use_tetra = False mix_ham = 1.0 LowerBound = -30.0 admix0 = 0.3 scratch = False mix_mu = 0.3 admix_mag = 1.0 orthog = False f_sparams = sparams.dat DoubleCounting = impurity runIMP = True max_iterations = 1000 Nom = 200 admix_rho = 1.0 runLDA = True DCs = fixn cut_ab = [-100.0, 100.0] start = 0 om_ab = [-10, 10] admix_frozen = 1.0 iparams1 = {'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': [8.0, '#How far from zero to search fro Lorentz'], 'nc': [[5, 6, 7, 8], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.7000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[6], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 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': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.10000000000000001, '#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': [10, '#A mode to determin lambda0'], 'max_steps': [100, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} 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, '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 = 10 finish = 1 f_params = params.dat gammag = [0.01, 0.01] base = DMFTbase U = 0.0 T = 0.03 admixDM = 0.5 iparams0 = {'lorentz': [0, '#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': [[3, 4, 5, 6, 7], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 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': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '#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': [-1, '#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 = 15 solver = OCA admix_large = 0.3 tetrahedronOm = 1000 broyden = True recompute_mu = True max_metropolis_steps = 50000 cix = {1: 3, 2: 3} com = 0 gamma = [0.01, 0.01] sdmu = 0.1 #. # mu Eimp Edc nf 0. 0 8.692478 -19.880299 19.226000 5.096256 5.974854 0. 1 8.664648 -20.112170 19.226000 5.178483 5.976639 0. 2 8.656880 -20.104388 19.226000 5.179706 5.977398 0. 3 8.650668 -20.098177 19.226000 5.176241 5.977056 0. 4 8.646800 -20.094309 19.226000 5.174273 5.976745 0. 5 8.643937 -20.091446 19.226000 5.172678 5.976519 0. 6 8.641477 -20.088987 19.226000 5.171601 5.976311 0. 7 8.639193 -20.086703 19.226000 5.170587 5.976125 0. 8 8.637041 -20.084551 19.226000 5.169702 5.975959 0. 9 8.634994 -20.082504 19.226000 5.168848 5.975812