forked from electronic-structure/SIRIUS
-
Notifications
You must be signed in to change notification settings - Fork 0
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Add two more tests for testing the Dudarev and generalized version of…
… Hubbard in the non magnetic case
- Loading branch information
1 parent
10d56c6
commit 1805389
Showing
10 changed files
with
203,190 additions
and
0 deletions.
There are no files selected for viewing
Large diffs are not rendered by default.
Oops, something went wrong.
Large diffs are not rendered by default.
Oops, something went wrong.
Large diffs are not rendered by default.
Oops, something went wrong.
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,376 @@ | ||
| { | ||
| "comm_world_size": 1, | ||
| "context": { | ||
| "chemical_formula": "CoO2Li", | ||
| "config": { | ||
| "control": { | ||
| "beta_chunk_size": 256, | ||
| "cyclic_block_size": 16, | ||
| "fft_mode": "parallel", | ||
| "gen_evp_solver_name": "lapack", | ||
| "mpi_grid_dims": [ | ||
| 1, | ||
| 1 | ||
| ], | ||
| "num_bands_to_print": 10, | ||
| "ortho_rf": false, | ||
| "print_checksum": false, | ||
| "print_forces": false, | ||
| "print_hash": false, | ||
| "print_memory_usage": false, | ||
| "print_neighbors": false, | ||
| "print_performance": false, | ||
| "print_stress": false, | ||
| "print_timers": true, | ||
| "processing_unit": "cpu", | ||
| "reduce_gvec": true, | ||
| "rmt_max": 2.2, | ||
| "spglib_tolerance": 9.999999747378752e-05, | ||
| "std_evp_solver_name": "lapack", | ||
| "use_second_variation": true, | ||
| "verbosity": 1, | ||
| "verification": 0 | ||
| }, | ||
| "hubbard": { | ||
| "full_orthogonalization": true, | ||
| "local": [ | ||
| { | ||
| "U": 3.0, | ||
| "atom_type": "Co", | ||
| "l": 2, | ||
| "n": 3, | ||
| "total_initial_occupancy": 7 | ||
| } | ||
| ], | ||
| "nonlocal": [ | ||
| { | ||
| "T": [ | ||
| 0, | ||
| 0, | ||
| 0 | ||
| ], | ||
| "V": 3.0, | ||
| "atom_pair": [ | ||
| 0, | ||
| 1 | ||
| ], | ||
| "l": [ | ||
| 2, | ||
| 1 | ||
| ], | ||
| "n": [ | ||
| 3, | ||
| 2 | ||
| ] | ||
| }, | ||
| { | ||
| "T": [ | ||
| -1, | ||
| -1, | ||
| -1 | ||
| ], | ||
| "V": 3.0, | ||
| "atom_pair": [ | ||
| 0, | ||
| 2 | ||
| ], | ||
| "l": [ | ||
| 2, | ||
| 1 | ||
| ], | ||
| "n": [ | ||
| 3, | ||
| 2 | ||
| ] | ||
| }, | ||
| { | ||
| "T": [ | ||
| 0, | ||
| 0, | ||
| 0 | ||
| ], | ||
| "V": 3.0, | ||
| "atom_pair": [ | ||
| 1, | ||
| 0 | ||
| ], | ||
| "l": [ | ||
| 1, | ||
| 2 | ||
| ], | ||
| "n": [ | ||
| 2, | ||
| 3 | ||
| ] | ||
| }, | ||
| { | ||
| "T": [ | ||
| 1, | ||
| 1, | ||
| 1 | ||
| ], | ||
| "V": 3.0, | ||
| "atom_pair": [ | ||
| 2, | ||
| 0 | ||
| ], | ||
| "l": [ | ||
| 1, | ||
| 2 | ||
| ], | ||
| "n": [ | ||
| 2, | ||
| 3 | ||
| ] | ||
| } | ||
| ], | ||
| "normalize": false, | ||
| "orthogonalize": false, | ||
| "simplified": false | ||
