Initializing AMReX (26.05-3-g4ceb814db7d7)... MPI initialized with 4 MPI processes MPI initialized with thread support level 0 AMReX (26.05-3-g4ceb814db7d7) initialized ##### timestep: 1 ##### steps: 2 ##### flag restart: 0 ##### use_electrostatic: 1 ##### GEOMETRY PROPERTIES ##### ##### n_cell: 112 56 112 ##### prob_lo: -1.704e-09 -8.52e-10 0 ##### prob_hi: 1.704e-09 8.52e-10 3.408e-09 ##### dx,dy,dz: 3.042857143e-11 3.042857143e-11 3.042857143e-11 ##### max_grid_size: 56 28 56 ##### blocking_factor: 56 28 56 ##### is_periodic: 0 0 0 ##### coord_sys: 0 ##### embedded_boundary_flag: 1 ##### EMBEDDED BOUNDARY PROPERTIES ##### ##### ebgeom.required_coarsening_level: 0 ##### ebgeom.max_coarsening_level: 100 ##### ebgeom.support: full ##### ebgeom.specify_input_using_eb2: 0 ##### ebgeom.specify_inhomo_dir: 1 ##### ebgeom.specify_separate_surf_soln: 1 ##### Object name: Gate ##### Object type: cntfet_contact_cyl ##### cylinder thickness: 3.042857143e-10 ##### cylinder inner radius: 9.654539768e-10 ##### cylinder direction: 1 ##### cylinder height: 1.716171429e-09 ##### cylinder center: 0 0 1.704e-09 ##### surf_soln_function: GV_min + (GV_max-GV_min) * t ##### total number of basic objects: 1 ##### BOUNDARY CONDITIONS ##### ##### neu(0.) neu neu(0.) ##### neu(0.) neu neu(0.) boundary type, bcType_2d: neu boundary map, map_bcAny_2d: inhomogeneous_constant (bcAny_2d) bracket contains a value: 0 boundary type, bcType_2d: neu boundary map, map_bcAny_2d: homogeneous (bcAny_2d) bracket contains a value: 0 boundary type, bcType_2d: neu boundary map, map_bcAny_2d: inhomogeneous_constant (bcAny_2d) bracket contains a value: 0 boundary type, bcType_2d: neu boundary map, map_bcAny_2d: inhomogeneous_constant (bcAny_2d) bracket contains a value: 0 boundary type, bcType_2d: neu boundary map, map_bcAny_2d: homogeneous (bcAny_2d) bracket contains a value: 0 boundary type, bcType_2d: neu boundary map, map_bcAny_2d: inhomogeneous_constant (bcAny_2d) bracket contains a value: 0 map_function_parser_name: name, id: num_function_parsers: 0 ##### Macroscopic Properties ##### ##### fields_to_define: number, name, ghost_cells ##### number name ghost_cells ##### 0 alpha 0 ##### 4 atom_locations 0 ##### 2 charge_density 1 ##### 1 epsilon 1 ##### 3 phi 1 ##### Total number of parameters: 5 ##### use_transport: 1 ##### Transport Solver ##### #####* Number of nanostructures, NS_num: 1 #####* Number of nanostructures, NS_num: 1 #####* Names: cnt ##### name & type: cnt CNT ##### transport.NS_gather_field: phi ##### transport.NS_deposit_field: charge_density ##### transport.NS_initial_deposit_value: 0 ##### Broyden_fraction: 0.1 ##### Broyden_max_norm: 1e-06 ##### Broyden_norm_type: absolute ##### Broyden_Threshold_MaxStep: 200 ##### selfconsistency_algorithm: broyden_second ##### reset_with_previous_charge_distribution: 1 ##### MLMG Solver ##### ##### ascalar: 0 ##### bscalar: 1 ##### set_verbose: 0 ##### max_order: 2 ##### relative_tolerance: 1e-10 ##### absolute_tolerance: 0 ##### alpha is denoted by: alpha ##### beta is denoted by: epsilon ##### soln is denoted by: phi ##### rhs is denoted by: charge_density ##### POST PROCESSOR ##### ##### fields_to_process: ##### use_diagnostics: 0 ##### OUTPUT ##### ##### file name: regression_test_1/plt ##### fields_to_plot: ##### name numberoutput_option ##### phi 0 1 ##### write_after_init?: 0 Surface name: Gate, solution: 0 ##### MACROSCOPIC INITIALIZATION ##### ##### alpha initialized with a constant value: 0 ##### atom_locations initialized with a constant value: 0 ##### charge_density initialized with a constant value: 0 ##### epsilon initialized with a parser function with name: parse_epsilon_function ##### phi initialized with a constant value: 0 ##### EXTERNAL CHARGE DENSITY SOURCES ##### ##### TRANSPORT PROPERTIES ##### ##### transport.use_selfconsistent_potential: 0 ##### transport.use_negf: 1 Directory created with name: regression_test_1 Directory created with name: regression_test_1/negf Directory created with name: regression_test_1/negf/transport_common ##### Instantiating material: cnt Directory created with name: regression_test_1/negf/cnt ##### Reading ParmParse NS_Default ##### use_decimation: 0 ##### decimation_max_iter: 30 ##### decimation_rel_error: 0 ##### decimation_layers: 10 ##### Reading ParmParse: cnt ##### use_decimation: 0 ##### decimation_max_iter: 30 ##### decimation_rel_error: 0 ##### decimation_layers: 10 ##### Assert Reads ##### Reading ParmParse CNT_Default ##### Reading ParmParse: cnt All modes: mode: 1 bandgap (nm): 7.468585617 mode: 2 bandgap (nm): 5.868174414 mode: 3 bandgap (nm): 4.26776321 mode: 4 bandgap (nm): 2.667352006 mode: 5 bandgap (nm): 1.066940802 mode: 6 bandgap (nm): 0.5334704012 mode: 7 bandgap (nm): 2.133881605 mode: 8 bandgap (nm): 3.734292809 mode: 9 bandgap (nm): 3.734292809 mode: 10 bandgap (nm): 2.133881605 mode: 11 bandgap (nm): 0.5334704012 mode: 12 bandgap (nm): 1.066940802 mode: 13 bandgap (nm): 2.667352006 mode: 14 bandgap (nm): 4.26776321 mode: 15 bandgap (nm): 5.868174414 mode: 16 bandgap (nm): 7.468585617 mode: 17 bandgap (nm): 9.068996821 Sorted, distinct modes: 9 mode: 6, bandgap / (nm): 0.5334704012 , degeneracy: 2 mode: 5, bandgap / (nm): 1.066940802 , degeneracy: 2 mode: 10, bandgap / (nm): 2.133881605 , degeneracy: 2 mode: 4, bandgap / (nm): 2.667352006 , degeneracy: 2 mode: 8, bandgap / (nm): 3.734292809 , degeneracy: 2 mode: 3, bandgap / (nm): 4.26776321 , degeneracy: 2 mode: 2, bandgap / (nm): 5.868174414 , degeneracy: 2 mode: 1, bandgap / (nm): 7.468585617 , degeneracy: 2 mode: 17, bandgap / (nm): 9.068996821 , degeneracy: 1 ##### read angle type: Degrees ##### rotation angles (in degrees): 0 0 0 ##### rotation order vector: ##### name: cnt ##### NS_Id: 0 ##### initial_charge: 0 ##### num_proc: 4 ##### my_rank: 0 step_filename_prefix_str: regression_test_1/negf/cnt/step current_filename_str: regression_test_1/negf/cnt/I.dat ##### num_unitcells: 4 #####* num_atoms: 272 #####* num_atoms_per_unitcell: 68 #####* num_unitcells: 4 #####* num_field_sites: 16 #####* average_field_flag: 1 #####* num_atoms_per_field_site: 17 #####* num_atoms_to_avg_over: 17 #####* primary_transport_dir: 1 ##### offset: 0 0 1.704e-09 ##### read angle type: Degrees ##### rotation angles (in degrees): 0 0 0 ##### rotation order vector: ##### field_averaging_type: ALL ##### gate_string: Gate ##### gate_terminal_type: EB ##### contact_Fermi_level, E_f / [eV]: -1 ##### contact_mu_specified: 1 ##### Contact_Electrochemical_Potentials, mu / [eV]: ##### contact, mu: 0 -1 ##### contact, mu: 1 -1 ##### Contact_Temperatures, T / [K]: ##### contact, T: 0 298 ##### contact, T: 1 298 ##### flag_impose_potential: 