******Program DMFT: Computes Gloc and Delta for Dynamical Mean Field Theory calculation ****** Running DMFT in single processor mode numkpt= 170 0.05000 0.05000 0.05000 2.00000 0.05000 0.05000 0.15000 6.00000 0.05000 0.05000 0.25000 6.00000 0.05000 0.05000 0.35000 6.00000 0.05000 0.05000 0.45000 6.00000 0.05000 0.05000 0.55000 6.00000 0.05000 0.05000 0.65000 6.00000 0.05000 0.05000 0.75000 6.00000 0.05000 0.05000 0.85000 6.00000 0.05000 0.05000 0.95000 6.00000 0.05000 0.15000 0.15000 6.00000 0.05000 0.15000 0.25000 6.00000 0.05000 0.15000 0.35000 6.00000 0.05000 0.15000 0.45000 6.00000 0.05000 0.15000 0.55000 6.00000 0.05000 0.15000 0.65000 6.00000 0.05000 0.15000 0.75000 6.00000 0.05000 0.15000 0.85000 6.00000 0.05000 0.15000 0.95000 6.00000 0.05000 0.25000 0.15000 6.00000 0.05000 0.25000 0.25000 6.00000 0.05000 0.25000 0.35000 6.00000 0.05000 0.25000 0.45000 6.00000 0.05000 0.25000 0.55000 6.00000 0.05000 0.25000 0.65000 6.00000 0.05000 0.25000 0.75000 6.00000 0.05000 0.25000 0.85000 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0.15000 0.85000 6.00000 0.15000 0.25000 0.25000 6.00000 0.15000 0.25000 0.35000 6.00000 0.15000 0.25000 0.45000 6.00000 0.15000 0.25000 0.55000 6.00000 0.15000 0.25000 0.65000 6.00000 0.15000 0.25000 0.75000 6.00000 0.15000 0.25000 0.85000 6.00000 0.15000 0.35000 0.25000 6.00000 0.15000 0.35000 0.35000 6.00000 0.15000 0.35000 0.45000 6.00000 0.15000 0.35000 0.55000 6.00000 0.15000 0.35000 0.65000 6.00000 0.15000 0.35000 0.75000 6.00000 0.15000 0.35000 0.85000 6.00000 0.15000 0.45000 0.25000 6.00000 0.15000 0.45000 0.35000 6.00000 0.15000 0.45000 0.45000 6.00000 0.15000 0.45000 0.55000 6.00000 0.15000 0.45000 0.65000 6.00000 0.15000 0.45000 0.75000 6.00000 0.15000 0.45000 0.85000 6.00000 0.15000 0.55000 0.25000 6.00000 0.15000 0.55000 0.35000 6.00000 0.15000 0.55000 0.45000 6.00000 0.15000 0.55000 0.55000 6.00000 0.15000 0.55000 0.65000 6.00000 0.15000 0.55000 0.75000 6.00000 0.15000 0.55000 0.85000 6.00000 0.15000 0.65000 0.25000 6.00000 0.15000 0.65000 0.35000 6.00000 0.15000 0.65000 0.45000 6.00000 0.15000 0.65000 0.55000 6.00000 0.15000 0.65000 0.65000 6.00000 0.15000 0.65000 0.75000 6.00000 0.15000 0.65000 0.85000 6.00000 0.15000 0.75000 0.25000 6.00000 0.15000 0.75000 0.35000 6.00000 0.15000 0.75000 0.45000 6.00000 0.15000 0.75000 0.55000 6.00000 0.15000 0.75000 0.65000 6.00000 0.15000 0.75000 0.75000 6.00000 0.15000 0.75000 0.85000 6.00000 0.25000 0.25000 0.25000 2.00000 0.25000 0.25000 0.35000 6.00000 0.25000 0.25000 0.45000 6.00000 0.25000 0.25000 0.55000 6.00000 0.25000 0.25000 0.65000 6.00000 0.25000 0.25000 0.75000 6.00000 0.25000 0.35000 0.35000 6.00000 0.25000 0.35000 0.45000 6.00000 0.25000 0.35000 0.55000 6.00000 0.25000 0.35000 0.65000 6.00000 0.25000 0.35000 0.75000 6.00000 0.25000 0.45000 0.35000 6.00000 0.25000 0.45000 0.45000 6.00000 0.25000 0.45000 0.55000 6.00000 0.25000 0.45000 0.65000 6.00000 0.25000 0.45000 0.75000 6.00000 0.25000 0.55000 0.35000 6.00000 0.25000 0.55000 0.45000 6.00000 0.25000 0.55000 0.55000 6.00000 0.25000 0.55000 0.65000 6.00000 0.25000 0.55000 0.75000 6.00000 0.25000 0.65000 0.35000 6.00000 0.25000 0.65000 0.45000 6.00000 0.25000 0.65000 0.55000 6.00000 0.25000 0.65000 0.65000 6.00000 0.25000 0.65000 0.75000 6.00000 0.35000 0.35000 0.35000 2.00000 0.35000 0.35000 0.45000 6.00000 0.35000 0.35000 0.55000 6.00000 0.35000 0.35000 0.65000 6.00000 0.35000 0.45000 0.45000 6.00000 0.35000 0.45000 0.55000 6.00000 0.35000 0.45000 0.65000 6.00000 0.35000 