******Program DMFT: Computes Gloc and Delta for Dynamical Mean Field Theory calculation ****** Running DMFT in mpi mode numkpt= 47 0.00000 0.00000 0.00000 1.00000 0.10000 0.10000 -0.10000 8.00000 0.20000 0.20000 -0.20000 8.00000 0.30000 0.30000 -0.30000 8.00000 0.40000 0.40000 -0.40000 8.00000 0.50000 0.50000 -0.50000 4.00000 0.20000 0.00000 0.00000 6.00000 0.30000 0.10000 -0.10000 24.00000 0.40000 0.20000 -0.20000 24.00000 0.50000 0.30000 -0.30000 24.00000 0.60000 0.40000 -0.40000 24.00000 0.70000 0.50000 -0.50000 24.00000 0.80000 0.60000 -0.60000 24.00000 0.90000 0.70000 -0.70000 24.00000 1.00000 0.80000 -0.80000 12.00000 0.40000 0.00000 0.00000 6.00000 0.50000 0.10000 -0.10000 24.00000 0.60000 0.20000 -0.20000 24.00000 0.70000 0.30000 -0.30000 24.00000 0.80000 0.40000 -0.40000 24.00000 0.90000 0.50000 -0.50000 24.00000 1.00000 0.60000 -0.60000 12.00000 0.60000 0.00000 0.00000 6.00000 0.70000 0.10000 -0.10000 24.00000 0.80000 0.20000 -0.20000 24.00000 0.90000 0.30000 -0.30000 24.00000 1.00000 0.40000 -0.40000 12.00000 0.80000 0.00000 0.00000 6.00000 0.90000 0.10000 -0.10000 24.00000 1.00000 0.20000 -0.20000 12.00000 1.00000 0.00000 0.00000 3.00000 0.40000 0.20000 0.00000 24.00000 0.50000 0.30000 -0.10000 48.00000 0.60000 0.40000 -0.20000 48.00000 0.70000 0.50000 -0.30000 24.00000 0.60000 0.20000 0.00000 24.00000 0.70000 0.30000 -0.10000 48.00000 0.80000 0.40000 -0.20000 48.00000 0.90000 0.50000 -0.30000 48.00000 1.00000 0.60000 -0.40000 24.00000 0.80000 0.20000 0.00000 24.00000 0.90000 0.30000 -0.10000 48.00000 1.00000 0.40000 -0.20000 24.00000 1.00000 0.20000 0.00000 12.00000 0.80000 0.40000 0.00000 24.00000 0.90000 0.50000 -0.10000 24.00000 1.00000 0.40000 0.00000 12.00000 -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = FeO LATTICE = F LATTICE CONSTANTS ARE = 8.1450000 8.1450000 8.1450000 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA IORD= 48 BR1, BR2 0.77142 0.00000 0.00000 -0.77142 0.77142 0.77142 0.00000 0.77142 0.00000 0.77142 -0.77142 0.77142 0.00000 0.00000 0.77142 0.77142 0.77142 -0.77142 Energy window: -0.1538 < E < 0.949 Projected density of states calculation for 1 atoms --------- atom 1 ------------- l= 2 qsplit= 7 Symmetrization over eq. k-points is performed The actual position of the atom 1 is: 0.000000 0.000000 0.000000 ********** Start Reading Cix file ************* Correlated block number 1 Correlated index= 1 0 0 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 2 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 0.605917643548294 EF finally set to 8.24392878082407 ********** Information about the atomic index arrays ************ iatom= 1 isort= 1 2 csort= 1 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)= 2 noccur( 2, 1)= 3 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 0.00000000 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 0.30 0.30 0.44 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.629459E+00 0.560362E-01 0.972173E-01 0.348184E+00 1 0.707120E+00 0.273041E+00 -0.635499E-01 -0.342203E+00 2 0.207538E+00 -0.212664E+00 -0.525337E+00 -0.544157E+00 3 0.897101E+00 0.102273E+01 -0.581187E-01 -0.316635E+00 LO COEFFICIENT: l,A,B,C 0 0.84417 5.46582 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.61668 6.86186 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.12211 0.00000 0.97508 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97094 0.38358 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 9.619083270584078E-003 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.144058045025473 2 2 1 1 1.316127760256234E-002 2 3 1 1 -8.595425476728052E-002 3 1 1 1 0.144058045025473 3 2 1 1 -8.595425476728052E-002 3 3 1 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 0.389348294146527 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 2.960235619606223E-003 Saving potential parameters for atom 1 into 1 ATOM= 2 left out ATOMIC PARAMETERS FOR O 1 ENERGY PARAMETERS ARE -0.68 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.358369E+00 0.571355E+00 0.300499E+00 0.486454E+00 1 0.430001E+00 -0.432776E+00 -0.312599E+00 -0.490139E+00 2 0.108591E+01 0.941424E+00 -0.716641E-01 -0.380778E+00 3 0.129755E+01 0.204043E+01 -0.447130E-01 -0.336979E+00 LO COEFFICIENT: l,A,B,C 0 0.96007 1.14496 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.12894 0.00000 -1.12400 0.00000 LO COEFFICIENT: l,A,B,C 1 0.93805 1.29035 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.966029758298752 2 2 1 1 5.969756640346474E-002 2 3 1 1 6.311117007489681E-002 3 1 1 1 0.966029758298752 3 2 1 1 6.311117007489681E-002 3 3 1 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.763004505534267 2 2 1 1 7.210953976332841E-002 2 3 1 1 -7.270739238556258E-002 3 1 1 1 -0.763004505534267 3 2 1 1 -7.270739238556258E-002 3 3 1 1 0.803875339829078 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 2.666366278866675E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 8.163240511692122E-004 pr_proc= 1 tot-k= 47 ------------------------------------------------------------------------------ ----------------- SELF ENERGY AND ITS STRUCTURE ------------------------------ pr_proc= 1 tot-k= 47 =====>>> CPU TIME SUMMARY TOTAL : 0.4