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 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': [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_fields1.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']} 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 = 30 finish = 1 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_fields0.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 = {10: 3, 20: 3, 15: 3} com = 0 gamma = [0.001, 0.001] sdmu = 0.1 #. # mu Eimp Edc nf 0. 0 5.802645 -4.632687 4.637206 2.030623 2.058347 0. 1 5.804645 -4.634718 4.637206 2.031786 2.043736 0. 2 5.804416 -4.634499 4.637206 2.032268 2.057730 0. 3 5.805135 -4.635231 4.637206 2.035035 2.047178 0. 4 5.805422 -4.635524 4.637206 2.031610 2.055190 0. 5 5.805385 -4.635487 4.637206 2.033041 2.048449 0. 6 5.804381 -4.634485 4.637206 2.029943 2.056549 0. 7 5.803889 -4.633992 4.637206 2.030899 2.051330 0. 8 5.804871 -4.634975 4.637206 2.028535 2.052341 0. 9 5.804535 -4.634636 4.637206 2.031747 2.049886 0. 10 5.803531 -4.633634 4.637206 2.030098 2.056616 0. 11 5.804797 -4.634900 4.637206 2.030970 2.050371 0. 12 5.804864 -4.634967 4.637206 2.030552 2.051033 0. 13 5.804087 -4.634189 4.637206 2.030561 2.053135 0. 14 5.804522 -4.634624 4.637206 2.029329 2.053049 0. 15 5.804655 -4.634757 4.637206 2.031773 2.050214 0. 16 5.804345 -4.634447 4.637206 2.029472 2.054342 0. 17 5.805022 -4.635124 4.637206 2.032727 2.048430 0. 18 5.804984 -4.635087 4.637206 2.031060 2.055371 0. 19 5.804750 -4.634853 4.637206 2.029726 2.050091 0. 20 5.804789 -4.634891 4.637206 2.031485 2.053692 0. 21 5.804880 -4.634982 4.637206 2.032142 2.052596 0. 22 5.804979 -4.635082 4.637206 2.030449 2.051922 0. 23 5.804309 -4.634411 4.637206 2.030049 2.051093 0. 24 5.804701 -4.634803 4.637206 2.015304 2.033078 0. 25 5.803773 -4.633869 4.637206 2.011030 2.037904 0. 26 5.802809 -4.632899 4.637206 2.007896 2.038656 0. 27 5.803068 -4.633158 4.637206 2.008751 2.034103 0. 28 5.800927 -4.631014 4.637206 2.007137 2.035048 0. 29 5.801611 -4.631698 4.637206 2.008682 2.035859