0 ##### potential_profile_type: constant ##### Equilibrium contour integration points, eq_integration_pts: 30 30 30 ##### flag_compute_DOS: 0 ##### flag_write_LDOS: 0 ##### flag_write_LDOS_iter: 0 ##### write_LDOS_iter_period: 1000000 ##### flag_compute_flatband_dos: 0 ##### flatband_dos_integration_pts: 100 ##### flatband_dos_integration_limits: -1 1 ##### num_noneq_paths: 1 ##### noneq_integration_pts: 100 #####* Total nonequilibrium contour integration points: 100 ##### valence_band_lower_limit, E_valence_min (eV): -10 ##### pole_energy_upper_limit, E_pole_max (eV): 3 ##### tiny distance between real axis and nonequilibrium integration line, E_zPlus_imag: 0 + 1e-08i ##### Fermi tail factors (lower, upper): 14 14 ##### flag_adaptive_integration_limits: 0 ##### write_at_iter: 1 ##### flag_write_charge_components: 0 ##### flag_initialize_charge_distribution: 0 ##### num_recursive_parts: 1 ##### Properties Specific to CNT: ##### acc: 1.42e-10 ##### type_id: 17 0 #####* R_cnt / (nm): 0.6654539768 #####* D_cnt / (nm): 1.330907954 ##### gamma: 2.5 #####* rings_per_unitcell: 4 #####* atoms_per_ring: 17 Hsize_glo: 16 #####* Hsize_recur_part = ceil(Hsize_glo/num_recursive_parts): 16 max_blkCol_perProc is computed at run-time max block columns per proc: 4 number of procs with block columns: 4 cell_volume: 2.817375219e-32 #####* Initially defining energy limits: Nonequilibrium doesn't exist! U_contact: 0 0 E_f: -1 mu_min/max: 0 0 kT_min/max: 0.02567965312 0.02567965312 E_zPlus: 0 + 1e-08i E_contour_left/E_contour_right/E_rightmost: -10 + 1e-08i 0.3595151437 + 1e-08i 0.3595151437 + 1e-08i E_pole_max: 3, number of poles: 19, pikT: 0.08067500959 E_zeta: 0.3595151437 + 3.065650364i E_eta: -0.3595151437 + 3.065650364i NS_field_sites_cumulative: 0 16 Setting Broyden PARALLEL Broyden parameters are set to the following: Broyden_Step: 1 Broyden_Scalar: 1 Broyden_fraction: 0.1 Broyden_Max_Norm: 1 Broyden_NormSum_Curr: 1e+10 Broyden_NormSum_Prev: 1e+10 Broyden_Threshold_MaxStep: 200 **** WARNINGS ****************************************************************** * GLOBAL warning list after [ the initialization step ] * * No recorded warnings. ******************************************************************************** step: 0 time: 0 step_filename_str: regression_test_1/negf/cnt/step0000 iter_foldername_str: regression_test_1/negf/cnt/step0000_iter/ Directory created with name: regression_test_1/negf/cnt/step0000_iter/ iter_filename_prefix_str: regression_test_1/negf/cnt/step0000_iter/iter common_step_folder_str: regression_test_1/negf/transport_common/step0000 Directory created with name: regression_test_1/negf/transport_common/step0000 ##### Self-Consistent Iteration: 0 ##### Surface name: Gate, solution: 0 Updated gate voltage: 0 V Vds: 0 V, Vgs: 0 V Nonequilibrium doesn't exist! U_contact: -0 -0 E_f: -1 mu_min/max: -1 -1 kT_min/max: 0.02567965312 0.02567965312 E_zPlus: 0 + 1e-08i E_contour_left/E_contour_right/E_rightmost: -10 + 1e-08i -0.6404848563 + 1e-08i -0.6404848563 + 1e-08i E_pole_max: 3, number of poles: 19, pikT: 0.08067500959 E_zeta: -0.6404848563 + 3.065650364i E_eta: -1.359515144 + 3.065650364i Broyden_NormSum_Curr: 1.04563677 Broyden_NormSum_Prev: 1e+10, Difference: -9999999999 Broyden max norm: 0.2614091926 n_new_in: 0.02614091926 Root Writing