Conflict between corr_to_inequiv and with_dc about dcore HOT 9 CLOSED

Hi,

Thank you for the feedback.
This is clearly a bug.
I will discuss with other developers.

from dcore.

Thank you for your reply.
I guess the calculation of dc_imp should probably loop over n_corr_shells. I am not very sure about that. I am still learning dft+dmft.
Hopefully you can come up with a fix soon.

from dcore.

I've implemented a fix in the branch "dc_fix".
If you are familiar with git, could you confirm that this fixes your problem?

from dcore.

Sorry for the late reply. I install the new branch on my test machine. It works now. I will test it on the clustter today.

One more question, I am using triqs/cthyb solver now which is insanely slow for FeSb2 case. I would like to test ALPS/ct-hyb solver. What statistics value (time limit) do you recommend for a 5-orbital system?

Best,
Zhijie

from dcore.

Hi,

I set Timelimit to 300 but ALPS/ct-hyb solver is raising error:

Acceptance_rate_global_shift was measured on only some of the MPI processes.

Do you have any suggestions?

Best,
Zhijie

from dcore.

Hi, that error message means that the timelimit is too short to thermalize Monte Carlo sampling.
Could you show me the whole output from DCore?
Then, I could see if there is more room for improvement.

from dcore.

Attached this entire folder of the calculation with both input and outputs. The delta.txt in work/imp_shell0_ite1 is removed due to large size.

The simulation of FeSb2 seems to be very troublesome and problematic. The output using triqs/cthyb solver also gives unphysical self-energies.

Run_6_alsp.zip

from dcore.

OK, shall we move to #83 and close this issue?

from dcore.

The fix has been integrated into the develop branch.

from dcore.