******Program DMFT: Computes Gloc and Delta for Dynamical Mean Field Theory calculation ****** Running DMFT in single processor mode numkpt= 75 0.00000 0.00000 0.00000 1.00000 0.11111 0.11111 0.00000 4.00000 0.22222 0.22222 0.00000 4.00000 0.33333 0.33333 0.00000 4.00000 0.44444 0.44444 0.00000 4.00000 0.11111 0.00000 0.11111 8.00000 0.22222 0.11111 0.11111 16.00000 0.33333 0.22222 0.11111 16.00000 0.44444 0.33333 0.11111 16.00000 0.55556 0.44444 0.11111 8.00000 0.22222 0.00000 0.22222 8.00000 0.33333 0.11111 0.22222 16.00000 0.44444 0.22222 0.22222 16.00000 0.55556 0.33333 0.22222 16.00000 1.11111 0.88889 0.22222 8.00000 0.33333 0.00000 0.33333 8.00000 0.44444 0.11111 0.33333 16.00000 0.55556 0.22222 0.33333 16.00000 0.66667 0.33333 0.33333 8.00000 1.11111 0.77778 0.33333 16.00000 0.44444 0.00000 0.44444 8.00000 0.55556 0.11111 0.44444 16.00000 0.66667 0.22222 0.44444 16.00000 1.11111 0.66667 0.44444 16.00000 1.22222 0.77778 0.44444 8.00000 0.22222 0.22222 0.22222 8.00000 0.33333 0.33333 0.22222 8.00000 0.44444 0.44444 0.22222 8.00000 1.00000 1.00000 0.22222 2.00000 0.33333 0.22222 0.33333 16.00000 0.44444 0.33333 0.33333 16.00000 0.55556 0.44444 0.33333 8.00000 1.00000 0.88889 0.33333 8.00000 0.44444 0.22222 0.44444 16.00000 0.55556 0.33333 0.44444 16.00000 1.00000 0.77778 0.44444 8.00000 1.11111 0.88889 0.44444 8.00000 0.66667 0.33333 0.55556 8.00000 1.00000 0.66667 0.55556 8.00000 1.11111 0.77778 0.55556 16.00000 1.00000 0.55556 0.66667 8.00000 1.11111 0.66667 0.66667 16.00000 1.22222 0.77778 0.66667 8.00000 1.00000 0.44444 0.77778 8.00000 1.11111 0.55556 0.77778 16.00000 1.22222 0.66667 0.77778 16.00000 1.00000 0.33333 0.88889 8.00000 1.11111 0.44444 0.88889 16.00000 1.22222 0.55556 0.88889 16.00000 1.33333 0.66667 0.88889 8.00000 1.00000 0.22222 1.00000 4.00000 1.11111 0.33333 1.00000 8.00000 1.22222 0.44444 1.00000 8.00000 1.33333 0.55556 1.00000 8.00000 0.44444 0.44444 0.44444 8.00000 1.00000 1.00000 0.44444 2.00000 1.00000 0.88889 0.55556 8.00000 1.00000 0.77778 0.66667 8.00000 1.11111 0.88889 0.66667 8.00000 1.00000 0.66667 0.77778 8.00000 1.11111 0.77778 0.77778 16.00000 1.00000 0.55556 0.88889 8.00000 1.11111 0.66667 0.88889 16.00000 1.22222 0.77778 0.88889 8.00000 1.00000 0.44444 1.00000 4.00000 1.11111 0.55556 1.00000 8.00000 1.22222 0.66667 1.00000 8.00000 1.00000 1.00000 0.66667 2.00000 1.00000 0.88889 0.77778 8.00000 1.00000 0.77778 0.88889 8.00000 1.11111 0.88889 0.88889 8.00000 1.00000 0.66667 1.00000 4.00000 1.11111 0.77778 1.00000 8.00000 1.00000 1.00000 0.88889 2.00000 1.00000 0.88889 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 = BaFeAs122_NM LATTICE = B LATTICE CONSTANTS ARE = 7.4880430 7.4880430 24.5981970 NUMBER OF ATOMS IN UNITCELL = 3 MODE OF CALCULATION IS = RELA IORD= 16 BR1, BR2 0.83910 0.00000 0.00000 0.00000 0.83910 0.83910 0.00000 0.83910 0.00000 0.83910 0.00000 0.83910 0.00000 0.00000 0.25543 0.25543 0.25543 0.00000 Energy window: 0.2940 < E < 1.315 Projected density of states calculation for 2 atoms --------- atom 1 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed The actual position of the atom 1 is: 0.500000 0.000000 0.250000 --------- atom 2 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed The actual position of the atom 2 is: 0.500000 0.000000 0.750000 ********** 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 Found EF.dat and EF is 0.605245385452179 EF finally set to 8.23478224428446 ********** Information about the atomic index arrays ************ iatom= 2 3 isort= 1 2 2 3 3 csort= 0 1 0 maxucase= 1 icase, iucase, jatom, latom= 1 1 2 2 icase, iucase, jatom, latom= 2 1 2 3 ***** 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 ATOM= 1 left out ATOMIC PARAMETERS FOR Ba ENERGY PARAMETERS ARE 0.31 0.35 0.41 0.38 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.348236E+00 -0.595264E+00 -0.202408E+00 0.113465E+00 1 -0.690786E-01 0.519675E+00 0.272579E+00 0.265791E+00 2 0.470390E+00 -0.149597E-01 -0.125379E+00 -0.336183E+00 