diff --git a/tests/parsers/test_pw/test_pw_default_xml_240411_.yml b/tests/parsers/test_pw/test_pw_default_xml_240411_.yml index 8af8af5e..d2a500ef 100644 --- a/tests/parsers/test_pw/test_pw_default_xml_240411_.yml +++ b/tests/parsers/test_pw/test_pw_default_xml_240411_.yml @@ -1,15 +1,15 @@ output_band: array|bands: - - 288 + - 13 - 8 array|kpoints: - - 288 + - 13 - 3 array|occupations: - - 288 + - 13 - 8 array|weights: - - 288 + - 13 cell: - - 2.715 - 2.715 @@ -33,38 +33,34 @@ output_parameters: convergence_info: opt_conv: convergence_achieved: true - grad_norm: 1.442619088892511e-07 - n_opt_steps: 3 + grad_norm: 3.231667310330838e-07 + n_opt_steps: 2 scf_conv: convergence_achieved: true n_scf_steps: 9 - scf_error: 1.165124013036786e-12 + scf_error: 4.077374347958867e-13 creator_name: pwscf creator_version: 7.3.1 degauss: 0.136056917253 dft_exchange_correlation: PBESOL do_magnetization: false do_not_use_time_reversal: false - energy: -308.5446183465016 - energy_accuracy: 3.129309096819e-11 + energy: -308.34298852586466 + energy_accuracy: 1.1156667214746e-11 energy_accuracy_units: eV - energy_ewald: -228.4339075014522 + energy_ewald: -227.91470151586452 energy_ewald_units: eV - energy_hartree: 14.702660960978024 + energy_hartree: 15.114997095258722 energy_hartree_units: eV - energy_one_electron: 70.3151801601783 + energy_one_electron: 69.62646194984048 energy_one_electron_units: eV - energy_smearing: 1.768739924289e-05 + energy_smearing: 0.000100001834180955 energy_smearing_units: eV - energy_threshold: 1.87e-12 + energy_threshold: 3.22e-13 energy_units: eV - energy_xc: -165.12856978966187 + energy_xc: -165.16984592087658 energy_xc_units: eV - estimated_ram_per_process: 11.71 - estimated_ram_per_process_units: MB - estimated_ram_total: 132.32 - estimated_ram_total_units: MB - fermi_energy: 6.4493 + fermi_energy: 6.4826 fermi_energy_units: eV fft_grid: - 36 @@ -86,22 +82,22 @@ output_parameters: magnetization_angle2: - 0.0 monkhorst_pack_grid: - - 14 - - 14 - - 14 + - 4 + - 4 + - 4 monkhorst_pack_offset: - 0 - 0 - 0 no_time_rev_operations: false non_colinear_calculation: false - number_ionic_steps: 3 + number_ionic_steps: 2 number_of_atomic_wfc: 8 number_of_atoms: 2 number_of_bands: 8 number_of_bravais_symmetries: 12 number_of_electrons: 8.0 - number_of_k_points: 288 + number_of_k_points: 13 number_of_species: 1 number_of_spin_components: 1 number_of_symmetries: 12 @@ -149,57 +145,55 @@ output_parameters: time_reversal_flag: true total_force: 0.0 total_force_units: ev / angstrom - total_number_of_scf_iterations: 31 - volume: 40.09272658754534 - wall_time: ' 18.05s ' - wall_time_seconds: 18.05 + total_number_of_scf_iterations: 28 + volume: 40.36735351405804 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_trajectory: array|atomic_species_name: - 2 array|cells: - - 4 + - 3 - 3 - 3 array|energy: - - 5 + - 4 array|energy_accuracy: - - 5 + - 4 array|energy_ewald: - - 5 + - 4 array|energy_hartree: - - 5 + - 4 array|energy_one_electron: - - 5 + - 4 array|energy_smearing: - - 5 + - 4 array|energy_threshold: - - 5 + - 4 array|energy_xc: - - 5 + - 4 array|fermi_energy: - - 5 + - 4 array|forces: - - 5 + - 4 - 2 - 3 array|positions: - - 4 + - 3 - 2 - 3 array|scf_accuracy: - - 31 + - 28 array|scf_iterations: - - 5 - array|steps: - 4 + array|steps: + - 3 array|stress: - - 5 + - 4 - 3 - 3 array|total_force: - - 5 + - 4 symbols: - Si - Si