### DMFT difference in Nb. of corr. elec. G_imp and G_loc

Posted:

**Mon Nov 09, 2015 9:53 am**Dear all,

I am using the DMFT implementation of ABINIT to solve the AIM with CT-HYB. I am interested in the total energy of my system and I am happy that ABINIT can calculate it for DMFT.

However, I obtain a difference in the occupation between the impurity Greens function and the local Greens function that I have no explanation for. I want to solve the impurity model just once so that i only run the DMFT loop once. Therefore the mixing of the self-energy was set to 1. For further details see the attached input file. I set nstep to 200, but this was a mistake. I canceld the calculation after the first step, so don't wonder why the log-file is not complete (I don't want charge self consistency for now).

After the CT-QMC I obtain a local occupation of 7.81 (G(tau) in line 3932 of the log file).

After the mixing of the self-energy and post-treatment the occupation of G(_loc??) is 7.40. The occupation of 7.40 could also be obtained after the search of the new Fermi level.

If that was G_loc in this case (line 4076 and 4157 of the log file) shouldn't it be the same value as G_imp?

At least if I set U = 0 it is the case (unfortunately I lost the results, but if required I can reproduce them).

Best regards,

Philipp

I am using the DMFT implementation of ABINIT to solve the AIM with CT-HYB. I am interested in the total energy of my system and I am happy that ABINIT can calculate it for DMFT.

However, I obtain a difference in the occupation between the impurity Greens function and the local Greens function that I have no explanation for. I want to solve the impurity model just once so that i only run the DMFT loop once. Therefore the mixing of the self-energy was set to 1. For further details see the attached input file. I set nstep to 200, but this was a mistake. I canceld the calculation after the first step, so don't wonder why the log-file is not complete (I don't want charge self consistency for now).

After the CT-QMC I obtain a local occupation of 7.81 (G(tau) in line 3932 of the log file).

After the mixing of the self-energy and post-treatment the occupation of G(_loc??) is 7.40. The occupation of 7.40 could also be obtained after the search of the new Fermi level.

If that was G_loc in this case (line 4076 and 4157 of the log file) shouldn't it be the same value as G_imp?

At least if I set U = 0 it is the case (unfortunately I lost the results, but if required I can reproduce them).

Best regards,

Philipp