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0.38095 1.00000 4.00000 1.04762 0.42857 1.00000 8.00000 1.09524 0.47619 1.00000 8.00000 1.14286 0.52381 1.00000 8.00000 1.19048 0.57143 1.00000 8.00000 1.23810 0.61905 1.00000 8.00000 1.28571 0.66667 1.00000 8.00000 0.47619 0.47619 0.47619 8.00000 1.00000 1.00000 0.47619 2.00000 1.00000 0.95238 0.52381 8.00000 1.00000 0.90476 0.57143 8.00000 1.04762 0.95238 0.57143 8.00000 1.00000 0.85714 0.61905 8.00000 1.04762 0.90476 0.61905 16.00000 1.00000 0.80952 0.66667 8.00000 1.04762 0.85714 0.66667 16.00000 1.09524 0.90476 0.66667 8.00000 1.00000 0.76190 0.71429 8.00000 1.04762 0.80952 0.71429 16.00000 1.09524 0.85714 0.71429 16.00000 1.00000 0.71429 0.76190 8.00000 1.04762 0.76190 0.76190 16.00000 1.09524 0.80952 0.76190 16.00000 1.14286 0.85714 0.76190 8.00000 1.00000 0.66667 0.80952 8.00000 1.04762 0.71429 0.80952 16.00000 1.09524 0.76190 0.80952 16.00000 1.14286 0.80952 0.80952 16.00000 1.00000 0.61905 0.85714 8.00000 1.04762 0.66667 0.85714 16.00000 1.09524 0.71429 0.85714 16.00000 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16.00000 1.00000 0.71429 0.85714 8.00000 1.04762 0.76190 0.85714 16.00000 1.09524 0.80952 0.85714 16.00000 1.14286 0.85714 0.85714 8.00000 1.00000 0.66667 0.90476 8.00000 1.04762 0.71429 0.90476 16.00000 1.09524 0.76190 0.90476 16.00000 1.14286 0.80952 0.90476 16.00000 1.00000 0.61905 0.95238 8.00000 1.04762 0.66667 0.95238 16.00000 1.09524 0.71429 0.95238 16.00000 1.14286 0.76190 0.95238 16.00000 1.19048 0.80952 0.95238 8.00000 1.00000 0.57143 1.00000 4.00000 1.04762 0.61905 1.00000 8.00000 1.09524 0.66667 1.00000 8.00000 1.14286 0.71429 1.00000 8.00000 1.19048 0.76190 1.00000 8.00000 1.00000 1.00000 0.66667 2.00000 1.00000 0.95238 0.71429 8.00000 1.00000 0.90476 0.76190 8.00000 1.04762 0.95238 0.76190 8.00000 1.00000 0.85714 0.80952 8.00000 1.04762 0.90476 0.80952 16.00000 1.00000 0.80952 0.85714 8.00000 1.04762 0.85714 0.85714 16.00000 1.09524 0.90476 0.85714 8.00000 1.00000 0.76190 0.90476 8.00000 1.04762 0.80952 0.90476 16.00000 1.09524 0.85714 0.90476 16.00000 1.00000 0.71429 0.95238 8.00000 1.04762 0.76190 0.95238 16.00000 1.09524 0.80952 0.95238 16.00000 1.14286 0.85714 0.95238 8.00000 1.00000 0.66667 1.00000 4.00000 1.04762 0.71429 1.00000 8.00000 1.09524 0.76190 1.00000 8.00000 1.14286 0.80952 1.00000 8.00000 1.00000 1.00000 0.76190 2.00000 1.00000 0.95238 0.80952 8.00000 1.00000 0.90476 0.85714 8.00000 1.04762 0.95238 0.85714 8.00000 1.00000 0.85714 0.90476 8.00000 1.04762 0.90476 0.90476 16.00000 1.00000 0.80952 0.95238 8.00000 1.04762 0.85714 0.95238 16.00000 1.09524 0.90476 0.95238 8.00000 1.00000 0.76190 1.00000 4.00000 1.04762 0.80952 1.00000 8.00000 1.09524 0.85714 1.00000 8.00000 1.00000 1.00000 0.85714 2.00000 1.00000 0.95238 0.90476 8.00000 1.00000 0.90476 0.95238 8.00000 1.04762 0.95238 0.95238 8.00000 1.00000 0.85714 1.00000 4.00000 1.04762 0.90476 1.00000 8.00000 1.00000 1.00000 0.95238 2.00000 1.00000 0.95238 1.00000 4.00000 -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = K122 LATTICE = B LATTICE CONSTANTS ARE = 7.2565510 7.2565510 26.1727170 NUMBER OF ATOMS IN UNITCELL = 3 MODE OF CALCULATION IS = RELA IORD= 16 BR1, BR2 0.86586 0.00000 0.00000 0.00000 0.86586 0.86586 0.00000 0.86586 0.00000 0.86586 0.00000 0.86586 0.00000 0.00000 0.24007 0.24007 0.24007 0.00000 Energy window: -0.3613 < E < 1.109 Projected density of states calculation for 2 atoms --------- atom 1 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed --------- atom 2 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed ********** Start Reading Cix file ************* Correlated block number 1 Correlated index= 1 0 0 0 0 0 2 0 0 0 0 0 3 0 0 0 0 0 4 0 0 0 0 0 5 Real part of unitary matrix= 0.0000 0.0000 1.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 0.0000 0.7071 0.0000 -0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7071 0.0000 0.0000 0.0000 0.7071 Imaginary part of unitary matrix= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Correlated block number 2 Correlated index= 1 0 0 0 0 0 2 0 0 0 0 0 3 0 0 0 0 0 4 0 0 0 0 0 5 Real part of unitary matrix= 0.0000 0.0000 1.