******Program DMFT: Computes Gloc and Delta for Dynamical Mean Field Theory calculation ****** Running DMFT in single processor mode numkpt= 3 0.00000 0.00000 0.00000 1.00000 0.00000 0.50000 0.00000 2.00000 0.50000 0.50000 0.00000 1.00000 -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = LaFeAsO LATTICE = P LATTICE CONSTANTS ARE = 7.6256720 7.6256720 16.5179140 NUMBER OF ATOMS IN UNITCELL = 4 MODE OF CALCULATION IS = RELA IORD= 16 BR1, BR2 0.82395 0.00000 0.00000 0.82395 0.00000 0.00000 0.00000 0.82395 0.00000 0.00000 0.82395 0.00000 0.00000 0.00000 0.38039 0.00000 0.00000 0.38039 Energy window: -0.1262 < E < 1.344 Projected density of states calculation for 2 atoms --------- atom 1 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed --------- atom 2 ------------- 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 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 Inside ROTDEF Operation 2 transforms atom 1 from first atom 1 Operation 1 transforms atom 2 from first atom 1 Operation 3 transforms atom 3 from first atom 3 Operation 1 transforms atom 4 from first atom 3 Operation 2 transforms atom 5 from first atom 5 Operation 1 transforms atom 6 from first atom 5 Operation 3 transforms atom 7 from first atom 7 Operation 1 transforms atom 8 from first atom 7 Actual position of atom 1 is: -0.250000 -0.750000 -0.500000 Actual position of atom 2 is: -0.750000 -0.250000 -0.500000 Actual position of atom 3 is: 0.250000 0.250000 0.651200 Actual position of atom 4 is: -0.250000 -0.250000 -0.651200 Actual position of atom 5 is: -0.250000 -0.750000 0.000000 Actual position of atom 6 is: -0.750000 -0.250000 0.000000 Actual position of atom 7 is: 0.250000 0.250000 0.141540 Actual position of atom 8 is: -0.250000 -0.250000 -0.141540 Combined transformation (acting on k-point) for correlated atoms including users rotation and internal local rotation catom 1 atom 1 -0.58262 -0.58262 0.00000 -0.58262 0.58262 0.00000 0.00000 0.00000 -0.38039 catom 2 atom 2 -0.58262 -0.58262 0.00000 0.58262 -0.58262 0.00000 0.00000 0.00000 -0.38039 Found EF.dat and EF is 0.632383354406177 EF finally set to 8.60401308893002 ********** Information about the atomic index arrays ************ iatom= 1 2 isort= 1 1 2 2 3 3 4 4 csort= 1 0 0 0 maxucase= 1 icase, iucase, jatom, latom= 1 1 1 1 icase, iucase, jatom, latom= 2 1 1 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 0.70710679 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 crotloc= 0.707106837626907 0.707106837626907 0.000000000000000E+000 -0.707106837626907 0.707106837626907 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000005321248 R2_o= (6.123233995736766E-017,1.00000000000000) (0.000000000000000E+000,0.000000000000000E+000) (0.000000000000000E+000,0.000000000000000E+000) (6.123233995736766E-017,-1.00000000000000) Rtmp= (-4.329780281177466E-017,4.329780281177467E-017) (-0.707106781186548,-0.707106781186547) (0.707106781186548,-0.707106781186547) (-4.329780281177466E-017,-4.329780281177467E-017) Rspin for iorb= 1 angles= 1.57079632679490 3.14159265358979 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3.14159265358979 Rspin= 0.000000 0.000000 0.707107 -0.707107 -0.707107 -0.707107 0.000000 0.000000 crotloc= 0.707106837626907 0.707106837626907 0.000000000000000E+000 -0.707106837626907 0.707106837626907 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000005321248 R2_o= (6.123233995736766E-017,1.00000000000000) (0.000000000000000E+000,0.000000000000000E+000) (0.000000000000000E+000,0.000000000000000E+000) (6.123233995736766E-017,-1.00000000000000) Rtmp= (6.123233995736766E-017,1.00000000000000) (0.000000000000000E+000,0.000000000000000E+000) (0.000000000000000E+000,0.000000000000000E+000) (6.123233995736766E-017,-1.00000000000000) Rspin for iorb= 2 angles= 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3.14159265358979 Rspin= 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 Calculation for atom 1 which has iucase= 1 ATOMIC PARAMETERS FOR Fe ENERGY PARAMETERS ARE 0.30 0.30 0.46 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.484265E+00 0.100919E+00 0.121638E+00 0.333159E+00 1 0.574792E+00 0.136509E+00 -0.894119E-01 -0.323288E+00 2 0.158217E+00 -0.135990E+00 -0.640856E+00 -0.546652E+00 3 0.751614E+00 0.781468E+00 -0.589586E-01 -0.292285E+00 LO COEFFICIENT: l,A,B,C 0 0.86659 3.45007 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.79146 5.08795 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07237 0.00000 0.99205 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97458 0.24061 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 