******Program DMFT: Computes Gloc and Delta for Dynamical Mean Field Theory calculation ****** CALCULATION WITH COMPLEX VECTORS Running DMFT in single processor mode numkpt= 119 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.08333 6.00000 0.00000 0.00000 0.16667 6.00000 0.00000 0.00000 0.25000 6.00000 0.00000 0.00000 0.33333 6.00000 0.00000 0.00000 0.41667 6.00000 0.00000 0.00000 0.50000 3.00000 0.00000 0.08333 0.08333 12.00000 0.00000 0.08333 0.16667 12.00000 0.00000 0.08333 0.25000 12.00000 0.00000 0.08333 0.33333 12.00000 0.00000 0.08333 0.41667 12.00000 0.00000 0.08333 0.50000 6.00000 0.00000 0.16667 0.08333 12.00000 0.00000 0.16667 0.16667 12.00000 0.00000 0.16667 0.25000 12.00000 0.00000 0.16667 0.33333 12.00000 0.00000 0.16667 0.41667 12.00000 0.00000 0.16667 0.50000 6.00000 0.00000 0.25000 0.08333 12.00000 0.00000 0.25000 0.16667 12.00000 0.00000 0.25000 0.25000 12.00000 0.00000 0.25000 0.33333 12.00000 0.00000 0.25000 0.41667 12.00000 0.00000 0.25000 0.50000 6.00000 0.00000 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24.00000 0.08333 0.25000 0.33333 24.00000 0.08333 0.25000 0.41667 24.00000 0.08333 0.25000 0.50000 12.00000 0.08333 0.33333 0.16667 24.00000 0.08333 0.33333 0.25000 24.00000 0.08333 0.33333 0.33333 24.00000 0.08333 0.33333 0.41667 24.00000 0.08333 0.33333 0.50000 12.00000 0.08333 0.41667 0.16667 24.00000 0.08333 0.41667 0.25000 24.00000 0.08333 0.41667 0.33333 24.00000 0.08333 0.41667 0.41667 24.00000 0.08333 0.41667 0.50000 12.00000 0.08333 0.50000 0.16667 12.00000 0.08333 0.50000 0.25000 12.00000 0.08333 0.50000 0.33333 12.00000 0.08333 0.50000 0.41667 12.00000 0.08333 0.50000 0.50000 6.00000 0.16667 0.16667 0.16667 8.00000 0.16667 0.16667 0.25000 24.00000 0.16667 0.16667 0.33333 24.00000 0.16667 0.16667 0.41667 24.00000 0.16667 0.16667 0.50000 12.00000 0.16667 0.25000 0.25000 24.00000 0.16667 0.25000 0.33333 24.00000 0.16667 0.25000 0.41667 24.00000 0.16667 0.25000 0.50000 12.00000 0.16667 0.33333 0.25000 24.00000 0.16667 0.33333 0.33333 24.00000 0.16667 0.33333 0.41667 24.00000 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0.50000 12.00000 0.41667 0.50000 0.50000 6.00000 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 = FeSi LATTICE = P LATTICE CONSTANTS ARE = 8.4905400 8.4905400 8.4905400 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA IORD= 12 BR1, BR2 0.74002 0.00000 0.00000 0.74002 0.00000 0.00000 0.00000 0.74002 0.00000 0.00000 0.74002 0.00000 0.00000 0.00000 0.74002 0.00000 0.00000 0.74002 Energy window: -0.0416 < E < 1.575 Projected density of states calculation for 4 atoms --------- atom 1 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed The actual position of the atom 1 is: 0.135800 0.135800 0.135800 --------- atom 2 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed The actual position of the atom 2 is: 0.364200 0.864200 0.635800 --------- atom 3 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed The actual position of the atom 3 is: 0.635800 0.364200 0.864200 --------- atom 4 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed The actual position of the atom 4 is: 0.864200 0.635800 0.364200 ********** 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 Correlated block number 3 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 4 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 Found EF.dat and EF is 0.831881688429958 EF finally set to 11.3183259581740 ********** Information about the atomic index arrays ************ iatom= 1 2 3 4 isort= 1 1 1 1 2 2 2 2 csort= 1 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= 5 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 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 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 5 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 5 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 5 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 5 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 5 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 5 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 5 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 5 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 5 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 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 cixdim( 3)= 5 noccur( 1, 3)= 1 noccur( 2, 3)= 1 noccur( 3, 3)= 1 noccur( 4, 3)= 1 noccur( 5, 3)= 1 cixdim( 4)= 5 noccur( 1, 4)= 1 noccur( 2, 4)= 1 noccur( 3, 4)= 1 noccur( 4, 4)= 1 noccur( 5, 4)= 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 iSx( 1, 3)= 1 iSx( 2, 3)= 2 iSx( 3, 3)= 3 iSx( 4, 3)= 4 iSx( 5, 3)= 5 iSx( 1, 4)= 1 iSx( 2, 4)= 2 iSx( 3, 4)= 3 iSx( 4, 4)= 4 iSx( 5, 4)= 5 nindo( 1)= 5 nindo( 2)= 5 nindo( 3)= 5 nindo( 4)= 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 CF for iorb1= 3 iorb2= 3 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= 4 iorb2= 4 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 Calculation for atom 1 which has iucase= 1 ATOMIC PARAMETERS FOR Fe1 ENERGY PARAMETERS ARE 0.26 0.44 0.63 0.57 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.569912E+00 0.258903E-01 0.104794E+00 0.338780E+00 1 0.636571E+00 0.187833E+00 -0.781109E-01 -0.330627E+00 2 0.175679E+00 -0.173275E+00 -0.587265E+00 -0.535424E+00 3 0.810007E+00 0.845766E+00 -0.593055E-01 -0.303635E+00 LO COEFFICIENT: l,A,B,C 0 0.84902 4.61729 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.73616 5.99937 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.09859 0.00000 0.98542 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97397 0.29136 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 1.309468727705516E-002 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 9.893951023116525E-002 2 2 1 1 1.272691828322933E-002 2 3 1 1 -6.689687457663886E-002 3 1 1 1 9.893951023116525E-002 3 2 1 1 -6.689687457663886E-002 3 3 1 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 0.605249195287852 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 3.753963058500185E-003 Saving potential parameters for atom 1 into 1 ATOM= 2 left out ATOMIC PARAMETERS FOR Si2 ENERGY PARAMETERS ARE 0.15 0.46 0.59 0.57 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.555092E+00 -0.289079E+00 -0.139008E+00 -0.377991E+00 1 -0.636146E+00 0.927992E-01 0.120008E+00 0.375507E+00 2 0.748761E+00 0.297519E+00 -0.104902E+00 -0.375580E+00 3 0.971797E+00 0.111846E+01 -0.542601E-01 -0.319707E+00 LO COEFFICIENT: l,A,B,C 0 0.88778 3.54513 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.85505 4.53252 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 0.80691 5.75954 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 1.685591703235576E-002 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.275335003342967 2 2 1 1 1.308859773825876E-002 2 3 1 1 4.467729679822083E-002 3 1 1 1 0.275335003342967 3 2 1 1 4.467729679822083E-002 3 3 1 1 0.885731719151190 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 1.051755732310224E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 2.060937276907833E-003 pr_proc= 2 tot-k=119 ------------------------------------------------------------------------------ ----------------- SELF ENERGY AND ITS STRUCTURE ------------------------------ pr_proc= 2 tot-k=119 =====>>> CPU TIME SUMMARY TOTAL : 5.6