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 0.0000 0.7071 0.0000 -0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7071 0.0000 0.0000 0.0000 0.7071 Imaginary part of unitary matrix= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 At least one transformation matrix is not Identity Inside ROTDEF Operation 1 transforms atom 1 from first atom 1 Operation 3 transforms atom 2 from first atom 1 Operation 1 transforms atom 3 from first atom 3 Operation 5 transforms atom 4 from first atom 3 Operation 1 transforms atom 5 from first atom 5 Actual position of atom 1 is: 0.500000 0.000000 0.250000 Actual position of atom 2 is: 0.000000 0.500000 0.250000 Actual position of atom 3 is: 0.000000 0.000000 0.646900 Actual position of atom 4 is: 0.000000 0.000000 -0.646900 Actual position of atom 5 is: 0.000000 0.000000 0.000000 Combined transformation (acting on k-point) for correlated atoms including users rotation and internal local rotation catom 1 atom 1 0.61226 0.61226 0.00000 -0.61226 0.61226 0.00000 0.00000 0.00000 0.24007 catom 2 atom 2 -0.61226 0.61226 0.00000 -0.61226 -0.61226 0.00000 0.00000 0.00000 0.24007 Found EF.dat and EF is 0.417700565722876 EF finally set to 5.68310520777046 ********** Information about the atomic index arrays ************ iatom= 1 2 isort= 1 1 2 2 3 csort= 1 0 0 maxucase= 1 icase, iucase, jatom, latom= 1 1 1 1 icase, iucase, jatom, latom= 2 1 1 2 ***** Arrays for correlated blocks ****** norbitals= 2 maxdim2= 5 iorbital( 1, 1)= 1 iorbital( 2, 1)= 2 cix( 1, 1)= 1 cix( 2, 1)= 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 5 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 5 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 5 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 5 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 5 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 5 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 5 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 5 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 5 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 5 5 5 cixdim( 1)= 5 noccur( 1, 1)= 1 noccur( 2, 1)= 1 noccur( 3, 1)= 1 noccur( 4, 1)= 1 noccur( 5, 1)= 1 cixdim( 2)= 5 noccur( 1, 2)= 1 noccur( 2, 2)= 1 noccur( 3, 2)= 1 noccur( 4, 2)= 1 noccur( 5, 2)= 1 iSx( 1, 1)= 1 iSx( 2, 1)= 2 iSx( 3, 1)= 3 iSx( 4, 1)= 4 iSx( 5, 1)= 5 iSx( 1, 2)= 1 iSx( 2, 2)= 2 iSx( 3, 2)= 3 iSx( 4, 2)= 4 iSx( 5, 2)= 5 nindo( 1)= 5 nindo( 2)= 5 CF for iorb1= 1 iorb2= 1 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 0.70710679 0.00000000 0.00000000 0.00000000 -0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 -0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 CF for iorb1= 2 iorb2= 2 0.00000000 0.00000000 0.00000000 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 0.70710679 0.00000000 0.00000000 0.00000000 -0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 -0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 Rspin for iorb= 1 angles= 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.785398163397448 0.000000000000000E+000 0.000000000000000E+000 Rspin= 0.923880 0.382683 0.000000 0.000000 0.000000 0.000000 0.923880 -0.382683 Rspin for iorb= 2 angles= 1.57079632679490 0.000000000000000E+000 0.000000000000000E+000 0.785398163397448 0.000000000000000E+000 0.000000000000000E+000 Rspin= 0.382683 0.923880 0.000000 0.000000 0.000000 0.000000 0.382683 -0.923880 Calculation for atom 1 which has iucase= 1 ATPAR calculation ATOMIC PARAMETERS FOR Fe1 ENERGY PARAMETERS ARE 0.300000 0.300000 0.175900 0.300000 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.460437E+00 0.185598E+00 0.127998E+00 0.331832E+00 1 0.559235E+00 0.583678E-01 -0.947453E-01 -0.325586E+00 2 0.159570E+00 -0.137476E+00 -0.639859E+00 -0.555277E+00 3 0.745055E+00 0.720527E+00 -0.614986E-01 -0.296426E+00 LO COEFFICIENT: l,A,B,C 0 0.87967 3.16437 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.81196 4.79258 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08205 0.00000 0.99172 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97489 0.24312 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1.00000000000000 2 2 1 2.258785613587036E-002 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1.00000000000000 1 3 1 5.995653228405631E-002 2 2 1 1.483442133232500E-002 2 3 1 -4.639383880146172E-002 3 1 1 5.995653228405631E-002 3 2 1 -4.639383880146172E-002 3 3 