[general]: General parameters
Frequently used parameters that apply to the whole simulation.
afm_order
type = bool; default = False
copy self energies instead of solving explicitly for afm order
beta
type = float; default = None
inverse temperature. If set, solid_dmft stores all Greens functions etc on an imaginary-frequency grid and also n_iw and n_tau have to be specified. If not set, it uses a real-frequency grid and eta, n_w and w_range have to be set
block_threshold
type = float; default = 1e-5
threshold for finding block structures in the input data (off-diag yes or no)
broy_max_it
type = int; default = -1
maximum number of iteration to be considered for broyden mixing. Only used if general.g0_mix_type=’broyden’. 1 corresponds to simple linear mixing
calc_energies
type = bool; default = False
Calculate the energies explicitly within the dmft loop and write them to the observables file. Not compatible with ‘ftps’ solver
calc_mu_method
type = string; default = ‘dichotomy’
optimization method used for finding the chemical potential:
- ‘dichotomy’: usual method from TRIQS, should always converge but may be slow
- ‘newton’: scipy Newton root finder, much faster but might be unstable
- ‘brent’: scipy hyperbolic Brent root finder preconditioned with dichotomy to find edge, a compromise between speed and stability
csc
type = bool; default = False
are we doing a CSC calculation?
dc
type = bool; default = True
is the double-counting correction on?
dc_dmft
type = bool; default = None
Calculate the double-counting (DC) correction from DMFT or DFT occupations. Needs to be set if general.dc = True.
- True: DC with DMFT occupation in each iteration
- False: DC with DFT occupations after each DFT cycle
dc_type
type = int or list of int; default = None
Type of double counting correction considered. Can be a list per impurity to have different types for different impurities. Needs to be set if general.dc = True.
- 0: FLL
- 1: Held formula, needs to be used with slater-kanamori h_int_type=2
- 2: AMF
- 3: FLL for eg orbitals only with U,J for Kanamori
enforce_off_diag
type = bool or list of bool; default = True
only if False, the block structure can be reduced to ignore off-diagonal elements if they are below the general.block_threshold of the block structure finder
eta
type = float; default = None
broadening of Green’s function. Used when Green’s functions are stored on real-frequency grid, i.e., general.beta is None, and for the real-frequency solvers
fixed_mu_value
type = float; default = None
If given, the chemical potential remains fixed in calculations
g0_conv_crit
type = float; default = -1.0
stop the calculation if sum_w 1/(w^0.6) ||G0-G0_prev|| is smaller than threshold
g0_mix
type = float; default = 1.0
Mixing the weiss field G0 with previous iteration G0 for better convergency. 1.0 means no mixing. Setting g0_mix to 0.0 with linear mixing can be used for statistic sampling when restarting a calculation
g0_mix_type
type = string; default = ‘linear’
which type of mixing is used. Possible values are: linear: linear mixing broyden: broyden mixing
gimp_conv_crit
type = float; default = -1.0
stop the calculation if sum_w 1/(w^0.6) ||Gimp-Gloc|| is smaller than threshold
h_field
type = float; default = 0.0
magnetic field
h_field_it
type = int; default = 0
number of iterations the magnetic field is kept on
h_int_basis
type = string; default = ‘triqs’
cubic basis convention to compute the interaction U matrix
- ‘triqs’
- ‘vasp’ (equivalent to ‘triqs’)
- ‘wien2k’
- ‘wannier90’
- ‘qe’ (equivalent to ‘wannier90’)
h_int_type
type = string; mandatory
interaction type:
- density_density: used for full d-shell or eg- or t2g-subset
- kanamori: only physical for the t2g or the eg subset
- full_slater: used for full d-shell or eg- or t2g-subset
- ntot: U/2 (Ntot^2 - Ntot) interaction
- simple_intra: density-density like but only intra orbital with given U value (no rotations applied)
- crpa: use the cRPA matrix as interaction Hamiltonian
- crpa_density_density: use the density-density terms of the cRPA matrix
- dynamic: use dynamic U from h5 archive
Needs to be stored as Matsubara Gf under dynamic_U/U_iw in the input h5
h5_save_freq
type = int; default = 5
how often is the output saved to the h5 archive
J
type = float or list of float; mandatory
J interaction value. If it is a float, the same J is assumed for all impurities, otherwise as a list a different J can be specified per impurity.
jobname
type = str; default = ‘dmft_dir’
the output directory for one-shot calculations
load_sigma
type = bool; default = False
load a old sigma from h5 file
load_sigma_iter
type = int; default = -1
load the sigma from a specific iteration if wanted. If it is -1, loads from the last iteration.
