =====>>> CPU TIME SUMMARY TOTAL : 524.2