Dear everyone,
How to ajust the parameters to increase the accuracy of DMFT ? I tried many ways but no-one worked.
…
nstep2 100 # Number of iterations for the DFT+DMFT convergence
nline2 100 # Number of line minimisations
nnsclo2 100 # Number of non-self consistent loops
#DFT+DMFT
usedmft2 1 # Active DMFT
dmftbandi 5 # First band included in the projection. Initial
dmftbandf 16 # and final bands.
dmft_nwlo 100 # Logarythmic frequency mesh
dmft_nwli 1000000 # Linear freqeuncy mesh
dmft_iter 1 # Number of iterations of the DMFT part.
# We often use single-shot, since anyway the charge density
# changes through the DFT+DMFT anyway.
dmftcheck 0
dmft_rslf 1 # Read self-energy, if nothing (like here) initialize.
dmft_mxsf 0.5 # Mixing of the old and new self-energy at every iterations.
dmft_dc 1 # Double counting type. 1 is Fully Localized Limit (FLL)
#dmft_t2g 1 # Special value for t2g only calculation.
#CTQMC
dmft_solv 5 # Choice of solver: Internal CT-SEG.
dmftqmc_l 50 # Number of time slices for G(tau).
dmftqmc_n 1.d8 # Number of QMC sweeps
dmftqmc_therm 1000000 # Thermalization
dmftctqmc_gmove 0 # Global move occurence in QMC
dmftctqmc_order 50 # Perturbation order
…
Best,
Chao