3 0.475377E+00 0.231392E+00 -0.253858E+00 -0.460176E+00 LO COEFFICIENT: l,A,B,C 0 0.82331 -1.41648 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.37143 0.00000 0.70252 0.00000 LO COEFFICIENT: l,A,B,C 1 0.99571 0.25234 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.34267 0.00000 -0.35779 0.00000 LO COEFFICIENT: l,A,B,C 2 0.85882 3.22209 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.706129399474065 2 2 1 1 0.160563182213064 2 3 1 1 -0.282132781002436 3 1 1 1 0.706129399474065 3 2 1 1 -0.282132781002436 3 3 1 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.968779283922264 2 2 1 1 0.134539759508841 2 3 1 1 -9.088643711215316E-002 3 1 1 1 0.968779283922264 3 2 1 1 -9.088643711215316E-002 3 3 1 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 2.527717103371480E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 0.178848416370519 Calculation for atom 2 which has iucase= 1 ATOMIC PARAMETERS FOR Fe ENERGY PARAMETERS ARE 0.28 0.38 0.49 0.38 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.489376E+00 0.989900E-01 0.120445E+00 0.333375E+00 1 0.569960E+00 0.106739E+00 -0.910406E-01 -0.324219E+00 2 0.139315E+00 -0.156531E+00 -0.646863E+00 -0.530043E+00 3 0.750098E+00 0.758523E+00 -0.598678E-01 -0.293933E+00 LO COEFFICIENT: l,A,B,C 0 0.86572 3.51746 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 7.69045 0.00000 -6.83802 0.00000 LO COEFFICIENT: l,A,B,C 1 0.79801 4.99594 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08350 0.00000 0.99107 0.00000 LO COEFFICIENT: l,A,B,C 2 0.98034 0.21114 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 1.30828 0.00000 -0.37449 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.997400947309872 2 2 1 1 2.024911479705550E-002 2 3 1 1 -1.024947974160608E-002 3 1 1 1 0.997400947309872 3 2 1 1 -1.024947974160608E-002 3 3 1 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 6.530989466627646E-002 2 2 1 1 1.455081227096020E-002 2 3 1 1 -5.046224425531654E-002 3 1 1 1 6.530989466627646E-002 3 2 1 1 -5.046224425531654E-002 3 3 1 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.869326272882230 2 2 1 1 0.873322764871533 2 3 1 1 -0.461233406042599 3 1 1 1 0.869326272882230 3 2 1 1 -0.461233406042599 3 3 1 1 1.00000000000000 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 4.480085928256937E-003 Saving potential parameters for atom 2 into 1 ATOM= 3 left out ATOMIC PARAMETERS FOR As ENERGY PARAMETERS ARE 0.34 0.35 0.48 0.38 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.321950E+00 0.558386E+00 0.196057E+00 0.351074E+00 1 0.530317E+00 -0.205847E+00 -0.136127E+00 -0.366745E+00 2 -0.717619E+00 -0.375970E+00 0.581206E-01 0.340539E+00 3 0.868628E+00 0.899558E+00 -0.615593E-01 -0.319905E+00 LO COEFFICIENT: l,A,B,C 0 0.94959 1.55935 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 3.79482 0.00000 -2.85964 0.00000 LO COEFFICIENT: l,A,B,C 1 0.88178 3.43519 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 0.48431 5.97982 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 0.09460 0.00000 0.97955 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.994219836444007 2 2 1 1 4.041578838366985E-002 2 3 1 1 -2.158031528497273E-002 3 1 1 1 0.994219836444007 3 2 1 1 -2.158031528497273E-002 3 3 1 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.192364643775520 2 2 1 1 1.885264491268626E-002 2 3 1 1 -2.375409561399802E-002 3 1 1 1 -0.192364643775520 3 2 1 1 -2.375409561399802E-002 3 3 1 1 0.888286482003759 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.170197128215570 2 2 1 1 2.140608228558142E-002 2 3 1 1 -0.120856081643580 3 1 1 1 0.170197128215570 3 2 1 1 -0.120856081643580 3 3 1 1 1.00000000000000 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 3.433628501854875E-003 pr_proc= 75 tot-k= 75 ------------------------------------------------------------------------------ ----------------- SELF ENERGY AND ITS STRUCTURE ------------------------------ pr_proc= 75 tot-k= 75 =====>>> CPU TIME SUMMARY TOTAL : 99.2