# 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
: