Ce-gamma.py, Ce-gamma.py ----- NameError: name 'sigma_mix' is not defined

[Joser1015]

Dear Developer

I am running the Ce-gamma.py download on this web: http://ipht.cea.fr/triqs/applications/dft_tools/guide/dftdmft_singleshot.html

I has the following error. Could anyone give me instruction?

The ground state has occupancy 1 and energy -2.673204 Transitions from 14 atomic states are included in GF Z = 11.590323

Atomic occupancy : 1.00000

Atomic mag. mom. : -0.00000

Start GF calculations

Checking Sigma for convergence... Using tolerance 0.0001 Solver has not yet converged Traceback (most recent call last): File "dft_dmft_hubbardI.py", line 92, in if (mpi.is_master_node() and (sigma_mix<1.0)): NameError: name 'sigma_mix' is not defined

Best regards. Riping Wang 2016.2.12

[leopo]

Hello,

Perhaps those examples have not been updated for ver. 1.4 yet. will be checked

[Joser1015]

Dear leopo

yes, I tried to add sigma_mix = 1.0 to the Ce-gamma.py. The previous problem is solved, but there is another parameter not defined.

Could you please teach me ,or provide me updated Ce-gamma.py. Thank you very much.

The error now is:

Total Density = 3.999999;Chemical Potential = 0.138859

Trace of Density Matrix: {'down': (1.9999994922175142+3.7675817324577042e-17j), 'up': (1.9999994922175155+1.5270079940833522e-16j)} Traceback (most recent call last): File "dft_dmft_hubbardI.py", line 149, in correnerg -= DCenerg[0] NameError: name 'DCenerg' is not defined

Best regards. Riping Wang 2016.2.12

[leopo]

The HubI solver has been updated today Please try to rerun with the script

https://triqs.ipht.cnrs.fr/1.4/applications/dft_tools/guide/images_scripts/Ce-gamma_script.html#ce-gamma-script

from the HubI tutorial

https://triqs.ipht.cnrs.fr/1.4/applications/dft_tools/guide/full_tutorial.html#dmft-setup-hubbard-i-calculations-in-triqs

it should run OK with v. 1.4.

[Joser1015]

Dear Leopo,

Thank you very much. I used your new Ce-gamma.py file, it works. However, there are some other problems. After I describe my problems, I have questions at the end of this message.

After I run “ mpirun -np 64 pytriqs Ce-gamma.py “ I then continue to run Run_lapw –qdmft 1 –cc -.001 –NI > run_dftdmft.out

The programing was running, but during the running, it repeated to report that as the following.

[riping@fermi Ce-gamma]$ run_lapw -qdmft 1 -cc 0.001 -NI > run_dftdmft.out LAPW0 END LAPW1 END LAPW2 END python_with_DMFT: Command not found. LAPW2 END CORE END MIXER END LAPW0 END LAPW1 END LAPW2 END python_with_DMFT: Command not found. LAPW2 END CORE END MIXER END LAPW0 END LAPW1 END LAPW2 END python_with_DMFT: Command not found. LAPW2 END CORE END MIXER END LAPW0 END LAPW1 END LAPW2 END python_with_DMFT: Command not found.

And there is “stop error” at the end of the program. I printed the ending lines of run_lapw_dfmt.out as bellow.

Density Matrices for the Correlated States :

Sort = 1 Atom = 1 and Orbital l = 3

0.110842    0.000000   -0.000000   -0.000000    0.000000    0.000000   -0.000000   -0.000000    0.061018    0.000000    0.000000    0.000000    0.000000    0.000000

-0.000000 0.000000 0.162250 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.130182 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.079332 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.061018 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.158106 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.061018 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.079332 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.130182 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.162250 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.061018 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.110842 -0.000000

The charge of the orbital is : 0.86295 Writing the file case.ctqmcout... Writing the file case.symqmc... Writing the file case.parproj... Writing the file case.sympar... Writing the file case.outbwin...

END OF THE PRGM

stop error

Therefore, my questions:

1. What is the reason for it to complain that “python_with_DMFT: Command not found”?
2. Why does it report “stop error”?
3. Before I run run_lapws, do I must run a single DFT_DMFT calculation?

Riping Wang 2016.2.13

[Joser1015]

Dear Leopo,

I passed the error of “python_with_DMFT: Command not found”, following the instruction in the installation page of DFTTools : https://triqs.ipht.cnrs.fr/1.3/applications/dft_tools/install.html.

Thank you very much.

Riping Wang 2016.2.18

[Wentzell]

This issue is outdated and does not apply for version 3.0.x. Closing this.