regression_test_1/negf/cnt/step0000_iter/iter0000_U.dat Times for: Electrostatics: 0.016207937 Gathering field: 3.1181e-05 NEGF: 0.000404393 NEGF (per intg pt.), intg_pts:4.493255556e-06 90 Self-consistency: 2.7076e-05 Deposit charge: 0.000653513 Writing at iter: 0.000121876 Total time (write excluded): 0.0173241 ##### Self-Consistent Iteration: 1 ##### Broyden_NormSum_Curr: 0.5654848094 Broyden_NormSum_Prev: 1.04563677, Difference: -0.480151961 Broyden max norm: 0.1413712024 n_new_in: 0.05692761586 Root Writing regression_test_1/negf/cnt/step0000_iter/iter0001_U.dat Times for: Electrostatics: 0.439925022 Gathering field: 2.7712e-05 NEGF: 0.000235598 NEGF (per intg pt.), intg_pts:2.617755556e-06 90 Self-consistency: 0.00024394 Deposit charge: 0.00068573 Writing at iter: 0.000115039 Total time (write excluded): 0.441118002 ##### Self-Consistent Iteration: 2 ##### Broyden_NormSum_Curr: 0.1091891099 Broyden_NormSum_Prev: 0.5654848094, Difference: -0.4562956995 Broyden max norm: 0.02729727748 n_new_in: 0.05194510223 Root Writing regression_test_1/negf/cnt/step0000_iter/iter0002_U.dat Times for: Electrostatics: 0.438209003 Gathering field: 2.8989e-05 NEGF: 0.000235748 NEGF (per intg pt.), intg_pts:2.619422222e-06 90 Self-consistency: 0.000205379 Deposit charge: 0.000677708 Writing at iter: 0.000140934 Total time (write excluded): 0.439356827 ##### Self-Consistent Iteration: 3 ##### Broyden_NormSum_Curr: 0.0343819233 Broyden_NormSum_Prev: 0.1091891099, Difference: -0.07480718663 Broyden max norm: 0.008595480824 n_new_in: 0.05313829837 Root Writing regression_test_1/negf/cnt/step0000_iter/iter0003_U.dat Times for: Electrostatics: 0.437965269 Gathering field: 2.8124e-05 NEGF: 0.00023391 NEGF (per intg pt.), intg_pts:2.599e-06 90 Self-consistency: 0.000215271 Deposit charge: 0.00067747 Writing at iter: 0.000136257 Total time (write excluded): 0.439120044 ##### Self-Consistent Iteration: 4 ##### Broyden_NormSum_Curr: 0.002385975384 Broyden_NormSum_Prev: 0.0343819233, Difference: -0.03199594791 Broyden max norm: 0.000596493846 n_new_in: 0.0532272764 Root Writing regression_test_1/negf/cnt/step0000_iter/iter0004_U.dat Times for: Electrostatics: 0.438169994 Gathering field: 2.8879e-05 NEGF: 0.000254683 NEGF (per intg pt.), intg_pts:2.829811111e-06 90 Self-consistency: 0.000222787 Deposit charge: 0.000674832 Writing at iter: 0.000140351 Total time (write excluded): 0.439351175 ##### Self-Consistent Iteration: 5 ##### Broyden_NormSum_Curr: 7.053838241e-05 Broyden_NormSum_Prev: 0.002385975384, Difference: -0.002315437002 Broyden max norm: 1.763459563e-05 n_new_in: 0.05322472141 Root Writing regression_test_1/negf/cnt/step0000_iter/iter0005_U.dat Times for: Electrostatics: 0.437772641 Gathering field: 3.6067e-05 NEGF: 0.000231735 NEGF (per intg pt.), intg_pts:2.574833333e-06 90 Self-consistency: 0.000203263 Deposit charge: 0.000696418 Writing at iter: 0.000148835 Total time (write excluded): 0.438940124 ##### Self-Consistent Iteration: 6 ##### Broyden_NormSum_Curr: 1.392807045e-07 Broyden_NormSum_Prev: 7.053838241e-05, Difference: -7.039910171e-05 Broyden max norm: 3.482020074e-08 n_new_in: 0.05322472645 Root Writing regression_test_1/negf/cnt/step0000_iter/iter0006_U.dat Times for: Electrostatics: 0.438136479 Gathering field: 3.0215e-05 NEGF: 0.000233511 NEGF (per intg pt.), intg_pts:2.594566667e-06 90 Self-consistency: 