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-ish0.dat

check/iter_sigma-ish0.png

Programs

check/iter_occup-ish0.dat

check/iter_occup-ish0.png

Programs

check/iter_spin-ish0.dat

check/iter_spin-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.

    The latest data list can be obtained by h5ls command.

    h5ls [seedname].out.h5/dmft_out

  • 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-ish0.dat

    The renormalization factor as a function of the iteration number. This is the data corresponding to the figure iter_sigma-ish0.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/iter_occup-ish0.dat

    The spin- and orbital-dependent occupation numbers as a function of the iteration number. This is the data corresponding to the figure iter_occup-ish0.png (see Convergence-check : dcore_check).

    Todo

    numerical data

  • check/iter_spin-ish0.dat

    The spin moments as a function of the iteration number. This is the data corresponding to the figure iter_spin-ish0.png (see Convergence-check : dcore_check).

    Todo

    numerical data

  • 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 k-integrated single-particle excitation spectrum \(A(\omega)\) (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 \(A(\boldsymbol{k}, \omega)\) on the given k-path. 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
: