Running DMFT2 in single processor mode Modus: FERMI no read error RECPR LIST: NOFI -------------------------------------------------- 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 TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 8 8 8 132 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 132 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = -1 -1 -1 1.3361 8 KVEC( 3) = 0 0 -2 1.5428 6 KVEC( 4) = 0 -2 -2 2.1819 12 KVEC( 5) = -1 -1 -3 2.5585 24 KVEC( 6) = -2 -2 -2 2.6723 8 KVEC( 7) = 0 0 -4 3.0857 6 KVEC( 8) = -1 -3 -3 3.3625 24 KVEC( 9) = 0 -2 -4 3.4499 24 KVEC( 10) = -2 -2 -4 3.7792 24 KVEC( 11) = -3 -3 -3 4.0084 8 KVEC( 12) = -1 -1 -5 4.0084 24 KVEC( 13) = 0 -4 -4 4.3638 12 KVEC( 14) = -1 -3 -5 4.5638 48 KVEC( 15) = -2 -4 -4 4.6285 24 KVEC( 16) = 0 0 -6 4.6285 6 KVEC( 17) = 0 -2 -6 4.8789 24 KVEC( 18) = -3 -3 -5 5.0585 24 KVEC( 19) = -2 -2 -6 5.1170 24 KVEC( 20) = -4 -4 -4 5.3445 8 KVEC( 21) = -1 -5 -5 5.5090 24 KVEC( 22) = -1 -1 -7 5.5090 24 KVEC( 23) = 0 -4 -6 5.5628 24 KVEC( 24) = -2 -4 -6 5.7728 48 KVEC( 25) = -3 -5 -5 5.9254 24 KVEC( 26) = -1 -3 -7 5.9254 48 KVEC( 27) = 0 0 -8 6.1713 6 KVEC( 28) = -3 -3 -7 6.3143 24 KVEC( 29) = -4 -4 -6 6.3613 24 KVEC( 30) = 0 -2 -8 6.3613 24 KVEC( 31) = 0 -6 -6 6.5457 12 KVEC( 32) = -2 -2 -8 6.5457 24 KVEC( 33) = -1 -5 -7 6.6807 48 KVEC( 34) = -5 -5 -5 6.6807 8 KVEC( 35) = -2 -6 -6 6.7251 24 KVEC( 36) = 0 -4 -8 6.8998 24 KVEC( 37) = -3 -5 -7 7.0279 48 KVEC( 38) = -1 -1 -9 7.0279 24 KVEC( 39) = -2 -4 -8 7.0701 48 KVEC( 40) = -4 -6 -6 7.2365 24 KVEC( 41) = -1 -3 -9 7.3588 48 KVEC( 42) = -4 -4 -8 7.5583 24 KVEC( 43) = -1 -7 -7 7.6755 24 KVEC( 44) = -5 -5 -7 7.6755 24 KVEC( 45) = -3 -3 -9 7.6755 24 KVEC( 46) = 0 -6 -8 7.7142 24 KVEC( 47) = 0 0 -10 7.7142 6 KVEC( 48) = -2 -6 -8 7.8669 48 KVEC( 49) = 0 -2 -10 7.8669 24 KVEC( 50) = -3 -7 -7 7.9796 24 KVEC( 51) = -1 -5 -9 7.9796 48 KVEC( 52) = -6 -6 -6 8.0168 8 KVEC( 53) = -2 -2 -10 8.0168 24 KVEC( 54) = -3 -5 -9 8.2725 48 KVEC( 55) = -4 -6 -8 8.3084 48 KVEC( 56) = 0 -4 -10 8.3084 24 KVEC( 57) = -2 -4 -10 8.4504 48 KVEC( 58) = -5 -7 -7 8.5554 24 KVEC( 59) = -1 -1 -11 8.5554 24 KVEC( 60) = 0 -8 -8 8.7276 12 KVEC( 61) = -1 -7 -9 8.8293 48 KVEC( 62) = -5 -5 -9 8.8293 24 KVEC( 63) = -1 -3 -11 8.8293 48 KVEC( 64) = -2 -8 -8 8.8629 24 KVEC( 65) = -4 -4 -10 8.8629 24 KVEC( 66) = 0 -6 -10 8.9962 24 KVEC( 67) = -6 -6 -8 8.9962 24 KVEC( 68) = -3 -7 -9 9.0949 48 KVEC( 69) = -3 -3 -11 9.0949 24 KVEC( 70) = -2 -6 -10 9.1275 48 KVEC( 71) = -4 -8 -8 9.2570 24 KVEC( 72) = 0 0 -12 9.2570 6 KVEC( 73) = -1 -5 -11 9.3529 48 KVEC( 74) = -7 -7 -7 9.3529 8 KVEC( 75) = 0 -2 -12 9.3847 24 KVEC( 76) = -4 -6 -10 9.5107 48 KVEC( 77) = -2 -2 -12 9.5107 24 KVEC( 78) = -5 -7 -9 9.6041 48 KVEC( 79) = -3 -5 -11 9.6041 48 KVEC( 80) = 0 -4 -12 9.7577 24 KVEC( 81) = 9 -1 -9 9.8488 24 KVEC( 82) = -6 -8 -8 9.8789 24 KVEC( 83) = -2 -4 -12 9.8789 48 KVEC( 84) = 8 0 -10 9.8789 24 KVEC( 85) = 8 -2 -10 9.9987 48 KVEC( 86) = -5 -5 -11 10.0876 24 KVEC( 87) = -1 -1 -13 10.0876 24 KVEC( 88) = 7 -1 -11 10.0876 48 KVEC( 89) = 9 -3 -9 10.0876 24 KVEC( 90) = -6 -6 -10 10.1170 24 KVEC( 91) = -4 -4 -12 10.2340 24 KVEC( 92) = -7 -7 -9 10.3208 24 KVEC( 93) = -1 -3 -13 10.3208 48 KVEC( 94) = 7 -3 -11 10.3208 48 KVEC( 95) = 8 -4 -10 10.3496 48 KVEC( 96) = 6 0 -12 10.3496 24 KVEC( 97) = 6 -2 -12 10.4640 48 KVEC( 98) = -3 -3 -13 10.5490 24 KVEC( 99) = 9 -5 -9 10.5490 24 KVEC( 100) = -8 -8 -8 10.6891 8 KVEC( 101) = 7 -5 -11 10.7722 48 KVEC( 102) = 5 -1 -13 10.7722 48 KVEC( 103) = 6 -4 -12 10.7998 48 KVEC( 104) = 0 0 -14 10.7998 6 KVEC( 105) = 0 -2 -14 10.9095 24 KVEC( 106) = 8 -6 -10 10.9095 48 KVEC( 107) = 10 0 -10 10.9095 12 KVEC( 108) = 5 -3 -13 10.9910 48 KVEC( 109) = 9 -1 -11 10.9910 48 KVEC( 110) = -2 -2 -14 11.0180 24 KVEC( 111) = 10 -2 -10 11.0180 24 KVEC( 112) = 8 0 -12 11.1255 24 KVEC( 113) = 9 -7 -9 11.2055 24 KVEC( 114) = 9 -3 -11 11.2055 48 KVEC( 115) = 4 0 -14 11.2320 24 KVEC( 116) = 8 -2 -12 11.2320 48 KVEC( 117) = 4 -2 -14 11.3375 48 KVEC( 118) = 10 -4 -10 11.3375 24 KVEC( 119) = 12 -6 -6 11.3375 24 KVEC( 120) = 7 -1 -13 11.4159 48 KVEC( 121) = 11 -7 -7 11.4159 24 KVEC( 122) = 13 -5 -5 11.4159 24 KVEC( 123) = 8 -4 -12 11.5455 48 KVEC( 124) = -1 -1 -15 11.6226 24 KVEC( 125) = 7 -3 -13 11.6226 48 KVEC( 126) = 9 -5 -11 11.6226 48 KVEC( 127) = 10 -8 -8 11.6481 24 KVEC( 128) = 4 4 -14 11.6481 24 KVEC( 129) = 6 0 -14 11.7499 24 KVEC( 130) = 3 -1 -15 11.8256 48 KVEC( 131) = 6 -2 -14 11.8507 48 KVEC( 132) = 10 -6 -10 11.8507 24 SIZE INCLUDING STAR MEMBERS = 3839 time in recpr: 2.000000000000000E-002 Energy window: -0.1470 < E < 1.176 Greens function calculation for 1 atoms --------- atom 1 ------------- l= 2 qsplit= 7 No 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 BZ-integration with TETRA-program. icor=: 0 Equal occupancy of degenerate states, tol=: 0.1E-05 call eord... call dos... ILOOP 1 ILOOP 2 FERMI ENERGY AT 0.460688049889756 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... k-pnt spin band energy old/new occ. 2 1 11 0.447500 0.007117/ 0.005264 2 1 11 0.447500 0.003411/ 0.005264 3 1 11 0.516079 0.000447/ 0.000225 3 1 11 0.516079 0.000003/ 0.000225 16 1 10 0.442854 0.006000/ 0.005580 16 1 10 0.442854 0.005159/ 0.005580 23 1 10 0.460097 0.006000/ 0.003229 23 1 10 0.460097 0.000458/ 0.003229 28 1 10 0.457280 0.006000/ 0.004274 28 1 10 0.457280 0.002549/ 0.004274 number of occupied bands: 12 highest energy: 0.521409391656370 Bandranges (emin - emax) and occupancy: band 1 -3.4461026671 -3.4417891487 0.200000D+01 band 2 -3.4444679587 -3.4417891487 0.200000D+01 band 3 -3.4434693065 -3.4417891487 0.200000D+01 band 4 -0.9161731763 -0.8180890777 0.200000D+01 band 5 -0.0423245064 0.3322731090 0.200000D+01 band 6 0.0934962723 0.3322731090 0.200000D+01 band 7 0.1391265364 0.3322731090 0.200000D+01 band 8 0.2858172103 0.4322555410 0.200000D+01 band 9 0.3639933579 0.4515131607 0.200000D+01 band 10 0.3639933579 0.4677864673 0.182326D+01 band 11 0.4002645374 0.6334675027 0.160094D+00 band 12 0.4002645374 0.6334675027 0.166467D-01 band 13 0.6025328753 1.1666294140 0.000000D+00 band 14 1.1916467346 1.6892458831 0.000000D+00 band 15 1.2507863950 1.8705151532 0.000000D+00 band 16 1.4888760175 1.8889059497 0.000000D+00 band 17 1.6735701127 1.9703020557 0.000000D+00 band 18 1.9649623182 1.9649623182 