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1.00000000000000 2 2 1 0.838802639283468 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1.00000000000000 2 2 1 4.718373270297851E-003 Saving potential parameters for atom 1 into 1 ATOM= 2 left out ATPAR calculation ATOMIC PARAMETERS FOR As1 ENERGY PARAMETERS ARE -0.820000 0.300000 -2.187806 0.300000 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.501419E+00 0.190880E+00 0.155471E+00 0.388773E+00 1 0.518681E+00 -0.252679E+00 -0.138704E+00 -0.365505E+00 2 0.728907E-01 -0.951551E-01 -0.118058E+01 -0.154140E+01 3 0.868587E+00 0.878115E+00 -0.623222E-01 -0.321607E+00 LO COEFFICIENT: l,A,B,C 0 0.89217 2.87740 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 1.42237 0.00000 -2.35270 0.00000 LO COEFFICIENT: l,A,B,C 1 0.88743 3.31854 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99685 0.06155 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97821 0.00000 0.09873 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1.00000000000000 1 3 1 0.979905175434150 2 2 1 2.464346427771019E-002 2 3 1 3.128960187006221E-002 3 1 1 0.979905175434150 3 2 1 3.128960187006221E-002 3 3 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1.00000000000000 2 2 1 1.929276157249807E-002 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1.00000000000000 1 3 1 0.172701047178830 2 2 1 1.66153978306452 2 3 1 1.25320116165889 3 1 1 0.172701047178830 3 2 1 1.25320116165889 3 3 1 1.00000000000000 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1.00000000000000 2 2 1 3.484742899555251E-003 ATOM= 3 left out ATPAR calculation ATOMIC PARAMETERS FOR K 1 ENERGY PARAMETERS ARE -1.866721 -0.652752 0.300000 0.300000 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.119757E+00 -0.144607E+00 -0.552611E+00 -0.668726E+00 1 -0.162531E+00 0.179780E+00 0.443249E+00 0.494187E+00 2 0.452386E+00 0.987319E-01 -0.200027E+00 -0.397349E+00 3 0.693947E+00 0.664371E+00 -0.633963E-01 -0.291260E+00 LO COEFFICIENT: l,A,B,C 0 0.98687 0.21387 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.91417 0.00000 0.20853 0.00000 LO COEFFICIENT: l,A,B,C 1 0.97450 0.35733 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.65258 0.00000 0.39998 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1.00000000000000 1 3 1 0.316839928994432 2 2 1 0.570324226843136 2 3 1 0.707422521850870 3 1 1 0.316839928994432 3 2 1 0.707422521850870 3 3 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1.00000000000000 1 3 1 0.793357481253075 2 2 1 0.394407117042006 2 3 1 0.381469025743370 3 1 1 0.793357481253075 3 2 1 0.381469025743370 3 3 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1.00000000000000 2 2 1 9.177742174888275E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1.00000000000000 2 2 1 5.798876390584441E-003 ------------------------------------------------------------------------------ ----------------- SELF ENERGY AND ITS STRUCTURE ------------------------------ pr_proc=726 pr_procr=726 tot-k=726 pr_proc=726 tot-k=726 Full matrix of impurity levels follows icix= 1 -2.32206720 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2.43061841 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -2.22686326 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -2.22686328 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -2.27636183 -0.00000000 icix= 1 at omega=0 -3.21950779 -0.00000000 -0.00073869 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00073869 0.00000000 -4.09198876 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -2.80424558 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -2.80678621 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -2.77041564 -0.00000000 icix= 2 -2.32206720 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -2.43061841 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -2.22686326 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -2.22686328 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -2.27636183 0.00000000 icix= 2 at omega=0 -3.21950779 0.00000000 -0.00073869 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00073869 0.00000000 -4.09198876 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -2.80424558 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -2.80678621 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -2.77041564 0.00000000