solver = 'CTQMC' # impurity solver DCs = 'nominal' # double counting scheme max_dmft_iterations=1 # how many DMFT iterations inside the LDA+DMFT loop max_lda_iterations=10 # how many LDA iterations inside the LDA+DMFT loop finish=50 # how many charge self-consistent iterations mix_delta=1.0 ntail=300 cc=5e-4 # charge convergence ec=5e-4 # energy convergence recomputeEF = 0 # Impurity problem number 0 iparams0={"exe" : ["ctqmc" , "# Name of the executable"], "U" : [4.5 , "# Coulomb repulsion (F0)"], "J" : [0.8 , "# Hunds"], "beta" : [50. , "# Inverse temperature"], "svd_lmax" : [25 , "# We will use SVD basis to expand G, with this cutoff"], "M" : [20e6 , "# Total number of Monte Carlo steps"], "mode" : ["SH" , "# We will use self-energy sampling, and Hubbard I tail"], "nom" : [150 , "# Number of Matsubara frequency points sampled"], "tsample" : [200 , "# How often to record measurements"], "GlobalFlip" : [1e5 , "# Global flip shold be tried"], "warmup" : [5e5 , "# Warmup number of QMC steps"], "nf0" : [5.0 , "# Double counting parameter"], }