2.092110115845447E-002 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 7.382545348772669E-002 2 2 1 1 1.443157224997778E-002 2 3 1 1 -5.175247534188298E-002 3 1 1 1 7.382545348772669E-002 3 2 1 1 -5.175247534188298E-002 3 3 1 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 0.866952987844445 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 4.375733565129760E-003 Saving potential parameters for atom 1 into 1 ATOM= 2 left out ATOMIC PARAMETERS FOR As ENERGY PARAMETERS ARE -0.82 0.30 -1.98 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.524164E+00 0.103228E+00 0.150158E+00 0.390935E+00 1 0.536230E+00 -0.174765E+00 -0.134680E+00 -0.367175E+00 2 0.614950E-01 -0.101615E+00 -0.121459E+01 -0.157853E+01 3 0.869951E+00 0.927370E+00 -0.606018E-01 -0.317969E+00 LO COEFFICIENT: l,A,B,C 0 0.88073 3.07441 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 1.57841 0.00000 -2.49793 0.00000 LO COEFFICIENT: l,A,B,C 1 0.87811 3.49620 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99770 0.05051 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97998 0.00000 0.08318 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.980409141946386 2 2 1 1 2.373187449899355E-002 2 3 1 1 3.032073200857481E-002 3 1 1 1 0.980409141946386 3 2 1 1 3.032073200857481E-002 3 3 1 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.185625683351151 2 2 1 1 1.872830349961692E-002 2 3 1 1 -2.436288192999694E-002 3 1 1 1 -0.185625683351151 3 2 1 1 -2.436288192999694E-002 3 3 1 1 0.888907398287496 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.200742303973609 2 2 1 1 1.79995706481322 2 3 1 1 1.30012213025934 3 1 1 1 0.200742303973609 3 2 1 1 1.30012213025934 3 3 1 1 1.00000000000000 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 3.356163811497844E-003 ATOM= 3 left out ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.75 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.223759E+00 0.269921E+00 0.424882E+00 0.510579E+00 1 0.288507E+00 -0.240328E+00 -0.400252E+00 -0.460138E+00 2 0.811746E+00 0.611812E+00 -0.761048E-01 -0.339386E+00 3 0.960165E+00 0.125556E+01 -0.484045E-01 -0.301722E+00 LO COEFFICIENT: l,A,B,C 0 0.96978 0.51072 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.54678 0.00000 0.49342 0.00000 LO COEFFICIENT: l,A,B,C 1 0.94589 0.68181 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 0.999999999999999 1 3 1 1 0.848028596979054 2 2 1 1 0.228181195327274 2 3 1 1 0.252746386267580 3 1 1 1 0.848028596979054 3 2 1 1 0.252746386267580 3 3 1 1 0.999999999999999 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.775525156107801 2 2 1 1 0.226497332401704 2 3 1 1 -0.165839079768351 3 1 1 1 -0.775525156107801 3 2 1 1 -0.165839079768351 3 3 1 1 0.872425665117341 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.849116242446651 2 2 1 1 5.540384164713805E-003 2 3 1 1 1.468376013349081E-002 3 1 1 1 -0.849116242446651 3 2 1 1 1.468376013349081E-002 3 3 1 1 0.980113312438408 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 1.759369790620247E-003 ATOM= 4 left out ATOMIC PARAMETERS FOR La ENERGY PARAMETERS ARE -1.74 -0.39 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.204912E+00 -0.310227E+00 -0.289188E+00 -0.438384E+00 1 -0.246875E+00 0.383607E+00 0.231334E+00 0.367867E+00 2 0.513676E+00 -0.874698E-02 -0.121920E+00 -0.347486E+00 3 0.415699E+00 0.153165E+00 -0.384150E+00 -0.573532E+00 LO COEFFICIENT: l,A,B,C 0 0.97138 0.68830 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.69395 0.00000 0.37947 0.00000 LO COEFFICIENT: l,A,B,C 1 0.95941 1.02386 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.43718 0.00000 -1.42389 0.00000 LO COEFFICIENT: l,A,B,C 2 0.85874 3.61808 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.710973420213751 2 2 1 1 0.119089110726687 2 3 1 1 0.241582957227506 3 1 1 1 0.710973420213751 3 2 1 1 0.241582957227506 3 3 1 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.978803764502239 2 2 1 1 7.587780816855287E-002 2 3 1 1 5.639105240808796E-002 3 1 1 1 0.978803764502239 3 2 1 1 5.639105240808796E-002 3 3 1 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.973522422868809 2 2 1 1 2.005706392370774E-002 2 3 1 1 3.087042148707622E-002 3 1 1 1 -0.973522422868809 3 2 1 1 3.087042148707622E-002 3 3 1 1 1.11472358913942 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 0.318733492938371 pr_proc= 3 tot-k= 3 ------------------------------------------------------------------------------ ----------------- SELF ENERGY AND ITS STRUCTURE ------------------------------ pr_proc= 3 tot-k= 3 =====>>> CPU TIME SUMMARY TOTAL : 3.6