0.000204837 Deposit charge: 0.000671783 Writing at iter: 0.000120693 Total time (write excluded): 0.439276825 Iterations in this step: 7 Avg. max times for: Electrostatics: 0.3782326783 Gather field: 3.723585714e-05 NEGF: 0.0002627007143 NEGF (per intg pt): 2.918896825e-06 Self-consistency: 0.0001895715714 Deposit: 0.0006767791429 Write at iter: 0.0001319978571 Total time (write excluded): 0.3793989656 Total iterations so far: 7 Avg. time over all steps for: Electrostatics: 0.3782326783 99.69259608 % Gather field: 3.723585714e-05 0.009814432964 % NEGF: 0.0002627007143 0.06924128375 % NEGF (per intg pt):2.918896825e-06 Self-Consistency: 0.0001895715714 0.04996628579 % Deposit: 0.0006767791429 0.1783819157 % Write at iter: 0.0001319978571 Total time (write excluded): 0.3793989656 Current: contact, total current: 0 0 contact, total current: 1 0 Root Writing regression_test_1/negf/cnt/step0000_U.dat Root writing current Time for postprocessing dos/current/writing data: 0.000186541 **********************************Resetting Broyden********************************** Broyden parameters are reset to the following: Broyden_Step: 1 Broyden_Scalar: 1 Broyden_fraction: 0.1 Broyden_Max_Norm: 1 Broyden_NormSum_Curr: 1e+10 Broyden_NormSum_Prev: 1e+10 use diagnostics: 0 step: 1 time: 1 step_filename_str: regression_test_1/negf/cnt/step0001 iter_foldername_str: regression_test_1/negf/cnt/step0001_iter/ Directory created with name: regression_test_1/negf/cnt/step0001_iter/ iter_filename_prefix_str: regression_test_1/negf/cnt/step0001_iter/iter common_step_folder_str: regression_test_1/negf/transport_common/step0001 Directory created with name: regression_test_1/negf/transport_common/step0001 ##### Self-Consistent Iteration: 0 ##### Surface name: Gate, solution: 0.5 Updated gate voltage: 0.5 V Vds: 0 V, Vgs: 0.5 V Broyden_NormSum_Curr: 0.2143496048 Broyden_NormSum_Prev: 1e+10, Difference: -1e+10 Broyden max norm: 0.05358740119 n_new_in: 0.04786598633 Root Writing regression_test_1/negf/cnt/step0001_iter/iter0000_U.dat Times for: Electrostatics: 0.523337089 Gathering field: 2.9904e-05 NEGF: 0.00025261 NEGF (per intg pt.), intg_pts:2.806777778e-06 90 Self-consistency: 2.1814e-05 Deposit charge: 0.000695395 Writing at iter: 0.000201359 Total time (write excluded): 0.524336812 ##### Self-Consistent Iteration: 1 ##### Broyden_NormSum_Curr: 0.1915743029 Broyden_NormSum_Prev: 0.2143496048, Difference: -0.02277530181 Broyden max norm: 0.04789357574 n_new_in: 0.002790978687 Root Writing regression_test_1/negf/cnt/step0001_iter/iter0001_U.dat Times for: Electrostatics: 0.525002332 Gathering field: 3.0607e-05 NEGF: 0.000233282 NEGF (per intg pt.), intg_pts:2.592022222e-06 90 Self-consistency: 0.000189788 Deposit charge: 0.000676892 Writing at iter: 0.000141476 Total time (write excluded): 0.526132901 ##### Self-Consistent Iteration: 2 ##### Broyden_NormSum_Curr: 0.3954781905 Broyden_NormSum_Prev: 0.1915743029, Difference: 0.2039038876 Broyden max norm: 0.09886954763 n_new_in: 0.03315654677 Root Writing regression_test_1/negf/cnt/step0001_iter/iter0002_U.dat Times for: Electrostatics: 0.522505101 Gathering field: 2.9332e-05 NEGF: 0.000226903 NEGF (per intg pt.), intg_pts:2.521144444e-06 90 Self-consistency: 0.000202594 Deposit charge: 0.000668784 Writing at iter: 0.000119383 Total time (write