Orbital order Ce2O3 tutorial

[wk-0720]

I'm following the Ce2O3_csc_w90 tutorials.I ran the following command

mpirun -np 1 solid_dmft > dmft.out &

The dmft_config.toml is

[general]
seedname = "ce2o3"
jobname = "b10-U6.46-J0.46"
csc = true

eta = 0.5
n_iw = 100
n_tau = 5001

n_iter_dmft_first = 2
n_iter_dmft_per = 1
n_iter_dmft = 5

enforce_off_diag = false
block_threshold = 1e-03

h_int_type = "density_density"
h_int_basis = "qe"
U = 6.46
J = 0.46
beta = 10
prec_mu = 0.1

sigma_mix = 1.0
g0_mix = 1.0
dc_type = 0
dc = true
dc_dmft = true
calc_energies = true

h5_save_freq = 1

[solver]
type = "hubbardI"
n_l = 15
#store_solver = false
measure_G_l = false
measure_density_matrix = true

[dft]
dft_code = "qe"
n_cores = 1
mpi_env = "default"
projector_type = "w90"
dft_exec = "pw.x"
w90_tolerance = 1e-1

I got the following error:

Traceback (most recent call last):
File "/usr/bin/solid_dmft", line 45, in
run_solid_dmft.main(sys.argv)
File "/usr/lib/python3/dist-packages/solid_dmft/main.py", line 151, in main
run_dmft(params, config_file_name)
File "/usr/lib/python3/dist-packages/solid_dmft/main.py", line 95, in run_dmft
csc_flow_control(general_params, solver_params, dft_params, gw_params, advanced_params)
File "/usr/lib/python3/dist-packages/solid_dmft/csc_flow.py", line 326, in csc_flow_control
is_converged, sum_k = dmft_cycle(general_params, solver_params, advanced_params, dft_params,
File "/usr/lib/python3/dist-packages/solid_dmft/dmft_cycle.py", line 487, in dmft_cycle
h_int, gw_params = interaction_hamiltonian.construct(sum_k, general_params, solver_type_per_imp, gw_params)
File "/usr/lib/python3/dist-packages/solid_dmft/dmft_tools/interaction_hamiltonian.py", line 556, in construct
Umat_full = _generate_four_index_u_matrix(sum_k, general_params, icrsh)
File "/usr/lib/python3/dist-packages/solid_dmft/dmft_tools/interaction_hamiltonian.py", line 382, in _generate_four_index_u_matrix
util.spherical_to_cubic(l=l, convention=general_params['h_int_basis'])
File "/usr/lib/python3/dist-packages/triqs/operators/util/U_matrix.py", line 358, in spherical_to_cubic
raise ValueError("spherical_to_cubic: [wien2k, wannier90, qe] convention implemented only for l=0,1,2")
ValueError: spherical_to_cubic: [wien2k, wannier90, qe] convention implemented only for l=0,1,2

I am using solid_dmft version 3.3.X, TRIQS, and Quantum ESPRESSO version 7.4.1.

Please tell me how to fix the error.Thank you.

[the-hampel]

Hi @wk-0720 ,

thank you for reporting this. Indeed this seems to be a bug that we did not cross check when updating the main library. The problem is that when we modernized the generation of the interaction hamiltonian to correctly consider the ordering of the orbitals we did not extend this to f orbitals: https://github.com/TRIQS/triqs/blob/e0692a5bc9a8df98ec544abef51f06a728b37105/python/triqs/operators/util/U_matrix.py#L327 . In the old version of triqs in which the tutorial was generated 3.1.x the order was fixed to be triqs (which it still is):

begin projections
Ce1:l=3,mr=4:x=1,0,0
Ce1:l=3,mr=3:x=1,0,0
Ce1:l=3,mr=5:x=1,0,0
Ce1:l=3,mr=2:x=1,0,0
Ce1:l=3,mr=6:x=1,0,0
Ce1:l=3,mr=1:x=1,0,0
Ce1:l=3,mr=7:x=1,0,0
Ce2:l=3,mr=4:x=1,0,0
Ce2:l=3,mr=3:x=1,0,0
Ce2:l=3,mr=5:x=1,0,0
Ce2:l=3,mr=2:x=1,0,0
Ce2:l=3,mr=6:x=1,0,0
Ce2:l=3,mr=1:x=1,0,0
Ce2:l=3,mr=7:x=1,0,0
end projections

so it should be correct to set in the dmft_config file h_int_basis = "triqs" instead of "qe". Can you please try that? Then the tutorial should run.

Let me verify that the order is okay in the .win file provided. The triqs order is:

cubic_names = ("x(x^2-3y^2)","z(x^2-y^2)","xz^2","z^3","yz^2","xyz","y(3x^2-y^2)")

we may also want to extent the U_matrix rotation function in triqs for l=3 .

The wannier90 order is:

cubic_names = ("z^3","xz^2","yz^2","z(x^2-y^2)","xyz","x(x^2-3y^2)","y(3x^2-y^2)")

[wk-0720]

Thank you for your reply. Thanks to your help, the error was resolved and the calculation is now running without any problems.