Output-file format

The output files generated by each program are summarized in the table below:

Program	Output	Reference
dcore_pre	seedname.h5
dcore	seedname.out.h5
	work/imp_shell#_iter#/solver_dependent_output
dcore_check	check/iter_mu.dat
	check/iter_mu.png	Programs
	check/iter_sigma.dat
	check/iter_sigma-ish0.png	Programs
	check/sigma.dat
	check/sigma_ave.png	Programs
dcore_post	post/seedname_dos.dat
	post/seedname_akw.dat
	post/seedname_akw.gp	Programs
	post/seedname_momdist.dat

Files that have empty Reference in this table are explained in the following.

dcore_pre

• seedname.h5

  It has two groups, dft_input and Dcore. See DFTTools for the details of the data structure in dft_input group. The data included in Dcore group is list below:

  Name	Type	Description
  Umat	numpy.complex	The values of \(U^i_{\alpha\beta\gamma\delta}\), where \(i\) corresponds to the kind of correlated shell and \(\alpha, \beta, \gamma, \delta\) denote the spin-orbital indices at each correlated shell.
  LocalPotential	numpy.complex	The values of \(V^i_{s, o1, o2}\), where \(s\) denotes the spin, and \(o1, o2\) denote orbitals. If SO coupling is considered, the spin is included in the orbital indices.

dcore

• seedname.out.h5

  All data are stored in dmft_out group. The following list summarizes data structure in the dmft_out group: See File format for Green’s function and self-energy for the data structure of the Green’s function and self-energy.

  Name	Type	Description
  iterations	Int	The total number of iteration steps.
  Sigma_iw	Group	The local self-energy in imaginary-frequency domain at each iteration step.
  chemical_potential	Group	The chemical potential at each iteration step.
  dc_energ	Group	The double-counting corrections to the energy at each iteration step.
  dc_imp	Group	The double-counting self-energy term at each iteration step.
  parameters	Group	All input parameters read from ini file.

• solver_dependent_output

  All solver-dependent output are stored in the working directory such as work/imp_shell#_iter# (#’s are replaced with numbers). See Impurity solvers for details.

dcore_check

• check/iter_mu.dat

  The chemical potential as a function of the iteration number. This is the data corresponding to the figure iter_mu.png (see Convergence-check : dcore_check).

  1 0.0000000000e+00
  2 1.4197880094e-01
  3 4.6478279315e-01
  4 6.3732253182e-01
  5 6.4637277925e-01
  6 6.8031573871e-01
  7 7.0882955968e-01
  

• check/iter_sigma.dat

  The average self-energy as a function of the iteration number. This is the data corresponding to the figure iter_sigma.png (see Convergence-check : dcore_check).

  1 0.6674359500130874 0.6674359500130874
  2 0.5208316972639336 0.5208316972639336
  3 0.31558993009526837 0.31558993009526837
  4 0.17496815990309889 0.17496815990309889
  5 0.13950821208253136 0.13950821208253136
  6 0.11496910148099888 0.11496910148099888
  7 0.09665012984893595 0.09665012984893595
  

• check/sigma.dat

  The local self energy at the final step.

  # Local self energy at imaginary frequency
  # [Column] Data
  # [1] Frequency
  # [2] Re(Sigma_{shell=0, spin=up, 0, 0})
  # [3] Im(Sigma_{shell=0, spin=up, 0, 0})
  # [4] Re(Sigma_{shell=0, spin=down, 0, 0})
  # [5] Im(Sigma_{shell=0, spin=down, 0, 0})
  -157.001093 0.994751 0.006358 0.994751 0.006358
  -156.844013 0.994751 0.006365 0.994751 0.006365
  -156.686934 0.994751 0.006371 0.994751 0.006371
  :
  

dcore_post

• post/seedname_dos.dat

  The density of states.

  # [1] Energy
  # [2] Total DOS of spin up
  # [3] Total DOS of spin down
  # [4] PDOS of shell0,spin up,band0
  # [5] PDOS of shell0,spin down,band0
  -5.000000 0.010048 0.010048 0.010048 0.010048
  -4.972431 0.010299 0.010299 0.010299 0.010299
  -4.944862 0.010562 0.010562 0.010562 0.010562
  -4.917293 0.010837 0.010837 0.010837 0.010837
  -4.889724 0.011126 0.011126 0.011126 0.011126
  :
  

• post/seedname_akw.dat

  The single-particle excitation spectrum A(k, w). See Post-processing : dcore_post for how to plot this data.

  0.000000 -5.000000 0.092677
  0.000000 -4.972431 0.097063
  0.000000 -4.944862 0.101755
  0.000000 -4.917293 0.106779
  0.000000 -4.889724 0.112165
  0.000000 -4.862155 0.117947
  0.000000 -4.834586 0.124162
  0.000000 -4.807018 0.130850
  0.000000 -4.779449 0.138058
  0.000000 -4.751880 0.145834
  :
  

• post/seedname_momdist.dat

  The momentum distribution function.

  # Momentum distribution
  # [Column] Data
  # [1] Distance along k-path
  # [2] Re(MomDist_{spin=up, 0, 0})
  # [3] Im(MomDist_{spin=up, 0, 0})
  # [4] Re(MomDist_{spin=down, 0, 0})
  # [5] Im(MomDist_{spin=down, 0, 0})
  0.000000 0.948389 -0.000000 0.948389 -0.000000
  0.005000 0.948368 -0.000000 0.948368 -0.000000
  0.010000 0.948303 -0.000000 0.948303 -0.000000
  :