| }, | ||
| "iterative_solver": { | ||
| "converge_by_energy": 1, | ||
| "early_restart": 0.5, | ||
| "empty_states_tolerance": 1e-05, | ||
| "energy_tolerance": 0.01, | ||
| "extra_ortho": false, | ||
| "init_eval_old": true, | ||
| "init_subspace": "lcao", | ||
| "locking": true, | ||
| "min_num_res": 0, | ||
| "num_singular": -1, | ||
| "num_steps": 20, | ||
| "relative_tolerance": 0, | ||
| "residual_tolerance": 1e-06, | ||
| "subspace_size": 2, | ||
| "type": "davidson" | ||
| }, | ||
| "locked": true, | ||
| "mixer": { | ||
| "beta": 0.7, | ||
| "beta0": 0.15, | ||
| "beta_scaling_factor": 1.0, | ||
| "linear_mix_rms_tol": 1000000.0, | ||
| "max_history": 8, | ||
| "type": "anderson", | ||
| "use_hartree": true | ||
| }, | ||
| "nlcg": { | ||
| "T": 300.0, | ||
| "kappa": 0.3, | ||
| "maxiter": 300, | ||
| "restart": 10, | ||
| "tau": 0.1, | ||
| "tol": 1e-09 | ||
| }, | ||
| "parameters": { | ||
| "auto_rmt": 1, | ||
| "aw_cutoff": 0.0, | ||
| "core_relativity": "dirac", | ||
| "density_tol": 1e-06, | ||
| "electronic_structure_method": "pseudopotential", | ||
| "energy_tol": 1e-06, | ||
| "extra_charge": 0, | ||
| "gamma_point": false, | ||
| "gk_cutoff": 7.0710678118654755, | ||
| "hubbard_correction": true, | ||
| "lmax_apw": -1, | ||
| "lmax_pot": 4, | ||
| "lmax_rho": 4, | ||
| "molecule": false, | ||
| "ngridk": [ | ||
| 2, | ||
| 2, | ||
| 2 | ||
| ], | ||
| "nn_radius": -1, | ||
| "num_bands": 16, | ||
| "num_dft_iter": 100, | ||
| "num_fv_states": -1, | ||
| "num_mag_dims": 0, | ||
| "precision_gs": "auto", | ||
| "precision_hs": "fp64", | ||
| "precision_wf": "fp64", | ||
| "pw_cutoff": 20.0, | ||
| "reduce_aux_bf": 0, | ||
| "shiftk": [ | ||
| 0, | ||
| 0, | ||
| 0 | ||
| ], | ||
| "smearing": "gaussian", | ||
| "smearing_width": 0.0, | ||
| "so_correction": false, | ||
| "use_ibz": true, | ||
| "use_scf_correction": true, | ||
| "use_symmetry": true, | ||
| "valence_relativity": "zora", | ||
| "vk": [], | ||
| "xc_dens_tre": -1, | ||
| "xc_functionals": [ | ||
| "XC_GGA_X_PBE_SOL", | ||
| "XC_GGA_C_PBE_SOL" | ||
| ] | ||
| }, | ||
| "settings": { | ||
| "always_update_wf": true, | ||
| "auto_enu_tol": 0, | ||
| "fft_grid_size": [ | ||
| 60, | ||
| 60, | ||
| 60 | ||
| ], | ||
| "fp32_to_fp64_rms": 0, | ||
| "itsol_tol_min": 1e-13, | ||
| "itsol_tol_ratio": 0, | ||
| "itsol_tol_scale": [ | ||
| 0.1, | ||
| 0.95 | ||
| ], | ||
| "min_occupancy": 1e-14, | ||
| "mixer_rms_min": 1e-16, | ||
| "nprii_aug": 20, | ||
| "nprii_beta": 20, | ||
| "nprii_rho_core": 20, | ||
| "nprii_vloc": 200, | ||
| "radial_grid": "exponential, 1.0", | ||
| "sht_coverage": 0 | ||
| }, | ||
| "unit_cell": { | ||
| "atom_coordinate_units": "lattice", | ||
| "atom_files": { | ||
| "Co": "Co.json", | ||
| "Li": "Li.json", | ||
| "O": "O.json" | ||
| }, | ||
| "atom_types": [ | ||
| "Co", | ||
