******Program DMFT: Computes Gloc and Delta for Dynamical Mean Field Theory calculation ****** Running DMFT in single processor mode numkpt= 72 0.00000 0.00000 0.00000 1.00000 0.08333 0.08333 -0.08333 8.00000 0.16667 0.16667 -0.16667 8.00000 0.25000 0.25000 -0.25000 8.00000 0.33333 0.33333 -0.33333 8.00000 0.41667 0.41667 -0.41667 8.00000 0.50000 0.50000 -0.50000 4.00000 0.16667 0.00000 0.00000 6.00000 0.25000 0.08333 -0.08333 24.00000 0.33333 0.16667 -0.16667 24.00000 0.41667 0.25000 -0.25000 24.00000 0.50000 0.33333 -0.33333 24.00000 0.58333 0.41667 -0.41667 24.00000 0.66667 0.50000 -0.50000 24.00000 0.75000 0.58333 -0.58333 24.00000 0.83333 0.66667 -0.66667 24.00000 0.91667 0.75000 -0.75000 24.00000 1.00000 0.83333 -0.83333 12.00000 0.33333 0.00000 0.00000 6.00000 0.41667 0.08333 -0.08333 24.00000 0.50000 0.16667 -0.16667 24.00000 0.58333 0.25000 -0.25000 24.00000 0.66667 0.33333 -0.33333 24.00000 0.75000 0.41667 -0.41667 24.00000 0.83333 0.50000 -0.50000 24.00000 0.91667 0.58333 -0.58333 24.00000 1.00000 0.66667 -0.66667 12.00000 0.50000 0.00000 0.00000 6.00000 0.58333 0.08333 -0.08333 24.00000 0.66667 0.16667 -0.16667 24.00000 0.75000 0.25000 -0.25000 24.00000 0.83333 0.33333 -0.33333 24.00000 0.91667 0.41667 -0.41667 24.00000 1.00000 0.50000 -0.50000 12.00000 0.66667 0.00000 0.00000 6.00000 0.75000 0.08333 -0.08333 24.00000 0.83333 0.16667 -0.16667 24.00000 0.91667 0.25000 -0.25000 24.00000 1.00000 0.33333 -0.33333 12.00000 0.83333 0.00000 0.00000 6.00000 0.91667 0.08333 -0.08333 24.00000 1.00000 0.16667 -0.16667 12.00000 1.00000 0.00000 0.00000 3.00000 0.33333 0.16667 0.00000 24.00000 0.41667 0.25000 -0.08333 48.00000 0.50000 0.33333 -0.16667 48.00000 0.58333 0.41667 -0.25000 48.00000 0.66667 0.50000 -0.33333 24.00000 0.50000 0.16667 0.00000 24.00000 0.58333 0.25000 -0.08333 48.00000 0.66667 0.33333 -0.16667 48.00000 0.75000 0.41667 -0.25000 48.00000 0.83333 0.50000 -0.33333 48.00000 0.91667 0.58333 -0.41667 48.00000 1.00000 0.66667 -0.50000 24.00000 0.66667 0.16667 0.00000 24.00000 0.75000 0.25000 -0.08333 48.00000 0.83333 0.33333 -0.16667 48.00000 0.91667 0.41667 -0.25000 48.00000 1.00000 0.50000 -0.33333 24.00000 0.83333 0.16667 0.00000 24.00000 0.91667 0.25000 -0.08333 48.00000 1.00000 0.33333 -0.16667 24.00000 1.00000 0.16667 0.00000 12.00000 0.66667 0.33333 0.00000 24.00000 0.75000 0.41667 -0.08333 48.00000 0.83333 0.50000 -0.16667 24.00000 0.83333 0.33333 0.00000 24.00000 0.91667 0.41667 -0.08333 48.00000 1.00000 0.50000 -0.16667 24.00000 1.00000 0.33333 0.00000 12.00000 1.00000 0.50000 0.00000 6.00000 -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = NiO LATTICE = F LATTICE CONSTANTS ARE = 7.9260000 7.9260000 7.9260000 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA IORD= 48 BR1, BR2 0.79273 0.00000 0.00000 -0.79273 0.79273 0.79273 0.00000 0.79273 0.00000 0.79273 -0.79273 0.79273 0.00000 0.00000 0.79273 0.79273 0.79273 -0.79273 Energy window: 0.0537 < E < 0.936 Projected density of states calculation for 2 atoms --------- atom 1 ------------- l= 2 qsplit= 7 Symmetrization over eq. k-points is performed --------- atom 2 ------------- l= 1 qsplit= 7 Symmetrization over eq. k-points is performed ********** Start Reading Cix file ************* Correlated block number 1 Correlated index= 1 0 0 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 2 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 1 transforms atom 2 from first atom 2 Actual position of atom 1 is: 0.000000 0.000000 0.000000 Actual position of atom 2 is: 0.500000 0.000000 0.000000 Found EF.dat and EF is 0.539610031133522 EF finally set to 7.34176783503492 ********** Information about the atomic index arrays ************ iatom= 1 2 isort= 1 2 csort= 1 2 maxucase= 2 icase, iucase, jatom, latom= 1 1 1 1 icase, iucase, jatom, latom= 2 2 2 2 ***** Arrays for correlated blocks ****** norbitals= 2 maxdim2= 5 iorbital( 1, 1)= 1 iorbital( 2, 1)= 2 cix( 1, 1)= 1 cix( 2, 1)= 0 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 cixdim( 1)= 5 noccur( 1, 1)= 2 noccur( 2, 1)= 3 iSx( 1, 1)= 1 iSx( 2, 1)= 2 iSx( 3, 1)= 3 iSx( 4, 1)= 4 iSx( 5, 1)= 5 iSx( 1, 2)= 0 iSx( 2, 2)= 0 iSx( 3, 2)= 0 nindo( 1)= 5 nindo( 2)= 3 CF for iorb1= 1 iorb2= 1 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 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 Calculation for atom 1 which has iucase= 1 ATOMIC PARAMETERS FOR Ni1 ENERGY PARAMETERS ARE 0.30 0.30 0.26 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.599890E+00 0.145296E+00 0.109961E+00 0.354997E+00 1 0.702764E+00 0.185160E+00 -0.812769E-01 -0.347192E+00 2 0.190089E+00 -0.189837E+00 -0.597837E+00 -0.607557E+00 3 0.914543E+00 0.106297E+01 -0.568867E-01 -0.316444E+00 LO COEFFICIENT: l,A,B,C 0 0.86533 4.72076 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.77439 6.69578 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08560 0.00000 0.98895 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97608 0.31036 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 1.127235180625305E-002 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 8.656631745728655E-002 2 2 1 1 8.929078691399544E-003 2 3 1 1 -4.784002926521824E-002 3 1 1 1 8.656631745728655E-002 3 2 1 1 -4.784002926521824E-002 3 3 1 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 0.490810285598714 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 2.730837782082248E-003 Saving potential parameters for atom 1 into 1 Calculation for atom 2 which has iucase= 2 ATOMIC PARAMETERS FOR O 1 ENERGY PARAMETERS ARE -0.82 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.299124E+00 0.418618E+00 0.344471E+00 0.494717E+00 1 0.333191E+00 -0.382721E+00 -0.356979E+00 -0.466939E+00 2 0.957484E+00 0.760944E+00 -0.745149E-01 -0.364381E+00 3 0.114326E+01 0.164853E+01 -0.465448E-01 -0.322681E+00 LO COEFFICIENT: l,A,B,C 0 0.96350 0.83666 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.29729 0.00000 0.71976 0.00000 LO COEFFICIENT: l,A,B,C 1 0.95055 0.88721 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.919642548906576 2 2 1 1 0.102389508546915 2 3 1 1 0.125548176112794 3 1 1 1 0.919642548906576 3 2 1 1 0.125548176112794 3 3 1 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 0.999999999999999 1 3 1 1 -0.791113746664769 2 2 1 1 0.122547185265099 2 3 1 1 -0.107903661159289 3 1 1 1 -0.791113746664769 3 2 1 1 -0.107903661159289 3 3 1 1 0.889793370501876 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 3.718089480879758E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 1.138520759268826E-003 Saving potential parameters for atom 2 into 2 pr_proc= 72 tot-k= 72 ------------------------------------------------------------------------------ ----------------- SELF ENERGY AND ITS STRUCTURE ------------------------------ pr_proc= 72 tot-k= 72 =====>>> CPU TIME SUMMARY TOTAL : 28.0