******Program DMFT: Computes Gloc and Delta for Dynamical Mean Field Theory calculation ****** Running DMFT in mpi mode numkpt= 120 0.03333 0.03333 0.03333 8.00000 0.03333 0.03333 0.10000 24.00000 0.03333 0.03333 0.16667 24.00000 0.03333 0.03333 0.23333 24.00000 0.03333 0.03333 0.30000 24.00000 0.03333 0.03333 0.36667 24.00000 0.03333 0.03333 0.43333 24.00000 0.03333 0.03333 0.50000 12.00000 0.03333 0.10000 0.10000 24.00000 0.03333 0.10000 0.16667 48.00000 0.03333 0.10000 0.23333 48.00000 0.03333 0.10000 0.30000 48.00000 0.03333 0.10000 0.36667 48.00000 0.03333 0.10000 0.43333 48.00000 0.03333 0.10000 0.50000 24.00000 0.03333 0.16667 0.16667 24.00000 0.03333 0.16667 0.23333 48.00000 0.03333 0.16667 0.30000 48.00000 0.03333 0.16667 0.36667 48.00000 0.03333 0.16667 0.43333 48.00000 0.03333 0.16667 0.50000 24.00000 0.03333 0.23333 0.23333 24.00000 0.03333 0.23333 0.30000 48.00000 0.03333 0.23333 0.36667 48.00000 0.03333 0.23333 0.43333 48.00000 0.03333 0.23333 0.50000 24.00000 0.03333 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0.43333 0.50000 12.00000 0.43333 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 = SrVO3 LATTICE = P LATTICE CONSTANTS ARE = 7.2584380 7.2584380 7.2584380 NUMBER OF ATOMS IN UNITCELL = 3 MODE OF CALCULATION IS = RELA IORD= 48 FNAMES= ./SrVO3.vector_1 ./SrVO3.vectordn_1 SrVO3.energy_1 SrVO3.energydn_1 BR1, BR2 0.86564 -0.00000 -0.00000 0.86564 -0.00000 -0.00000 0.00000 0.86564 -0.00000 0.00000 0.86564 -0.00000 0.00000 0.00000 0.86564 0.00000 0.00000 0.86564 Energy window: -0.1006 < E < 1.369 Projected density of states calculation for 1 atoms --------- atom 1 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed ********** 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 0 0 0 0 0 0 0 Real part of unitary matrix= 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 0.0000 0.0000 1.0000 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 0.7071 0.0000 0.7071 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 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 Operation 1 transforms atom 3 from first atom 3 Operation 9 transforms atom 4 from first atom 3 Operation 17 transforms atom 5 from first atom 3 Actual position of atom 1 is: -0.500000 -0.500000 -0.500000 Actual position of atom 2 is: 0.000000 0.000000 0.000000 Actual position of atom 3 is: 0.000000 -0.500000 -0.500000 Actual position of atom 4 is: -0.500000 0.000000 -0.500000 Actual position of atom 5 is: -0.500000 -0.500000 0.000000 Combined transformation (acting on k-point) for correlated atoms including users rotation and internal local rotation catom 1 atom 1 -0.86564 0.00000 0.00000 0.00000 -0.86564 0.00000 0.00000 0.00000 -0.86564 FNAME= SrVO3.energy_1 60 Found EF.dat and EF is 0.673199755399446 EF finally set to 9.15934846571088 ********** Information about the atomic index arrays ************ iatom= 1 isort= 1 2 3 3 3 csort= 1 0 0 maxucase= 1 icase, iucase, jatom, latom= 1 1 1 1 ***** Arrays for correlated blocks ****** norbitals= 1 maxdim2= 5 iorbital( 1, 1)= 1 cix( 1, 1)= 1 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)= 1 noccur( 2, 1)= 1 noccur( 3, 1)= 1 iSx( 1, 1)= 1 iSx( 2, 1)= 2 iSx( 3, 1)= 3 iSx( 4, 1)= 4 iSx( 5, 1)= 5 nindo( 1)= 5 CF for iorb1= 1 iorb2= 1 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 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 Rspin for iorb= 1 angles= 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 Rspin= 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 Calculation for atom 1 which has iucase= 1 ATOMIC PARAMETERS FOR V ENERGY