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: -9.232450641566491E-002 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.96069 wmist 19.9999999992645 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 -------------------------------------------------------------------- W A V E F U N C T I O N S AND C H A R G E S IN S P H E R E S -------------------------------------------------------------------- atom 1 ncomu 0 lmmax 5 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 atom 2 ncomu 0 lmmax 5 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 NOT EQUIV ATOM Fe1 LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.000 0.000 0.000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 ATOMIC PARAMETERS FOR Fe1 ENERGY PARAMETERS ARE 0.30 0.30 0.37 0.30 0.30 0.30 0.30 ENERGY PARAMETERS ARE 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.600004E+00 0.858324E-01 0.102068E+00 0.345956E+00 0.109029E-01 3 3 3 0 -0.600004E+00 0.858324E-01 0.102068E+00 0.345956E+00 0.109029E-01 3 3 3 1 0.683493E+00 0.228464E+00 -0.701775E-01 -0.339987E+00 0.124471E-01 2 2 2 1 0.683493E+00 0.228464E+00 -0.701775E-01 -0.339987E+00 0.124471E-01 2 2 2 2 0.196714E+00 -0.199663E+00 -0.543244E+00 -0.548541E+00 0.440001E+00 0 0 0 2 0.196714E+00 -0.199663E+00 -0.543244E+00 -0.548541E+00 0.440001E+00 0 0 0 3 0.871252E+00 0.969052E+00 -0.587725E-01 -0.313672E+00 0.320504E-02 0 0 0 3 0.871252E+00 0.969052E+00 -0.587725E-01 -0.313672E+00 0.320504E-02 0 0 0 4 0.100506E+01 0.167231E+01 -0.392013E-01 -0.280466E+00 0.112468E-02 0 0 0 4 0.100506E+01 0.167231E+01 -0.392013E-01 -0.280466E+00 0.112468E-02 0 0 0 5 0.111130E+01 0.241480E+01 -0.296194E-01 -0.259017E+00 0.546225E-03 0 0 0 5 0.111130E+01 0.241480E+01 -0.296194E-01 -0.259017E+00 0.546225E-03 0 0 0 6 0.120430E+01 0.320991E+01 -0.236640E-01 -0.242690E+00 0.306183E-03 0 0 0 6 0.120430E+01 0.320991E+01 -0.236640E-01 -0.242690E+00 0.306183E-03 0 0 0 7 0.128879E+01 0.405876E+01 -0.195638E-01 -0.229446E+00 0.187307E-03 0 0 0 7 0.128879E+01 0.405876E+01 -0.195638E-01 -0.229446E+00 0.187307E-03 0 0 0 8 0.136708E+01 0.495999E+01 -0.165657E-01 -0.218317E+00 0.121806E-03 0 0 0 8 0.136708E+01 0.495999E+01 -0.165657E-01 -0.218317E+00 0.121806E-03 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.85226 5.00997 0.00000 1 -0.775440E-01 0.125501E+00 0 1 0 LO COEFFICIENT: l,A,B,C 1 0.67718 6.59535 0.00000 LO COEFFICIENT: l,A,B,C 1 0.11116 0.00000 0.97977 LO COEFFICIENT: l,A,B,C 2 0.97234 0.35209 0.00000 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 NOT EQUIV ATOM O 1 LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.500 0.500 0.500 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 ATOMIC PARAMETERS FOR O 1 ENERGY PARAMETERS ARE -0.83 0.30 0.30 0.30 0.30 0.30 0.30 ENERGY PARAMETERS ARE 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.281157E+00 0.381506E+00 0.360026E+00 0.496716E+00 0.121667E+00 1 1 1 0 -0.281157E+00 0.381506E+00 0.360026E+00 0.496716E+00 0.121667E+00 1 1 1 1 0.314331E+00 -0.357545E+00 -0.368899E+00 -0.461706E+00 0.142380E+00 0 0 0 1 0.314331E+00 -0.357545E+00 -0.368899E+00 -0.461706E+00 0.142380E+00 0 0 0 2 0.921757E+00 0.717288E+00 -0.751371E-01 -0.358995E+00 0.409099E-02 0 0 0 2 0.921757E+00 0.717288E+00 -0.751371E-01 -0.358995E+00 0.409099E-02 0 0 0 3 0.109933E+01 0.154571E+01 -0.470457E-01 -0.318124E+00 0.125839E-02 0 0 0 3 0.109933E+01 0.154571E+01 -0.470457E-01 -0.318124E+00 0.125839E-02 0 0 0 4 0.123634E+01 0.244415E+01 -0.342674E-01 -0.291788E+00 0.561852E-03 0 0 0 4 0.123634E+01 0.244415E+01 -0.342674E-01 -0.291788E+00 0.561852E-03 0 0 0 5 0.135498E+01 0.342669E+01 -0.266790E-01 -0.271889E+00 0.296236E-03 0 0 0 5 0.135498E+01 0.342669E+01 -0.266790E-01 -0.271889E+00 0.296236E-03 0 0 0 6 0.146208E+01 0.449176E+01 -0.216247E-01 -0.255871E+00 0.172783E-03 0 0 0 6 0.146208E+01 0.449176E+01 -0.216247E-01 -0.255871E+00 0.172783E-03 0 0 0 7 0.156085E+01 0.563544E+01 -0.180241E-01 -0.242515E+00 0.108110E-03 0 0 0 7 0.156085E+01 0.563544E+01 -0.180241E-01 -0.242515E+00 0.108110E-03 0 0 0 8 0.165314E+01 0.685365E+01 -0.153392E-01 -0.231115E+00 0.713005E-04 0 0 0 8 0.165314E+01 0.685365E+01 -0.153392E-01 -0.231115E+00 0.713005E-04 0 0 0 0 0.160974E+00 0.787584E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96484 0.75348 0.00000 LO COEFFICIENT: l,A,B,C 0 0.37249 0.00000 0.65060 LO COEFFICIENT: l,A,B,C 1 0.95200 0.81118 0.00000 pr_proc= 47 tot-k= 47 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.62525 max k indices: 4 4 4 n,iff1,iff2,iff3 113 24 24 24 pr_proc= 47 tot-k= 47 0 TOTAL CHARGE INSIDE SPHERE 1: 12.176208 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1991 6.1853 5.7538 0.0306 0.0000 0.0000 0.0000 2.0588 3.6951 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0220 -0.8628 5.9968 -3.4319 0.0285 -0.8278 0.0037 -0.8359 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1771 0.1286 0.1885 0.1453 5.7253 0.4393 0.0269 0.1890 0 TOTAL CHARGE INSIDE SPHERE 2: 6.030094 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7612 4.2209 0.0364 0.0085 0.0000 0.0000 0.0000 0.0170 0.0194 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7048 -0.8385 0.0029 -2.3048 0.0011 -3.0813 0.0005 -3.2539 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0563 0.3214 4.2180 0.1498 0.0353 0.3941 0.0081 0.4259 atpar (cpu,wall): 0.0 0.0 readvec (cpu,wall): 0.0 0.0 readvec, read only (cpu,wall): 0.0 0.0 blocked loop (cpu): 0.1 0.1 reduced (cpu): 0.1 0.0 ilm-tot loop (cpu): 0.7 0.8 ilm-1 loop (cpu): 0.1 ilm-2 loop (cpu): 0.5 ilm-3 loop (cpu): 0.1 write-clm (cpu,wall): 0.0 0.0 write-scf (cpu,wall): 0.0 0.0 write-efg (cpu,wakk): 0.0 0.0 write (cpu,wall): 0.0 0.0 dmft renorm-overlap(cpu,wall): 0.0 0.0 dmft chemical pot (cpu,wall): 0.8 1.5 dmft transformation(cpu,wall): 0.0 0.0 dmft exact-diag (cpu,wall): 1.7 1.7 interstitial charge(cpu,wall): 0.5 0.5 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.007075 SUM OF EIGENVALUES: -18.724818 132 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 5 5 5 =====>>> CPU TIME SUMMARY TOTAL : 3.2 ... 100. PERCENT PART FERMI : 0.0 ... 1. PERCENT PART CLM : 3.2 ... 99. PERCENT PART FOURIR : 0.0 ... 0. PERCENT =====>>> WALL TIME SUMMARY TOTAL : ******** ... 100. PERCENT PART FERMI : 0.0 ... 0. PERCENT PART CLM : ******** ... 100. PERCENT PART FOURIR : 0.0 ... 0. PERCENT