0.55000 0.45000 6.00000 0.35000 0.55000 0.55000 6.00000 0.35000 0.55000 0.65000 6.00000 0.45000 0.45000 0.45000 2.00000 0.45000 0.45000 0.55000 6.00000 -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = LaNiO3 LATTICE = R LATTICE CONSTANTS ARE = 10.3128250 10.3128250 24.8427270 NUMBER OF ATOMS IN UNITCELL = 4 MODE OF CALCULATION IS = RELA IORD= 6 BR1, BR2 0.35176 0.35176 -0.70351 0.35176 0.35176 -0.70351 -0.60926 0.60926 0.00000 -0.60926 0.60926 0.00000 0.25292 0.25292 0.25292 0.25292 0.25292 0.25292 Energy window: 0.2372 < E < 1.318 Projected density of states calculation for 2 atoms --------- atom 1 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed New z axis || -0.0469 0.0651 -0.0879 LATTICE:R New x axis || 0.0009 -0.0987 0.0003 LATTICE:R New local rotation matrix in global orthogonal system new x new y new z LOCAL ROT MATRIX: -0.2929539-0.7621463 0.5773299 -0.5135884 0.6347504 0.5773361 -0.8064769-0.1273771-0.5773848 The actual position of the atom 1 is: 0.000000 0.000000 0.000000 --------- atom 2 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed New z axis || 0.0469 -0.0651 0.0879 LATTICE:R New x axis || -0.0009 0.0987 -0.0003 LATTICE:R New local rotation matrix in global orthogonal system new x new y new z LOCAL ROT MATRIX: 0.2929586-0.7621367-0.5773425 0.5135656 0.6347643-0.5773448 0.8064897-0.1273651 0.5773635 The actual position of the atom 2 is: 0.500000 0.500000 0.500000 ********** 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 0.5000 0.0000 -0.5000 0.0000 0.0000 0.5000 0.0000 -0.5000 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 0.5000 0.0000 0.5000 0.0000 0.0000 -0.5000 0.0000 -0.5000 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 0.5000 0.0000 -0.5000 0.0000 0.0000 0.5000 0.0000 -0.5000 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 0.5000 0.0000 0.5000 0.0000 0.0000 -0.5000 0.0000 -0.5000 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 0.689661074401650 EF finally set to 9.38331610048364 ********** Information about the atomic index arrays ************ iatom= 1 2 isort= 1 2 3 3 4 4 4 4 4 4 csort= 1 2 0 0 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)= 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 0.50000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 -0.50000000 0.00000000 0.00000000 -0.50000000 -0.50000000 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 0.50000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 -0.50000000 0.00000000 0.00000000 -0.50000000 -0.50000000 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 Ni1 ENERGY PARAMETERS ARE 0.30 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.898236E+00 -0.990114E-01 0.719384E-01 0.379912E+00 1 0.943609E+00 0.623703E+00 -0.246189E-01 -0.370402E+00 2 0.330989E+00 -0.315835E+00 -0.431965E+00 -0.597519E+00 3 0.119514E+01 0.161384E+01 -0.542578E-01 -0.352838E+00 LO COEFFICIENT: l,A,B,C 0 0.77529 9.68047 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.22835 8.75221 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.16390 0.00000 0.94737 0.00000 LO COEFFICIENT: l,A,B,C 2 0.96042 0.73591 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 4.256883059779902E-003 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.243549275546507 2 2 1 1 1.237394211687306E-002 2 3 1 1 -9.869375938383200E-002 3 1 1 1 0.243549275546507 3 2 1 1 -9.869375938383200E-002 3 3 1 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 0.143275102303493 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 