| "O", | ||
| "Li" | ||
| ], | ||
| "atoms": { | ||
| "Co": [ | ||
| [ | ||
| 0.0, | ||
| 0.0, | ||
| 0.0 | ||
| ] | ||
| ], | ||
| "Li": [ | ||
| [ | ||
| 0.5, | ||
| 0.5000000000000001, | ||
| 0.5 | ||
| ] | ||
| ], | ||
| "O": [ | ||
| [ | ||
| 0.2604885, | ||
| 0.2604885, | ||
| 0.2604885 | ||
| ], | ||
| [ | ||
| 0.7395115, | ||
| 0.7395115, | ||
| 0.7395115 | ||
| ] | ||
| ] | ||
| }, | ||
| "lattice_vectors": [ | ||
| [ | ||
| 2.6607930340893575, | ||
| -1.5362095744892628, | ||
| 8.852486137971574 | ||
| ], | ||
| [ | ||
| 0.0, | ||
| 3.072419148978113, | ||
| 8.852486137971574 | ||
| ], | ||
| [ | ||
| -2.6607930340893575, | ||
| -1.5362095744892628, | ||
| 8.852486137971574 | ||
| ] | ||
| ], | ||
| "lattice_vectors_scale": 1.0 | ||
| } | ||
| }, | ||
| "fft_coarse_grid": [ | ||
| 45, | ||
| 45, | ||
| 45 | ||
| ], | ||
| "mpi_grid": [ | ||
| 1, | ||
| 1 | ||
| ], | ||
| "num_atoms": 4, | ||
| "omega": 217.1091205794796 | ||
| }, | ||
| "counters": { | ||
| "band_evp_work_count": 1254.09814453125, | ||
| "local_operator_num_applied": 3397 | ||
| }, | ||
| "git_hash": "bf4edaeb348e5c1ec100a483cdcd69bbdb6922fa", | ||
| "ground_state": { | ||
| "band_gap": 0.0, | ||
| "converged": true, | ||
| "core_leakage": 0.0, | ||
| "efermi": 0.35922018008006246, | ||
| "energy": { | ||
| "bxc": 0.0, | ||
| "core_eval_sum": 0.0, | ||
| "entropy_sum": 0.0, | ||
| "enuc": 0.0, | ||
| "eval_sum": -15.646703899037812, | ||
| "ewald": -105.53094657161853, | ||
| "exc": -25.694799963926116, | ||
| "kin": 86.26169958063443, | ||
| "scf_correction": 5.7916726206030944e-05, | ||
| "total": -186.62521977052222, | ||
| "veff": -101.90840347967224, | ||
| "vha": 142.46691422493356, | ||
| "vloc": -213.24885217230926, | ||
| "vxc": -31.126465532292674 | ||
| }, | ||
| "etot_history": [ | ||
| -186.40283268384871, | ||
| -186.30916036790634, | ||
| -186.59954993948128, | ||
| -186.60189907179915, | ||
| -186.62327640918676, | ||
| -186.62514448352022, | ||
| -186.6254013009683, | ||
| -186.6253704057805, | ||
| -186.62525510873434, | ||
| -186.62521862166471, | ||
| -186.62521056738794, | ||
| -186.62522635156648, | ||
| -186.62522149936405, | ||
| -186.6252191219425, | ||
| -186.62521977052222 | ||
| ], | ||
| "num_scf_iterations": 14, | ||
| "rms_history": [ | ||
| 0.7023311236700704, | ||
| 1.8367212337168943, | ||
| 0.5834878296320052, | ||
| 0.18895410123718964, | ||
| 0.02615569567139331, | ||
| 0.027664242846246516, | ||
| 0.006700400931364096, | ||
| 0.0018512280841747257, | ||
| 0.0018023573548706694, | ||
| 0.0006571050369575481, | ||
| 0.0005114184857082701, | ||
| 0.0004837075098500889, | ||
| 0.0003680307864470827, | ||
| 4.617215876804416e-05, | ||
| 7.44582892306861e-05 | ||
| ], | ||
| "scf_time": 7.99412842 | ||
| }, | ||
| "task": 0, | ||
| "threads_per_rank": 4 | ||
| } |
Oops, something went wrong.