use_tetra = False mix_ham = 1.0 LowerBound = -30.0 admix0 = 0.3 scratch = False mix_mu = 1.0 admix_mag = 1.0 orthog = True symmetrizeQ = False f_sparams = sparams.dat DoubleCounting = impurity runIMP = True max_iterations = 1000 Nom = 200 admix_rho = 1.0 runLDA = True DCs = fixn cut_ab = [-1000.0, 1000.0] start = 0 om_ab = [-10, 10] 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, 'orthog': False, 'symmetrizeQ': True, 'DoubleCounting': '"impurity"', 'runIMP': True, 'max_iterations': 1000, 'Nom': 200, 'admix_rho': 1.0, 'runLDA': True, 'cut_ab': [-100, 100], 'start': 0, 'recompute_mu': True, 'admix_frozen': 1.0, 'gbroad': 0.01, 'UpdateAtom': False, 'Niter': 1, 'finish': 100, 'gammag': [0.0, 0.0], 'base': '"DMFTbase"', 'U': 0.0, 'T': 0.029999999999999999, 'a': 0.0, 'inpdir': '.', 'restBrdn': 15, 'solver': 'OCA', 'com': 0, 'tetrahedronOm': 1000, 'sdmu': 0.10000000000000001, 'broyden': True, 'om_ab': [-10, 10], '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 = 20 finish = 1 f_params = params.dat gammag = [0.01, 0.01] 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'], 'mOCA': [0.5, '# The smallest matix element for OCA diagramms'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [0.90000000000000002, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'para': [0, '# Non paramagnetic mode'], 'epsilon': [[[-10, -2.0], [2.0, 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': [1.0, '# A parameter to determin lambda0'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'T': [0.0001, '# Temperature'], 'alpha': [0.5, '# Mixing for bath spectral function'], 'exe': ['nca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [30, '# Maximum number of impurity steps'], 'kOCA': [[1, 4], '# Pseudoparticles which can play the role of pseudo-fermion'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']} a = 0.0 inpdir = . restBrdn = 15 solver = OCA admix_large = 0.3 tetrahedronOm = -1 broyden = True recompute_mu = True max_metropolis_steps = 50000 cix = {(1, 2): {3: (1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14)}} com = 0 gamma = [0.01, 0.01] sdmu = 0.1 #. # mu Eimp Edc nf 0. 0 7.788202 -1.895056 2.034000 1.039576 0. 1 7.788224 -1.895078 2.034000 1.039513 0. 2 7.788703 -1.895558 2.034000 1.039524 0. 3 7.789501 -1.896356 2.034000 1.039606 0. 4 7.789305 -1.896159 2.034000 1.039598 0. 5 7.789285 -1.896139 2.034000 1.039588 0. 6 7.789286 -1.896141 2.034000 1.039581 0. 7 7.789287 -1.896142 2.034000 1.039577 0. 8 7.789290 -1.896144 2.034000 1.039577 0. 9 7.789294 -1.896148 2.034000 1.039577 0. 10 7.789297 -1.896151 2.034000 1.039579 0. 11 7.789297 -1.896151 2.034000 1.039580 0. 12 7.789295 -1.896149 2.034000 1.039580 0. 13 7.789295 -1.896149 2.034000 1.039579 0. 14 7.789295 -1.896149 2.034000 1.039579 0. 15 7.789295 -1.896149 2.034000 1.039579 0. 16 7.789295 -1.896149 2.034000 1.039579 0. 17 7.789295 -1.896149 2.034000 1.039579 0. 18 7.789295 -1.896149 2.034000 1.039579 0. 19 7.789295 -1.896149 2.034000 1.039579