use_tetra = False mix_ham = 1.0 LowerBound = -20.0 admix0 = 0.3 scratch = False DCs = fixn mix_mu = 1.0 admix_mag = 1.0 orthog = False symmetrizeQ = True f_sparams = sparams.dat DoubleCounting = impurity runIMP = True max_iterations = 1000 Nom = 200 admix_rho = 1.0 runLDA = True om_ab = [-10, 10] cut_ab = [-100.0, 100.0] start = 0 kbroad = 0.0 admix_frozen = 1.0 params = {'use_tetra': 1, 'mix_ham': 1.0, 'LowerBound': -20, 'admix0': 0.29999999999999999, 'scratch': False, 'mix_mu': 1.0, 'admix_mag': 1.0, 'recompute_mu': True, 'symmetrizeQ': True, 'DoubleCounting': '"impurity"', 'runIMP': True, 'max_iterations': 1000, 'Nom': 200, 'admix_rho': 1.0, 'runLDA': True, 'cut_ab': [-100, 100], 'start': 0, 'kbroad': 0.0, 'admix_frozen': 1.0, 'gbroad': 0.01, 'UpdateAtom': False, 'Niter': 1, 'finish': 100, 'cutE': False, 'gammag': [0.0, 0.0], 'base': '"DMFTbase"', 'U': 0.0, 'T': 0.029999999999999999, 'orthog': False, 'a': 0.0, 'inpdir': '.', 'restBrdn': 15, 'solver': 'OCA', 'com': 0, 'tetrahedronOm': 1000, 'sdmu': 0.10000000000000001, 'broyden': True, 'om_ab': [-10, 10], 'SwtchOffUpdateAtom': True, 'max_metropolis_steps': 0, 'cix': None, 'admix_large': 0.29999999999999999, 'gamma': [0.0, 0.0], 'admixDM': 0.5} fh_info = gbroad = 0.01 UpdateAtom = False Niter = 1 finish = 100 cutE = False f_params = params.dat gammag = [0.001, 0.001] base = DMFTbase U = 0.0 T = 0.03 admixDM = 0.5 iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'qatom': [1, '# Do the energies contain full atomic energy including spin-orbit or not.'], 'nf0': [1.71, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'external_exe': ['./crystal_fields.py', '#'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -4.0], [3.0, 10.0]], '# Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [10.0, '# A parameter to determin lambda0'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'T': [0.002, '# Temperature'], 'alpha': [0.5, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [6, '# A mode to determin lambda0'], 'max_steps': [30, '# Maximum number of impurity steps'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']} a = 0.0 inpdir = . restBrdn = 30 solver = OCA admix_large = 0.3 tetrahedronOm = 1000 broyden = True recompute_mu = True SwtchOffUpdateAtom = True max_metropolis_steps = 50000 cix = {1: 3} com = 0 gamma = [0.001, 0.001] sdmu = 0.1 #. # mu Eimp Edc nf 0. 0 12.573476 -4.735854 4.637206 2.045664 19. 0 12.481866 -4.938697 4.637206 2.078160 20. 0 12.518691 -4.976094 4.637206 2.084003 21. 0 12.521893 -4.999499 4.637206 2.087059 22. 0 12.550713 -4.981492 4.637206 2.084068 23. 0 12.539811 -4.992337 4.637206 2.085612 24. 0 12.540628 -5.008140 4.637206 2.087845 25. 0 12.556163 -5.003893 4.637206 2.086809 26. 0 12.552717 -5.014235 4.637206 2.088834 27. 0 12.549439 -5.028107 4.637206 2.090608 28. 0 12.550470 -5.026527 4.637206 2.090300 29. 0 12.549491 -5.025175 4.637206 2.090201 30. 0 12.548450 -5.027147 4.637206 2.090460 31. 0 12.547837 -5.029566 4.637206 2.090909 32. 0 12.474451 -5.213669 4.637206 2.113153 33. 0 12.540150 -5.174927 4.637206 2.108651 34. 0 12.489749 -5.238885 4.637206 2.115880 35. 0 12.511778 -5.244752 4.637206 2.116485 36. 0 12.512077 -5.237741 4.637206 2.115592 37. 0 12.509759 -5.242384 4.637206 2.116178 38. 0 12.510280 -5.241721 4.637206 2.116141 39. 0 12.508894 -5.247084 4.637206 2.116540 40. 0 12.506494 -5.242059 4.637206 2.115861 41. 0 12.510388 -5.245747 4.637206 2.116565