runIMP = True # Run impurity solver
runGF = True # Run dmft1 for G and Delta
UpdateAtom = 0 # if 1, recompute cix file in each DMFT loop
DCs = 'fixn' # double counting scheme
# fixn - fixes Edc through n0
# default - the default double counting scheme
# S0 - experimental
# fixEimp - experimental
finish=1 # how many charge self-consistent iterations
max_dmft_iterations=20 # how many DMFT iterations inside the LDA+DMFT loop
max_lda_iterations=1 # how many LDA iterations inside the LDA+DMFT loop
wbroad = 0.03 # broadening of sigma on the imaginary axis
kbroad = 0.15 # broadening of sigma on the imaginary axis
recompute_mu = True # whether to run dmft0 to recompute mu inside dmft loop. When recomputing charge, this is not necessary
solver = 'OCA' # impurity solver
# OCA - use real-axis solver (either oca or nca)
# CTQMC - use imag-axis solver (ctqmc)
com = 0 # when computing density on imaginary axis, we can subtract Sigma_oo (com=0) or Sigma(0) (com=1)
ntail = 30 # on imaginary axis, number of points in the tail of the logarithmic mesh
mix_delta = 0.3 # mixing of hybridization, 1 = nomixing, 0.2 = only mix in 20% of new delta
broyd = True # Are we using broyden for charge mixing?
riter = 100 # How often to restart broyden for charge mixing
sleeptime = 2 # If broyden file are present at the submit time, user has some time to kill the job
cc = 1e-5 # the charge density precision to stop the LDA+DMFT run
ec = 1e-5 # the energy precision to stop the LDA+DMFT run
so = True # spin-orbit coupling
rCF = None # Reduction of the crystal field splitting, if necessary
fixmu = True # if True, do not recompute chemical potential in dmft2
# Impurity problem number 0
iparams0={"exe" : ["oca" , "#Name of the executable"],
"U" : [4.5 , "#Coulomb repulsion (F0)"],
"T" : [0.0052 , "#Temperature"],
"nf0" : [4.0 , "#Double counting parameter"],
"nc" : [[3,4,5] , "#Impurity occupancies"],
"Ncentral" : [[4] , "#Central occupancies for OCA diagrams evaluation"],
"alpha" : [0.5 , "#Mixing for bath spectral function"],
"max_steps" : [30 , "#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" : [[-6.0, 6.0] , "#Only window [La,Lb] of baths spectra is taken into account"],
"Gh" : [0.5 , "#Parameter to improve the high frequency self-energy"],
"epsilon" : [[[-10, -4.0], [4.0, 10.0]], "#Parameter to improve the high frequency self-energy"],
"Th" : [0.5 , "#Parameter to improve the high frequency self-energy"],
"lorentz" : [1 , "#Whether to subtract lorentz from diverging spectral functions and tr"],
"SearchLorentz" : [4.5 , "#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"],
}