1.442028828645873E-003 Saving potential parameters for atom 1 into 1 Calculation for atom 2 which has iucase= 2 ATOMIC PARAMETERS FOR Ni2 ENERGY PARAMETERS ARE 0.30 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.898200E+00 -0.988331E-01 0.719460E-01 0.379914E+00 1 0.943607E+00 0.623519E+00 -0.246450E-01 -0.370416E+00 2 0.330677E+00 -0.316219E+00 -0.432084E+00 -0.597466E+00 3 0.119512E+01 0.161370E+01 -0.542606E-01 -0.352843E+00 LO COEFFICIENT: l,A,B,C 0 0.77534 9.67968 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.22863 8.75369 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.16348 0.00000 0.94749 0.00000 LO COEFFICIENT: l,A,B,C 2 0.96049 0.73507 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 4.256755640328114E-003 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.243802721530025 2 2 1 1 1.236806741031113E-002 2 3 1 1 -9.866028728006998E-002 3 1 1 1 0.243802721530025 3 2 1 1 -9.866028728006998E-002 3 3 1 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 0.143349876294670 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 1.442208902683932E-003 Saving potential parameters for atom 2 into 2 ATOM= 3 left out ATOMIC PARAMETERS FOR La1 ENERGY PARAMETERS ARE -1.65 -0.35 0.41 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.176380E+00 -0.249442E+00 -0.327376E+00 -0.466302E+00 1 -0.218710E+00 0.317594E+00 0.256222E+00 0.377421E+00 2 0.473821E+00 -0.457983E-03 -0.130853E+00 -0.345832E+00 3 0.447393E+00 0.239796E+00 -0.341605E+00 -0.549513E+00 LO COEFFICIENT: l,A,B,C 0 0.97542 0.52552 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.75747 0.00000 0.32718 0.00000 LO COEFFICIENT: l,A,B,C 1 0.96280 0.82185 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.22603 0.00000 -1.21863 0.00000 LO COEFFICIENT: l,A,B,C 2 0.86010 3.11443 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.643996780640119 2 2 1 1 0.175832730614162 2 3 1 1 0.319094712133602 3 1 1 1 0.643996780640119 3 2 1 1 0.319094712133602 3 3 1 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.973241578919376 2 2 1 1 0.108088860448583 2 3 1 1 7.551112737477432E-002 3 1 1 1 0.973241578919376 3 2 1 1 7.551112737477432E-002 3 3 1 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 2.682933056715330E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 0.306892637701520 ATOM= 4 left out ATOMIC PARAMETERS FOR O 1 ENERGY PARAMETERS ARE -0.61 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.312061E+00 0.455279E+00 0.332918E+00 0.492436E+00 1 0.417247E+00 -0.307328E+00 -0.323901E+00 -0.493032E+00 2 0.100245E+01 0.872437E+00 -0.720028E-01 -0.367162E+00 3 0.118975E+01 0.180317E+01 -0.454039E-01 -0.325365E+00 LO COEFFICIENT: l,A,B,C 0 0.96295 0.90262 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04979 0.00000 0.95232 0.00000 LO COEFFICIENT: l,A,B,C 1 0.92990 1.19789 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.955489339140533 2 2 1 1 8.925454962753250E-002 2 3 1 1 8.808894553654452E-002 3 1 1 1 0.955489339140533 3 2 1 1 8.808894553654452E-002 3 3 1 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.507347243513992 2 2 1 1 9.428553874475838E-002 2 3 1 1 7.820407371635095E-002 3 1 1 1 -0.507347243513992 3 2 1 1 7.820407371635095E-002 3 3 1 1 0.660704541424064 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 3.234284543981126E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 1.010774249026354E-003 pr_proc=170 tot-k=170 pr_proc=170 tot-k=170 =====>>> CPU TIME SUMMARY TOTAL : 15.3