solver = 'OCA' finish=30 # how many charge self-consistent iterations max_dmft_iterations=1 # how many DMFT iterations inside the LDA+DMFT loop max_lda_iterations=1 # how many LDA iterations inside the LDA+DMFT loop UpdateAtom=0 # Does the impurity cix file needs to be recomputed at each step DCs='fixn' # Double counting scheme. mix_delta=1.0 # Mixing of hybridization function wbroad=0.01 # Broadening of the hybridization function # Impurity problem number 0 iparams0={"exe" : ["oca" , "# Name of the executable"], "U" : [5.5 , "# Coulomb repulsion (F0)"], "T" : [0.03 , "# Temperature"], "nf0" : [1.0 , "# Double counting parameter"], "nc" : [[0, 1, 2] , "# Impurity occupancies"], "Ncentral" : [[1] , "# 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" : [[-20.0, 20.0] , "# Only window [La,Lb] of baths spectra is taken into account"], "Gh" : [1.0 , "# Parameter to improve the high frequency self-energy"], "epsilon" : [[[-10.0, -3.5], [3.5, 10.0]], "# Parameter to improve the high frequency self-energy"], "Th" : [0.5 , "# Parameter to improve the high frequency self-energy"], "lorentz" : [1 , "# Weather to subtract lorentz from diverging spectral functions and treat it analytically"], "SearchLorentz" : [2.5 , "# 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)"], }