mpi.(root,size) = 0 1 Project name is cm Running ---- LDA ----- -------------------------------------------------------------------------------- INIT: Constructor Reading output/akw/ham.dat Reading output/akw/olp.dat mu from scs file is 6.45686236984 Dimensions: Size of the Ham matrix : 32 Number of irreducible k-points : 774 Number of spins : 2 Maximum angular momentum in base: 3 Number of orbits (norb) : 16 Number of orbits (norbs) : 2 project name found : output/akw/cm Chemical potential is : 6.456862 -------------------------------------------------------------------------------- READ_IDX: Dimensions Reading output/akw/idx.dat Number of atoms in unit cel : 1 Number of different atoms : 1 Large dimension lndim : 32 Mmaximum L(isort=0): base=3, psi_k=3 and potential=0 Nuclear charge: total=96.000000, valence=10.000000, semicore=8.000000, core=78.000000 -------------------------------------------------------------------------------- READ_HAM: Hamiltonian and Overlap Reading hamf from output/akw/ham.dat Assuming Hamiltonian is in Rydberg->Changing to electron volts Reading olap from output/akw/olp.dat -------------------------------------------------------------------------------- INI_GRP: Group operationsReading grp file from output/akw/grp.dat Reading Wigner matrices from file output/akw/wig.dat Reduced number of group operations (wig,out)=(48,8) Number of group operations : 8 Number of atoms in unit cell (wig,out) : (1,1) Number of angular momenta (wig,out) : (4,3) * Adding rotation from (l,m,s) base to relativistic (l,j,mj) base -------------------------------------------------------------------------------- CMP_TRANSFORMATION: Computes DMFT base Fort-get_overlap: Minimization for overlap coefficients gives the following results l=0 sort=1 spin=1 h= 1.4784 j= 10.7228 difference: 0.0072 minimized : 2.1857 15.8529 15.8529 114.9781 original : 2.2687 15.8414 15.8414 114.9797 l=0 sort=1 spin=2 h= 1.4784 j= 10.7228 difference: 0.0072 minimized : 2.1857 15.8529 15.8529 114.9781 original : 2.2687 15.8414 15.8414 114.9797 l=1 sort=1 spin=1 h= 2.9927 j= 2.7216 difference: 0.2071 minimized : 8.9562 8.1450 8.1450 7.4073 original : 9.1622 7.9185 7.9185 7.6563 l=1 sort=1 spin=2 h= 2.9927 j= 2.7216 difference: 0.2071 minimized : 8.9562 8.1450 8.1450 7.4073 original : 9.1622 7.9185 7.9185 7.6563 l=2 sort=1 spin=1 h= 5.9452 j= 1.1910 difference: 0.6149 minimized : 35.3456 7.0811 7.0811 1.4186 original : 35.3759 6.9300 6.9300 2.1725 l=2 sort=1 spin=2 h= 5.9452 j= 1.1910 difference: 0.6149 minimized : 35.3456 7.0811 7.0811 1.4186 original : 35.3759 6.9300 6.9300 2.1725 l=3 sort=1 spin=1 h= 29.8523 j= -1.4009 difference: 1.4405 minimized : 891.1598 -41.8188 -41.8188 1.9624 original : 891.1624 -41.7626 -41.7626 3.1600 l=3 sort=1 spin=2 h= 29.8523 j= -1.4009 difference: 1.4405 minimized : 891.1597 -41.8188 -41.8188 1.9624 original : 891.1624 -41.7626 -41.7626 3.1600 Dioloc was successfully read! dia_cols [0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1] Impw = {0: [18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]} Was reading self-energy sig.inp.0.19 corr = [18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31] 0 -3.0 1 -2.98828125 2 -2.9765625 3 -2.96484375 4 -2.953125 5 -2.94140625 6 -2.9296875 7 -2.91796875 8 -2.90625 9 -2.89453125 10 -2.8828125 11 -2.87109375 12 -2.859375 13 -2.84765625 14 -2.8359375 15 -2.82421875 16 -2.8125 17 -2.80078125 18 -2.7890625 19 -2.77734375 20 -2.765625 21 -2.75390625 22 -2.7421875 23 -2.73046875 24 -2.71875 25 -2.70703125 26 -2.6953125 27 -2.68359375 28 -2.671875 29 -2.66015625 30 -2.6484375 31 -2.63671875 32 -2.625 33 -2.61328125 34 -2.6015625 35 -2.58984375 36 -2.578125 37 -2.56640625 38 -2.5546875 39 -2.54296875 40 -2.53125 41 -2.51953125 42 -2.5078125 43 -2.49609375 44 -2.484375 45 -2.47265625 46 -2.4609375 47 -2.44921875 48 -2.4375 49 -2.42578125 50 -2.4140625 51 -2.40234375 52 -2.390625 53 -2.37890625 54 -2.3671875 55 -2.35546875 56 -2.34375 57 -2.33203125 58 -2.3203125 59 -2.30859375 60 -2.296875 61 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