plot the spectral function and self energy with svo.h5

[KeyuAN95]

Dear Alex and all,

Question1:
I want to plot the spectral function with this tutorial https://triqs.github.io/solid_dmft/tutorials/correlated_bandstructure/plot_correlated_bands.html.
I can run the Python script successfully using the svo_example.h5 file.https://github.com/TRIQS/solid_dmft/tree/3.3.x/doc/tutorials/correlated_bandstructure.

However, there is an error if I run the solid_dmft with these input documents to get svo.h5. https://github.com/TRIQS/solid_dmft/tree/3.3.x/doc/tutorials/SVO_os_qe
input.zip

The dmft_config.toml is the following :
#############
[general]
seedname = "svo"
jobname = "out"
enforce_off_diag = true
block_threshold = 0.001
prec_mu = 0.001
h_int_type = "kanamori"
U = 2.0
J = 0.65
mu_initial_guess = 12.297745
beta = 40
n_iter_dmft = 8
dc_type = 1
dc = true
dc_dmft = false
calc_energies = false
sigma_mix = 1.0
h5_save_freq = 2
[solver]
type = "cthyb"
n_l = 35
length_cycle = 120
n_warmup_cycles = 8000
n_cycles_tot = 10e+6
imag_threshold = 1e-5
measure_G_l = true
perform_tail_fit = false
############
So, how can I get an accurate svo.h5 like svo_example.h5?
Question2:
I tried to plot the self-energy of the above svo.h5 with the 01s-solid_dmft.py in this tutorial. https://github.com/TRIQS/tutorials/blob/3.3.x/AbinitioDMFT/solutions/01s-solid_dmft.ipynb
But the results were confusing.

I guess this because there are three orbitals (dxy,dxz,dyz) in svo system. How can I plot the self-energy in the svo system?

[the-hampel]

Hi @KeyuAN95 ,

lets start with Question 1:
I am not sure what goes wrong here. Can you show me the lines you executed to plot the spectral function? One problem I see is that the error contains MatsubaraFreq, but at this point of plotting the spectral function you need a self-energy on the real frequency axis. Which self-energy did you handover to the postprocessing routines here?

Question 2:
Yes indeed you plot automatically all self-energy elements. You can select specific orbitals like this:

for orb in range(3):
    ax.oplot(Sigma_imp_iw['up_0'][orb,orb].imag, '-o', label=str(orb))

The flat self-energies are from the off-diagonal elements which are typically much smaller than diagonal components.

Best,
Alex