add ref. file

verification/test12/output_ref.json

@@ -0,0 +1,259 @@
+{
+ "comm_world_size": 1,
+ "context": {
+ "chemical_formula": "C4",
+ "config": {
+ "control": {
+ "beta_chunk_size": 256,
+ "cyclic_block_size": 16,
+ "fft_mode": "parallel",
+ "gen_evp_solver_name": "lapack",
+ "gvec_chunk_size": 500000,
+ "mpi_grid_dims": [
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+ 1
+ ],
+ "num_bands_to_print": 10,
+ "ortho_rf": false,
+ "output": "stdout:",
+ "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": false,
+ "rmt_max": 2.2,
+ "spglib_tolerance": 1e-06,
+ "std_evp_solver_name": "lapack",
+ "use_second_variation": true,
+ "verbosity": 1,
+ "verification": 0
+ },
+ "hubbard": {
+ "full_orthogonalization": false,
+ "local": [],
+ "nonlocal": [],
+ "normalize": false,
+ "orthogonalize": false,
+ "simplified": false
+ },
+ "iterative_solver": {
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+ "early_restart": 0.5,
+ "empty_states_tolerance": 0,
+ "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": "exact"
+ },
+ "locked": true,
+ "mixer": {
+ "beta": 0.5,
+ "beta0": 0.15,
+ "beta_scaling_factor": 1.0,
+ "linear_mix_rms_tol": 1000000.0,
+ "max_history": 4,
+ "type": "anderson",
+ "use_hartree": false
+ },
+ "nlcg": {
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+ "kappa": 0.3,
+ "maxiter": 300,
+ "procssing_unit": "",
+ "restart": 10,
+ "tau": 0.1,
+ "tol": 1e-09
+ },
+ "parameters": {
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+ "aw_cutoff": 0.0,
+ "core_relativity": "dirac",
+ "density_tol": 1e-08,
+ "electronic_structure_method": "full_potential_lapwlo",
+ "energy_tol": 1e-06,
+ "extra_charge": 0,
+ "gamma_point": false,
+ "gk_cutoff": 10.0,
+ "hubbard_correction": false,
+ "lmax_apw": 6,
+ "lmax_pot": 6,
+ "lmax_rho": 6,
+ "molecule": false,
+ "ngridk": [
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+ 2,
+ 2
+ ],
+ "nn_radius": -1,
+ "num_bands": -1,
+ "num_dft_iter": 1,
+ "num_fv_states": 22,
+ "num_mag_dims": 0,
+ "precision_gs": "auto",
+ "precision_hs": "fp64",
+ "precision_wf": "fp64",
+ "pw_cutoff": 20.0,
+ "reduce_aux_bf": 0,
+ "shiftk": [
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+ 0,
+ 0
+ ],
+ "smearing": "gaussian",
+ "smearing_width": 0.01,
+ "so_correction": false,
+ "use_ibz": true,
+ "use_scf_correction": true,
+ "use_symmetry": true,
+ "valence_relativity": "zora",
+ "vk": [],
+ "xc_dens_tre": -1,
+ "xc_functionals": [
+ "XC_LDA_X",
+ "XC_LDA_C_PZ"
+ ]
+ },
+ "settings": {
+ "always_update_wf": true,
+ "auto_enu_tol": 0,
+ "fft_grid_size": [
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+ 32,
+ 120
+ ],
+ "fp32_to_fp64_rms": 0,
+ "itsol_tol_min": 1e-13,
+ "itsol_tol_ratio": 0,
+ "itsol_tol_scale": [
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+ 0.5
+ ],
+ "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": {
+ "C": "C.json"
+ },
+ "atom_types": [
+ "C"
+ ],
+ "atoms": {
+ "C": [
+ [
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+ 1.0964694091019036e-16,
+ 0.2500000180525946
+ ],
+ [
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+ 0.7500000541577834
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+ ],
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+ ]
+ ]
+ },
+ "lattice_vectors": [
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+ 0.0
+ ],
+ [
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+ 0.0
+ ],
+ [
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+ "lattice_vectors_scale": 1.0
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+ "vcsqnm": {
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+ "forces_tol": 0.0001,
+ "initial_step_size": -0.1,
+ "lattice_weight": 2.0,
+ "nhist_max": 10,
+ "num_steps": 300,
+ "stress_tol": 1e-05
+ }
+ },
+ "fft_coarse_grid": [
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+ 120
+ ],
+ "mpi_grid": [
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+ 1
+ ],
+ "num_atoms": 4,
+ "omega": 314.85392190808267
+ },
+ "counters": {
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+ "local_operator_num_applied": 0
+ },
+ "git_hash": "b43f014d839469298791a703c04024ce8b8804ad",
+ "ground_state": {
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+ "vxc": -32.46012247730339
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+ ],
+ "scf_time": 112.658467653
+ },
+ "task": 0,
+ "threads_per_rank": 16
+}