wbroad=0.01 # Broadening of the hybridization function UpdateAtom=0 # Does the impurity cix file needs to be recomputed at each step DCs='fixn' # Double counting scheme. solver = 'OCA' finish=30 # how many charge self-consistent iterations max_dmft_iterations=1 # how many DMFT iterations inside charge loop max_lda_iterations=1 runIMP = True recompute_mu = False recomputeEF = 0 # Impurity problem number 0 iparams0={"exe" : ["nca" , "# Name of the executable"], "U" : [7.5 , "# Coulomb repulsion (F0)"], "J" : [0.60 , "# J"], "T" : [0.01 , "# Temperature"], "nf0" : [6.0 , "# Double counting parameter"], "nc" : [[5, 6, 7, 8] , "# Impurity occupancies"], "Ncentral" : [[6] , "# Central occupancies for OCA diagrams evaluation"], "alpha" : [0.4 , "# Mixing for bath spectral function"], "max_steps" : [40 , "# Maximum number of impurity steps"], "max_diff" : [0.001 , "# Maximum difference between steps"], "followPeak" : [-1 , "# A mode to determin lambda0"], "Q" : [8.0 , "# A parameter to determin lambda0"], "StartLambda" : [-20.0 , "# Where to start looking for zero to determin lambda0"], "dLambda" : [0.1 , "# Step in searching for the lambda"], "EndLambda" : [1.0 , "# Where to stop searching for the lambda0"], "cutAc" : [[-10.0, 10.0] , "# Only window [La,Lb] of baths spectra is taken into account"], "Gh" : [2.0 , "# Parameter to improve the high frequency self-energy"], "epsilon" : [[[-15.0, -4.0], [4.0, 15.0]], "# Parameter to improve the high frequency self-energy"], "Th" : [2.0 , "# Parameter to improve the high frequency self-energy"], "lorentz" : [1 , "# Weather to subtract lorentz from diverging spectral functions and treat it analytically"], "SearchLorentz" : [5.0 , "# How far from zero to search fro Lorentz"], "LorentzMaxRatio" : [1.0 , "# How far from zero to search for Lorentz"], "FirstLorentz" : [0 , "# First pseudoparticle which could be augmented with lorentz"], "LastLorentz" : [10000 , "# Last pseudoparticle which could be augmented with lorentz"], "CmpDiff" : [-1 , "# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)"], "Ex" : [[1.,1.,1.,1.] , "# Energy window from ground state treated exactly"], "Ep" : [[5.,5.,5.,5.] , "# Energy window from ground state treated approximately"], }