******Program DMFT: Computes Gloc and Delta for Dynamical Mean Field Theory calculation ****** Running DMFT in single processor mode numkpt= 258 0.00000 0.00000 0.00000 1.00000 0.08333 0.00000 0.08333 4.00000 0.16667 0.00000 0.16667 4.00000 0.25000 0.00000 0.25000 4.00000 0.33333 0.00000 0.33333 4.00000 0.41667 0.00000 0.41667 4.00000 0.50000 0.00000 0.50000 2.00000 0.00000 0.09091 0.00000 2.00000 0.08333 0.09091 0.08333 8.00000 0.16667 0.09091 0.16667 8.00000 0.25000 0.09091 0.25000 8.00000 0.33333 0.09091 0.33333 8.00000 0.41667 0.09091 0.41667 8.00000 0.50000 0.09091 0.50000 4.00000 0.00000 0.18182 0.00000 2.00000 0.08333 0.18182 0.08333 8.00000 0.16667 0.18182 0.16667 8.00000 0.25000 0.18182 0.25000 8.00000 0.33333 0.18182 0.33333 8.00000 0.41667 0.18182 0.41667 8.00000 0.50000 0.18182 0.50000 4.00000 0.00000 0.27273 0.00000 2.00000 0.08333 0.27273 0.08333 8.00000 0.16667 0.27273 0.16667 8.00000 0.25000 0.27273 0.25000 8.00000 0.33333 0.27273 0.33333 8.00000 0.41667 0.27273 0.41667 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0.18182 0.00000 4.00000 0.75000 0.18182 0.08333 8.00000 0.83333 0.18182 0.16667 8.00000 0.91667 0.18182 0.25000 8.00000 1.00000 0.18182 0.33333 4.00000 0.66667 0.27273 0.00000 4.00000 0.75000 0.27273 0.08333 8.00000 0.83333 0.27273 0.16667 8.00000 0.91667 0.27273 0.25000 8.00000 1.00000 0.27273 0.33333 4.00000 0.66667 0.36364 0.00000 4.00000 0.75000 0.36364 0.08333 8.00000 0.83333 0.36364 0.16667 8.00000 0.91667 0.36364 0.25000 8.00000 1.00000 0.36364 0.33333 4.00000 0.66667 0.45455 0.00000 4.00000 0.75000 0.45455 0.08333 8.00000 0.83333 0.45455 0.16667 8.00000 0.91667 0.45455 0.25000 8.00000 1.00000 0.45455 0.33333 4.00000 0.83333 0.00000 0.00000 2.00000 0.91667 0.00000 0.08333 4.00000 1.00000 0.00000 0.16667 2.00000 0.83333 0.09091 0.00000 4.00000 0.91667 0.09091 0.08333 8.00000 1.00000 0.09091 0.16667 4.00000 0.83333 0.18182 0.00000 4.00000 0.91667 0.18182 0.08333 8.00000 1.00000 0.18182 0.16667 4.00000 0.83333 0.27273 0.00000 4.00000 0.91667 0.27273 0.08333 8.00000 1.00000 0.27273 0.16667 4.00000 0.83333 0.36364 0.00000 4.00000 0.91667 0.36364 0.08333 8.00000 1.00000 0.36364 0.16667 4.00000 0.83333 0.45455 0.00000 4.00000 0.91667 0.45455 0.08333 8.00000 1.00000 0.45455 0.16667 4.00000 1.00000 0.00000 0.00000 1.00000 1.00000 0.09091 0.00000 2.00000 1.00000 0.18182 0.00000 2.00000 1.00000 0.27273 0.00000 2.00000 1.00000 0.36364 0.00000 2.00000 1.00000 0.45455 0.00000 2.00000 -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = Ba122 LATTICE = CXZ LATTICE CONSTANTS ARE = 10.5896510 10.5896510 24.5981970 NUMBER OF ATOMS IN UNITCELL = 4 MODE OF CALCULATION IS = RELA IORD= 8 BR1, BR2 0.59333 0.00000 0.00000 0.59333 0.00000 0.59333 0.00000 0.59333 0.00000 0.00000 0.59333 0.00000 0.00000 0.00000 0.25543 -0.25543 0.00000 0.25543 Energy window: -0.1867 < E < 1.283 Projected density of states calculation for 8 atoms --------- atom 1 ------------- l= 2 qsplit= -2 Symmetrization over eq. k-points is performed The actual position of the atom 1 is: 0.000000 0.250000 0.000000 --------- atom 2 ------------- l= 2 qsplit= -2 Symmetrization over eq. k-points is performed The actual position of the atom 2 is: 0.000000 0.750000 0.000000 --------- atom 3 ------------- l= 2 qsplit= -2 Symmetrization over eq. k-points is performed The actual position of the atom 3 is: 0.000000 0.250000 0.500000 --------- atom 4 ------------- l= 2 qsplit= -2 Symmetrization over eq. k-points is performed The actual position of the atom 4 is: 0.000000 0.750000 0.500000 --------- atom 5 ------------- l= 1 qsplit= 0 Symmetrization over eq. k-points is performed The actual position of the atom 5 is: 0.250000 0.000000 0.895500 --------- atom 6 ------------- l= 1 qsplit= 0 Symmetrization over eq. k-points