solver = 'CTQMC' wbroad= 0.005 kbroad= 0.1 mix_delta=1.0 ntail=200 finish=50 # 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 recomputeEF = 0 runIMP = True cc=5e-4 # charge convergence ec=5e-4 # energy convergence # Impurity problem number 0 iparams0={"exe" : ["ctqmc" , "# Name of the executable"], "U" : [4.5 , "# Coulomb repulsion (F0)"], "J" : [0.8 , "# Hunds"], "beta" : [100 , "# Inverse temperature"], "Nmax" : [2000 , "# Maximum perturbation order allowed"], "M" : [50e6 , "# Total number of Monte Carlo steps"], "Ncout" : [1000000 , "# How often to print out info"], "nf0" : [5.0 , "# Double counting parameter"], "nom" : [150 , "# Number of Matsubara frequency points sampled"], "nomD" : [150 , "# Number of Matsubara frequency points sampled"], "aom" : [5 , "# Number of frequency points used to determin the value of sigma at nom"], "sderiv" : [0.02 , "# Maximum derivative mismatch accepted for tail concatenation"], "tsample" : [15 , "# How often to record measurements"], "warmup" : [500000 , "# Warmup number of QMC steps"], "PChangeOrder" : [0.9 , "# Ratio between trial steps: add-remove-a-kink / move-a-kink"], "OCA_G" : [False , "# No OCA diagrams being computed - for speed"], "GlobalFlip" : [100000 , "# Global flip shold be tried"], }