excluded): 0.523632714 ##### Self-Consistent Iteration: 3 ##### Broyden_NormSum_Curr: 0.132527663 Broyden_NormSum_Prev: 0.3954781905, Difference: -0.2629505276 Broyden max norm: 0.03313191574 n_new_in: 0.02553489306 Root Writing regression_test_1/negf/cnt/step0001_iter/iter0003_U.dat Times for: Electrostatics: 0.523884418 Gathering field: 2.8341e-05 NEGF: 0.000239873 NEGF (per intg pt.), intg_pts:2.665255556e-06 90 Self-consistency: 0.000173947 Deposit charge: 0.000666798 Writing at iter: 0.000142286 Total time (write excluded): 0.524993377 ##### Self-Consistent Iteration: 4 ##### Broyden_NormSum_Curr: 0.09834232279 Broyden_NormSum_Prev: 0.132527663, Difference: -0.03418534019 Broyden max norm: 0.0245855807 n_new_in: 0.003609379801 Root Writing regression_test_1/negf/cnt/step0001_iter/iter0004_U.dat Times for: Electrostatics: 0.524212563 Gathering field: 3.3155e-05 NEGF: 0.000228778 NEGF (per intg pt.), intg_pts:2.541977778e-06 90 Self-consistency: 0.000200515 Deposit charge: 0.000690919 Writing at iter: 0.000126552 Total time (write excluded): 0.52536593 ##### Self-Consistent Iteration: 5 ##### Broyden_NormSum_Curr: 0.3784108595 Broyden_NormSum_Prev: 0.09834232279, Difference: 0.2800685368 Broyden max norm: 0.09460271488 n_new_in: 0.02101220505 Root Writing regression_test_1/negf/cnt/step0001_iter/iter0005_U.dat Times for: Electrostatics: 0.522634611 Gathering field: 3.1336e-05 NEGF: 0.000227248 NEGF (per intg pt.), intg_pts:2.524977778e-06 90 Self-consistency: 0.000178257 Deposit charge: 0.000681405 Writing at iter: 0.000141424 Total time (write excluded): 0.523752857 ##### Self-Consistent Iteration: 6 ##### Broyden_NormSum_Curr: 0.05537183254 Broyden_NormSum_Prev: 0.3784108595, Difference: -0.323039027 Broyden max norm: 0.01384295814 n_new_in: 0.01879075559 Root Writing regression_test_1/negf/cnt/step0001_iter/iter0006_U.dat Times for: Electrostatics: 0.524358963 Gathering field: 3.3099e-05 NEGF: 0.000264365 NEGF (per intg pt.), intg_pts:2.937388889e-06 90 Self-consistency: 0.000196452 Deposit charge: 0.000688589 Writing at iter: 0.000122811 Total time (write excluded): 0.525541468 ##### Self-Consistent Iteration: 7 ##### Broyden_NormSum_Curr: 0.0106214812 Broyden_NormSum_Prev: 0.05537183254, Difference: -0.04475035134 Broyden max norm: 0.0026553703 n_new_in: 0.01826349529 Root Writing regression_test_1/negf/cnt/step0001_iter/iter0007_U.dat Times for: Electrostatics: 0.524054513 Gathering field: 3.1181e-05 NEGF: 0.000225827 NEGF (per intg pt.), intg_pts:2.509188889e-06 90 Self-consistency: 0.000189233 Deposit charge: 0.000694222 Writing at iter: 0.000119735 Total time (write excluded): 0.525194976 ##### Self-Consistent Iteration: 8 ##### Broyden_NormSum_Curr: 0.002886300233 Broyden_NormSum_Prev: 0.0106214812, Difference: -0.007735180968 Broyden max norm: 0.0007215750582 n_new_in: 0.01837615862 Root Writing regression_test_1/negf/cnt/step0001_iter/iter0008_U.dat Times for: Electrostatics: 0.524225285 Gathering field: 3.2481e-05 NEGF: 0.00023352 NEGF (per intg pt.), intg_pts:2.594666667e-06 90 Self-consistency: 0.000186109 Deposit charge: 0.000676693 Writing at iter: 0.000125674 Total time (write excluded): 0.525354088 ##### Self-Consistent Iteration: 9 ##### Broyden_NormSum_Curr: 8.059863173e-05 Broyden_NormSum_Prev: 0.002886300233, Difference: -0.002805701601 Broyden max norm: 