# LaNiO3 # # Temperature table # K beta eV # 116K 100.0 0.01 # 170K 66.0 0.0152 # 300K 40.0 0.0250 # 500K 23.2 0.0431 # # T(K) U(ev) J(ev) nf0 Edc = U*(n-1/2) - J*(n-1)/2 # 2010 Jan 27 - 300 8.0 0.7 7.0 49.9 # 2010 Jan 29 - 300 8.0 0.7 7.0 49.9 # turn off hybridization mixing since MSEC is used for charge # # only use 6,7,8 for impurity valences; don't UpdateAtom # # broaden sigma a little (wbroad, kbroad) # 2010 Mar 21 - 116 8.0 0.8 7.0 49.6 # try Kristjan's parameters: much lower temp, slightly different J # # ntail: 30 -> 500 # 2010 Mar 24 - 116 8.0 0.8 7.65 54.54 # LDA nf0 -- reduce hybridization window # 2010 Mar 26 - 116 8.0 0.8 7.3 51.88 # 2010 Mar 31 - 116 8.0 0.8 7.3 51.88 # decrease emin from 2eV to 0eV, start with converged sigma & charge # 2010 Apr 1 - 116 8.0 0.8 7.3 51.88 # Emin = 1eV (enough capture eg-bonding states), use converged EF as well (converged at #45) # 7.0 # decrease nf0 (converged at #91) # 7.0 0.7 7.0 # decrease correlations # 2010 Apr 1 - 116 7.0 0.7 7.0 # Allow charge-ordering in LDA and DMFT; converged EF & sigma for U=7,J=.7,nf0=7, but LDA charge # 2010 Apr 5 - 116 8.0 0.9 7.0 # Increase correlations # 2010 Apr 21 - 116 8.0 0.7 6.8 # Try to push impurity occupancy lower # 2010 Apr 24 - 116 7.3 1.0 7.3 46.49 # Kristjan's parameters # 2010 Apr 25 - 116 7.3 1.0 7.3 46.49 # Different (correct?) local rotation for Ni2 # 2010 Apr 26 - 116 7.3 1.0 7.3 46.49 # Try s_oo scheme # 2010 Apr 27 - 116 7.3 1.0 7.3 46.49 # ...continued # 2010 Mar 01 - 116 8.0 1.0 7.3 51.25 # Increase U, fixn again # 2010 Mar 04 - 116 8.0 1.0 7.3 51.25 # Try breaking Edc symmetry for s_oo # 2010 Mar 05 - 116 8.0 0.7 7.3 52.195 # Decrease J from 1.0 -> 0.7; CO initial conditions # 2010 Mar 05 - 116 8.0 0.7 7.3 # Decrease J from 1.0 -> 0.7; PM initial conditions # 2010 Mar 06 - 116 8.0 0.7 7.3 # ... continued (crashed after 15 iterations for some reason) # 2010 Mar 07 - 116 8.0 0.7 7.15 7.45 # Consider Edc a fitting paramter: nf0(Ni1) = 7.15, nf0(Ni2) = 7.45 # 2010 Mar 07 - 116 8.0 0.7 7.23 7.37 # 0.14 disproportionation: nf0(Ni1) = 7.23, nf0(Ni2) = 7.37 # 2010 Mar 07 - 116 8.0 1.0 7.23 7.37 # 0.14 disproportionation + larger J # 2010 Mar 07 - 116 7.0 1.0 7.23 7.37 # 0.14 disproportionation + smaller U # 2010 Mar 15 - 300 7.3 1.0 7.3 # Room-temperature run 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 max_dmft_iterations = 1 # number of iteration of the dmft-loop only max_lda_iterations = 1 # number of iteration of the LDA-loop only finish = 19 # number of iterations of full charge loop (1 = no charge self-consistency) da = 0.0 # experimental wbroad = 0.03 # broadening of sigma on the imaginary axis kbroad = 0.15 # broadening of sigma on the imaginary axis recompute_mu = False # whether to run dmft0 to recompute mu inside dmft loop. When recomputing charge, this is not necessary solver = 'CTQMC' # 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 = 500 # on imaginary axis, number of points in the tail of the logarithmic mesh mix_delta = 1.0 # mixing of hybridization, ex: 1 = nomixing, 0.2 = only mix in 20% of new delta 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 = False # spin-orbit coupling rCF = None # Reduction of the crystal field splitting, if necessary recomputeEF = 1 # Recompute EF in dmft2 step. If recomputeEF = 2, it tries to find an insulating gap. mixEF = 1.0 # Chemical potential can be mixed with mixEF < 1.0 saver = 0.0 # Average over the last few DMFT self-energies is used for charge. Should be between [0,1] # Impurity problem number 0 iparams0={"exe" : ["ctqmc" , "# Name of the executable"], "U" : [7.3 , "# Coulomb repulsion (F0)"], "J" : [1.0 , "# Hunds"], "beta" : [40.0 , "# Inverse temperature"], "Nmax" : [1700 , "# Maximum perturbation order allowed"], "M" : [20000000 , "# Total number of Monte Carlo steps"], "Ncout" : [1000000 , "# How often to print out info"], "Naver" : [100000000 , "# How often to print out debug info"], "nf0" : [7.3 , "# Double counting parameter"], "nc" : [[6, 7, 8] , "# Impurity occupancies"], "nom" : [200 , "# Number of Matsubara frequency points sampled"], "aom" : [30 , "# 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" : [1000 , "# How often to update G(tau)"], "GlobalFlip" : [10000 , "# How often to try a global flip"], "tsample" : [10 , "# How often to record measurements"], "warmup" : [1000000 , "# Warmup number of QMC steps"], "CleanUpdate" : [100000 , "# 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"], "Ncorrect" : [-1 , "# Which baths should not be corrected"], "PChangeOrder" : [0.9 , "# Ratio between trial steps: add-remove-a-kink / move-a-kink"], "ChooseRandom" : [0.8 , "# How often to choose kink in random bath and how often in those with less kinks"], "CoulombF" : ["'Georges'" , "# Georges = rough run"], "OCA_G" : [False , "# Don't compute OCA diagrams for speed"], } # Impurity problem number 1 iparams1={"exe" : ["ctqmc" , "# Name of the executable"], "U" : [7.3 , "# Coulomb repulsion (F0)"], "J" : [1.0 , "# Hunds"], "beta" : [40.0 , "# Inverse temperature"], "Nmax" : [1700 , "# Maximum perturbation order allowed"], "M" : [20000000 , "# Total number of Monte Carlo steps"], "Ncout" : [1000000 , "# How often to print out info"], "Naver" : [100000000 , "# How often to print out debug info"], "nf0" : [7.3 , "# Double counting parameter"], "nc" : [[6, 7, 8] , "# Impurity occupancies"], "nom" : [200 , "# Number of Matsubara frequency points sampled"], "aom" : [30 , "# 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" : [1000 , "# How often to update G(tau)"], "GlobalFlip" : [10000 , "# How often to try a global flip"], "tsample" : [10 , "# How often to record measurements"], "warmup" : [1000000 , "# Warmup number of QMC steps"], "CleanUpdate" : [100000 , "# 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"], "Ncorrect" : [-1 , "# Which baths should not be corrected"], "PChangeOrder" : [0.9 , "# Ratio between trial steps: add-remove-a-kink / move-a-kink"], "ChooseRandom" : [0.8 , "# How often to choose kink in random bath and how often in those with less kinks"], "CoulombF" : ["'Georges'" , "# Georges = rough run"], "OCA_G" : [False , "# Don't compute OCA diagrams for speed"], }