is performed The actual position of the atom 6 is: 0.750000 0.000000 0.104500 --------- atom 7 ------------- l= 1 qsplit= 0 Symmetrization over eq. k-points is performed The actual position of the atom 7 is: 0.250000 0.500000 0.104500 --------- atom 8 ------------- l= 1 qsplit= 0 Symmetrization over eq. k-points is performed The actual position of the atom 8 is: 0.750000 0.500000 0.895500 ********** Start Reading Cix file ************* Sigind corrected to 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 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 Sigind corrected to 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 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 Sigind corrected to 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 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 Sigind corrected to 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 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 0.573033519252499 EF finally set to 7.79651751693224 ********** Information about the atomic index arrays ************ iatom= 1 2 3 4 5 6 7 8 isort= 1 1 2 2 3 3 3 3 4 4 csort= 1 2 3 0 maxucase= 3 icase, iucase, jatom, latom= 1 1 1 1 icase, iucase, jatom, latom= 2 1 1 2 icase, iucase, jatom, latom= 3 2 2 3 icase, iucase, jatom, latom= 4 2 2 4 icase, iucase, jatom, latom= 5 3 3 5 icase, iucase, jatom, latom= 6 3 3 6 icase, iucase, jatom, latom= 7 3 3 7 icase, iucase, jatom, latom= 8 3 3 8 ***** Arrays for correlated blocks ****** norbitals= 8 maxdim2= 5 iorbital( 1, 1)= 1 iorbital( 2, 1)= 2 iorbital( 3, 1)= 3 iorbital( 4, 1)= 4 iorbital( 5, 1)= 5 iorbital( 6, 1)= 6 iorbital( 7, 1)= 7 iorbital( 8, 1)= 8 cix( 1, 1)= 1 cix( 2, 1)= 2 cix( 3, 1)= 3 cix( 4, 1)= 4 cix( 5, 1)= 0 cix( 6, 1)= 0 cix( 7, 1)= 0 cix( 8, 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 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 iSx( 1, 5)= 0 iSx( 2, 5)= 0 iSx( 3, 5)= 0 iSx( 1, 6)= 0 iSx( 2, 6)= 0 iSx( 3, 6)= 0 iSx( 1, 7)= 0 iSx( 2, 7)= 0 iSx( 3, 7)= 0 iSx( 1, 8)= 0 iSx( 2, 8)= 0 iSx( 3, 8)= 0 nindo( 1)= 5 nindo( 2)= 5 nindo( 3)= 5 nindo( 4)= 5 nindo( 5)= 3 nindo( 6)= 3 nindo( 7)= 3 nindo( 8)= 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 CF for iorb1= 2 iorb2= 2 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 CF for iorb1= 3 iorb2= 3 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 CF for iorb1= 4 iorb2= 4 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 Fe1 ENERGY PARAMETERS ARE 0.30 0.30 0.40 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.478594E+00 0.125188E+00 0.123161E+00 0.333582E+00 1 0.570986E+00 0.115717E+00 -0.906972E-01 -0.324998E+00 2 0.161953E+00 -0.138091E+00 -0.630953E+00 -0.543165E+00 3 0.750955E+00 0.766805E+00 -0.598293E-01 -0.294218E+00 LO COEFFICIENT: l,A,B,C 0 0.87054 3.38283 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.79482 5.00379 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07759 0.00000 0.99139 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97364 0.24991 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 2.116171452043895E-002 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 7.227706589980151E-002 2 2 1 1 1.470828658661193E-002 2 3 1 1 -5.239083192868729E-002 3 1 1 1 7.227706589980151E-002 3 2 1 1 -5.239083192868729E-002 3 3 1 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 0.833073280221806 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 4.467676478205282E-003 Saving potential parameters for atom 1 into 1 Calculation for atom 2 which has iucase= 2 ATOMIC PARAMETERS FOR Fe2 ENERGY PARAMETERS ARE 0.30 0.30 0.40 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.478566E+00 0.125257E+00 0.123169E+00 0.333583E+00 1 0.570966E+00 0.115652E+00 -0.907037E-01 -0.325000E+00 2 0.161776E+00 -0.138235E+00 -0.631074E+00 -0.543094E+00 3 0.750943E+00 0.766750E+00 -0.598318E-01 -0.294221E+00 LO COEFFICIENT: l,A,B,C 0 0.87055 3.38246 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.79484 5.00341 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07697 0.00000 0.99145 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97369 0.24961 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 2.116443937105361E-002 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 7.267881084877270E-002 2 2 1 1 1.470891136942960E-002 2 3 1 1 -5.239477028963194E-002 3 1 1 1 7.267881084877270E-002 3 2 1 1 -5.239477028963194E-002 3 3 1 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 0.833377600647885 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 4.468117210470446E-003 Saving potential parameters for atom 2 into 2 Calculation for atom 3 which has iucase= 3 ATOMIC PARAMETERS FOR As1 ENERGY PARAMETERS ARE -0.83 0.30 -2.04 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.517447E+00 0.129495E+00 0.152285E+00 0.391884E+00 1 0.529974E+00 -0.200480E+00 -0.136785E+00 -0.368112E+00 2 0.600615E-01 -0.108272E+00 -0.119319E+01 -0.155487E+01 3 0.871289E+00 0.917995E+00 -0.613791E-01 -0.320040E+00 LO COEFFICIENT: l,A,B,C 0 0.88490 3.00681 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 1.50179 0.00000 -2.42565 0.00000 LO COEFFICIENT: l,A,B,C 1 0.88189 3.41689 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99783 0.05023 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 0.98058 0.00000 0.08128 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.979896029486123 2 2 1 1 2.399574678646952E-002 2 3 1 1 3.088175044478663E-002 3 1 1 1 0.979896029486123 3 2 1 1 3.088175044478663E-002 3 3 1 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.189060706965328 2 2 1 1 1.903783622051098E-002 2 3 1 1 -2.419987997688966E-002 3 1 1 1 -0.189060706965328 3 2 1 1 -2.419987997688966E-002 3 3 1 1 0.888388760194887 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.199822535392466 2 2 1 1 1.71708706346405 2 3 1 1 1.26919172638537 3 1 1 1 0.199822535392466 3 2 1 1 1.26919172638537 3 3 1 1 1.00000000000000 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 3.415716975008195E-003 Saving potential parameters for atom 3 into 3 ATOM= 4 left out ATOMIC PARAMETERS FOR Ba1 ENERGY PARAMETERS ARE -1.50 -0.28 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.183936E+00 -0.260902E+00 -0.308496E+00 -0.432277E+00 1 -0.225196E+00 0.326117E+00 0.243233E+00 0.358300E+00 2 0.482922E+00 0.183110E-01 -0.122070E+00 -0.335970E+00 3 0.488558E+00 0.258145E+00 -0.243088E+00 -0.455970E+00 LO COEFFICIENT: l,A,B,C 0 0.97225 0.57969 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.70911 0.00000 0.36697 0.00000 LO COEFFICIENT: l,A,B,C 1 0.95936 0.88821 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.49802 0.00000 -1.48353 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.696501832505166 2 2 1 1 0.162867551809720 2 3 1 1 0.288247742358394 3 1 1 1 0.696501832505166 3 2 1 1 0.288247742358394 3 3 1 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.980529778011218 2 2 1 1 0.100941346481792 2 3 1 1 6.236630611006225E-002 3 1 1 1 0.980529778011218 3 2 1 1 6.236630611006225E-002 3 3 1 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -1.01145505376986 2 2 1 1 2.403855929511578E-002 2 3 1 1 3.158154679375321E-002 3 1 1 1 -1.01145505376986 3 2 1 1 3.158154679375321E-002 3 3 1 1 1.19071455348799 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 0.165222573093157 pr_proc=258 tot-k=258 ------------------------------------------------------------------------------ ----------------- SELF ENERGY AND ITS STRUCTURE ------------------------------ pr_proc=258 tot-k=258 =====>>> CPU TIME SUMMARY TOTAL : 1424.1