2.014965794e-05 n_new_in: 0.01837309801 Root Writing regression_test_1/negf/cnt/step0001_iter/iter0009_U.dat Times for: Electrostatics: 0.524457697 Gathering field: 3.41e-05 NEGF: 0.000226846 NEGF (per intg pt.), intg_pts:2.520511111e-06 90 Self-consistency: 0.000208338 Deposit charge: 0.000686872 Writing at iter: 0.000139086 Total time (write excluded): 0.525613853 ##### Self-Consistent Iteration: 10 ##### Broyden_NormSum_Curr: 5.53746402e-07 Broyden_NormSum_Prev: 8.059863173e-05, Difference: -8.004488533e-05 Broyden max norm: 1.384366067e-07 n_new_in: 0.01837307684 Root Writing regression_test_1/negf/cnt/step0001_iter/iter0010_U.dat Times for: Electrostatics: 0.524519586 Gathering field: 2.9717e-05 NEGF: 0.000226661 NEGF (per intg pt.), intg_pts:2.518455556e-06 90 Self-consistency: 0.000191727 Deposit charge: 0.000704239 Writing at iter: 0.00045673 Total time (write excluded): 0.52567193 Iterations in this step: 11 Avg. max times for: Electrostatics: 0.5242016239 Gather field: 3.325518182e-05 NEGF: 0.0002363334545 NEGF (per intg pt): 2.625927273e-06 Self-consistency: 0.0001773289091 Deposit: 0.0006846189091 Write at iter: 0.000166956 Total time (write excluded): 0.5253331604 Total iterations so far: 18 Avg. time over all steps for: Electrostatics: 0.4674359228 99.75563441 % Gather field: 3.480322222e-05 0.00742736564 % NEGF: 0.0002465873889 0.05262428541 % NEGF (per intg pt):2.739859877e-06 Self-Consistency: 0.0001820899444 0.03885986729 % Deposit: 0.0006815701111 0.145454073 % Write at iter: 0.0001533611667 Total time (write excluded): 0.4685809735 Current: contact, total current: 0 0 contact, total current: 1 0 Root Writing regression_test_1/negf/cnt/step0001_U.dat Root writing current Time for postprocessing dos/current/writing data: 0.000180558 **********************************Resetting Broyden********************************** Broyden parameters are reset to the following: Broyden_Step: 1 Broyden_Scalar: 1 Broyden_fraction: 0.1 Broyden_Max_Norm: 1 Broyden_NormSum_Curr: 1e+10 Broyden_NormSum_Prev: 1e+10 use diagnostics: 0 avg_mlmg_solve_time: 0 calculated over 2 total steps. High-water FAB megabyte spread across MPI nodes: [190 ... 245] Curent FAB megabyte spread across MPI nodes: [104 ... 158] Total run time 8.785590301 seconds Unused ParmParse Variables: [TOP]::amr.check_file(nvals = 1) :: [ALL_AROUND_METAL_CNT_chk] [TOP]::amr.checkpoint_files_output(nvals = 1) :: [0] [TOP]::amr.plot_file(nvals = 1) :: [ALL_AROUND_METAL_CNT_plt] [TOP]::domain.specify_using_eb2(nvals = 1) :: [0] [TOP]::my_constants.CN_co_l(nvals = 1) :: [2*L_unitcell] [TOP]::my_constants.DV(nvals = 1) :: [0.] [TOP]::my_constants.GO_h(nvals = 3) :: [CN_z, -, 10*dz] [TOP]::my_constants.GO_l(nvals = 1) :: [Ly] [TOP]::my_constants.GO_w(nvals = 1) :: [Lx] [TOP]::my_constants.SV(nvals = 1) :: [0] [TOP]::my_constants.dx(nvals = 1) :: [Lx/nx] [TOP]::my_constants.epsilon_CM(nvals = 1) :: [1.7*epsilon_0] [TOP]::my_constants.epsilon_CN(nvals = 1) :: [epsilon_0] [TOP]::my_constants.epsilon_GO(nvals = 1) :: [1*epsilon_0] [TOP]::my_constants.epsilon_domain(nvals = 1) :: [epsilon_0] [TOP]::my_constants.q(nvals = 1) :: [1.602e-19] [TOP]::my_constants.tiny(nvals = 1) :: [1e-12] [TOP]::restart_step(nvals = 1) :: [0] [TOP]::transport.initialize_inverse_jacobian(nvals = 1) :: [0] AMReX (26.05-3-g4ceb814db7d7) finalized