solver = 'CTQMC' # impurity solver DCs = 'fixn' # double counting scheme max_dmft_iterations = 1 # number of iteration of the dmft-loop only max_lda_iterations = 10 # number of iteration of the LDA-loop only finish = 30 # number of iterations of full charge loop (1 = no charge self-consistency) wbroad = 0.03 # broadening of sigma on the imaginary axis kbroad = 0.15 # broadening of sigma on the imaginary axis ntail = 500 # on imaginary axis, number of points in the tail of the logarithmic mesh cc = 2e-4 # the charge density precision to stop the LDA+DMFT run ec = 2e-4 # the energy precision to stop the LDA+DMFT run recomputeEF = 1 # Recompute EF in dmft2 step. If recomputeEF = 2, it tries to find an insulating gap. UpdateAtom = 0 # Impurity problem number 0 iparams0={"exe" : ["ctqmc" , "# Name of the executable"], "U" : [4.0 , "# Coulomb repulsion (F0)"], "J" : [0.7 , "# Coulomb repulsion (F0)"], "nf0" : [2 , "# Double counting parameter"], "nc" : [[0,1,2,3,4] , "# Impurity occupancies"], "beta" : [50 , "# Inverse temperature"], "Nmax" : [1000 , "# Maximum perturbation order allowed"], "atom_Nmax" : [50 , "# Maximum perturbation order allowed"], "M" : [20e6 , "# Total number of Monte Carlo steps"], "Ncout" : [1000000 , "# How often to print out info"], "Naver" : [100000000 , "# How often to print out debug info"], "nom" : [50 , "# Number of Matsubara frequency points sampled"], "aom" : [3 , "# Number of frequency points used to determin the value of sigma at nom"], "sderiv" : [0.02 , "# Maximum derivative mismatch accepted for tail concatenation"], "Ntau" : [1000 , "# Number of imaginary time points (only for debugging)"], "SampleGtau" : [3000 , "# How often to update G(tau)"], "GlobalFlip" : [1000000 , "# How often to try a global flip"], "tsample" : [15 , "# How often to record measurements"], "warmup" : [2e6 , "# Warmup number of QMC steps"], "CleanUpdate" : [10000000 , "# How often to make clean update"], "minM" : [1e-10 , "# The smallest allowed value for the atomic trace"], "minD" : [1e-10 , "# The smallest allowed value for the determinant"], "PChangeOrder" : [0.9 , "# Ratio between trial steps: add-remove-a-kink / move-a-kink"], "CoulombF" : ["'Ising'" , "# Georges = rough run"], "OCA_G" : [False , "# Don't compute OCA diagrams for speed"], }