solver = 'CTQMC' # impurity solver
DCs = 'exactd' # exact double-counting with dielectric constant approx.
max_dmft_iterations = 1 # number of iteration of the dmft-loop only
max_lda_iterations = 100 # number of iteration of the LDA-loop only
finish = 10 # number of iterations of full charge loop (1 = no charge self-consistency). You should probably use 30 or so, but for testing 10 is OK.
ntail = 300 # on imaginary axis, number of points in the tail of the logarithmic mesh
cc = 5e-5 # the charge density precision to stop the LDA+DMFT run
ec = 5e-5 # the energy precision to stop the LDA+DMFT run
recomputeEF = 0 # Recompute EF in dmft2 step. If recomputeEF = 0, it fixed the chemical potential. Good for insulators
# Impurity problem number 0
iparams0={"exe" : ["ctqmc" , "# Name of the executable"],
"U" : [9.0 , "# Coulomb repulsion (F0)"],
"J" : [1.14 , "# Coulomb repulsion (F0)"],
"CoulombF" : ["'Ising'" , "# Form of Coulomb repulsion. 'Full' allows rotational invariant form of C.I."],
"beta" : [38.68 , "# Inverse temperature T=116K"],
"svd_lmax" : [25 , "# We will use SVD basis to expand G, with this cutoff"],
"M" : [5e6 , "# Total number of Monte Carlo steps"],
"mode" : ["SH" , "# We will use self-energy sampling, and Hubbard I tail"],
"nom" : [100 , "# Number of Matsubara frequency points sampled"],
"tsample" : [30 , "# How often to record measurements"],
"GlobalFlip" : [500000 , "# How often to try a global flip"],
"warmup" : [1e5 , "# Warmup number of QMC steps"],
"nf0" : [5.0 , "# Nominal occupancy nd for double-counting"],
}