PARAMETERS ARE 0.43 0.43 0.43 0.43 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.760428E+00 -0.212069E+00 0.510372E-01 0.356554E+00 1 0.710518E+00 0.621987E+00 0.603067E-01 -0.313611E+00 2 0.312858E+00 -0.283447E+00 -0.371747E+00 -0.495354E+00 3 0.965299E+00 0.104953E+01 -0.614984E-01 -0.336537E+00 LO COEFFICIENT: l,A,B,C 0 0.53660 7.99508 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.17863 0.00000 0.95461 0.00000 LO COEFFICIENT: l,A,B,C 1 0.34665 -4.08413 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.23388 0.00000 0.87900 0.00000 LO COEFFICIENT: l,A,B,C 2 0.95049 0.79992 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.166572770681688 2 2 1 1 1.113964709177737E-002 2 3 1 1 -8.514331601344310E-002 3 1 1 1 0.166572770681688 3 2 1 1 -8.514331601344310E-002 3 3 1 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.419930642873966 2 2 1 1 5.274760159283034E-002 2 3 1 1 -0.203697106492372 3 1 1 1 0.419930642873966 3 2 1 1 -0.203697106492372 3 3 1 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 0.150906539421030 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 2.751559616710487E-003 Saving potential parameters for atom 1 into 1 ATOM= 2 left out ATOMIC PARAMETERS FOR Sr ENERGY PARAMETERS ARE 0.43 -0.58 0.43 0.43 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.525417E+00 0.332268E+00 0.190854E-01 -0.292448E+00 1 0.178030E+00 -0.220142E+00 -0.361622E+00 -0.451610E+00 2 -0.452552E+00 -0.460443E-01 0.162259E+00 0.370078E+00 3 0.661972E+00 0.572546E+00 -0.746361E-01 -0.306258E+00 LO COEFFICIENT: l,A,B,C 0 0.13479 -3.71084 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.22250 0.00000 0.90048 0.00000 LO COEFFICIENT: l,A,B,C 1 0.97165 0.47835 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.56105 0.00000 0.47925 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.348470000058022 2 2 1 1 7.130050122463107E-002 2 3 1 1 -0.240156376414779 3 1 1 1 0.348470000058022 3 2 1 1 -0.240156376414779 3 3 1 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.847130590372129 2 2 1 1 0.244257387537587 2 3 1 1 0.262133102642455 3 1 1 1 0.847130590372129 3 2 1 1 0.262133102642455 3 3 1 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 4.925262901282017E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 8.984519837895310E-003 ATOM= 3 left out ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.63 0.43 0.43 0.43 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.382961E+00 0.635566E+00 0.285997E+00 0.484493E+00 1 0.425522E+00 -0.525177E+00 -0.308150E+00 -0.482948E+00 2 0.112357E+01 0.950790E+00 -0.719866E-01 -0.387835E+00 3 0.134949E+01 0.214295E+01 -0.445752E-01 -0.342965E+00 LO COEFFICIENT: l,A,B,C 0 0.95863 1.28365 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.15616 0.00000 -1.15010 0.00000 LO COEFFICIENT: l,A,B,C 1 0.94423 1.30389 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.966370701766141 2 2 1 1 4.917194764877755E-002 2 3 1 1 5.699342981149298E-002 3 1 1 1 0.966370701766141 3 2 1 1 5.699342981149298E-002 3 3 1 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.477064965714863 2 2 1 1 6.377351276285145E-002 2 3 1 1 3.166608156366370E-002 3 1 1 1 0.477064965714863 3 2 1 1 3.166608156366370E-002 3 3 1 1 0.617022082053928 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 2.466800990847638E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 7.444427135453792E-004 ------------------------------------------------------------------------------ ----------------- SELF ENERGY AND ITS STRUCTURE ------------------------------ pr_proc= 2 tot-k=120