magmom
type = list of float; default = None
Initialize magnetic moments if magnetic is on. length must be #imps. List composed of energetic shifts written in electronvolts. This will initialize the spin blocks of the sigma with a diagonal shift With -shift for the up block, and +shift for the down block (positive shift favours the up spin component, not compatible with spin-orbit coupling)
magnetic
type = bool; default = False
are we doing a magnetic calculations? If yes put magnetic to True. Not implemented for CSC calculations
mu_gap_gb2_threshold
type = float; default = None
Threshold of the absolute of the lattice GF at tau=beta/2 for use of MaxEnt’s lattice spectral function to put the chemical potential into the middle of the gap. Does not work if system completely full or empty, mu mixing is not applied to it. Recommended value 0.01.
mu_gap_occ_deviation
type = float; default = None
Only used if mu_gap_gb2_threshold != None. Sets additional criterion for finding the middle of the gap through occupation deviation to avoid getting stuck in an insulating state with wrong occupation.
mu_initial_guess
type = float; default = None
The chemical potential of the DFT calculation. If not given, mu will be calculated from the DFT bands
mu_mix_const
type = float; default = 1.0
Constant term of the mixing of the chemical potential. See mu_mix_per_occupation_offset.
mu_mix_per_occupation_offset
type = float; default = 0.0
Mu mixing proportional to the occupation offset. Mixing between the dichotomy result and the previous mui,
mu_next = factor * mu_dichotomy + (1-factor) * mu_previous, with factor = mu_mix_per_occupation_offset * abs(n - n_target) + mu_mix_const.
The program ensures that 0 <= factor <= 1. mu_mix_const = 1.0 and mu_mix_per_occupation_offset = 0.0 means no mixing.
mu_update_freq
type = int; default = 1
The chemical potential will be updated every # iteration
n_iter_dmft
type = int; mandatory
number of iterations per dmft cycle after first cycle
n_iter_dmft_first
type = int; default = 10
number of iterations in first dmft cycle to converge dmft solution
n_iter_dmft_per
type = int; default = 2
number of iterations per dmft step in CSC calculations
n_iw
type = int; default = 1025
number of Matsubara frequencies for the imaginary-frequency grid
n_tau
type = int; default = 10001
number of imaginary time points for the imaginary-time grid
n_w
type = int; default = 5001
number of real frequency points for the real-frequency grid
noise_level_initial_sigma
type = float; default = 0.0
spread of Gaussian noise applied to the initial Sigma
occ_conv_crit
type = float; default = -1.0
stop the calculation if a certain threshold for the imp occ change is reached
path_to_sigma
type = str; default = None
path to h5 file from which the sigma should be loaded. Needed if load_sigma is true
prec_mu
type = float; default = 1e-4
general precision for determining the chemical potential at any time calc_mu is called
ratio_F4_F2
type = float or list of float; default = None
Ratio between the Slater integrals F_4 and F_2. Only used for the interaction Hamiltonians ‘density_density’ and ‘full_slater’ and only for d-shell impurities; default is 0.63.
sampling_h5_save_freq
type = int; default = 5
overwrites h5_save_freq when sampling has started
sampling_iterations
type = int; default = 0
for how many iterations should the solution sampled after the CSC loop is converged
seedname
type = str; mandatory
seedname for h5 archive with DMFT input and output
set_rot
type = string; default = None
Local orbital rotations added by solid_dmft
- None: keep the rotations stored in the h5 archive
- ‘den’ use the DFT occupations density_mat_dft for diagonalization
- ‘hloc’: use the DFT local Hamiltonian hloc_dft for diagonalization
sigma_conv_crit
type = float; default = -1.0
stop the calculation if sum_w 1/(w^0.6) ||Sigma-Sigma_prev|| is smaller than threshold
sigma_mix
type = float; default = 1.0
careful: Sigma mixing can break orbital symmetries, use G0 mixing. mixing sigma with previous iteration sigma for better convergency. 1.0 means no mixing
store_solver
type = bool; default = False
whether to store the whole solver object under DMFT_input in h5 archive
U
type = float or list of float; mandatory
U interaction value. If it is a float, the same U is assumed for all impurities, otherwise as a list a different U can be specified per impurity.
U_prime
type = float or list of floats; default = None
U prime interaction value. Only used for impurities where general.h_int_type is kanamori. If it is a float, the same U prime is assumed for all impurities, otherwise as a list a different U prime can be specified per impurity. For None; default of U prime = U-2J is used.
w_range
type = list of int; default = [-10, 10]
Minimal and maximal range of the real-frequency grid