element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 09:40:00 -110.441466 7.754049 BFGS: 1 09:40:00 -111.652800 2.196310 BFGS: 2 09:40:00 -111.875585 2.030279 BFGS: 3 09:40:00 -111.961391 1.925498 BFGS: 4 09:40:00 -112.062608 1.766883 BFGS: 5 09:40:00 -112.152642 1.608575 BFGS: 6 09:40:00 -112.235647 1.450713 BFGS: 7 09:40:00 -112.312083 1.293802 BFGS: 8 09:40:00 -112.381781 1.138199 BFGS: 9 09:40:00 -112.444530 0.984170 BFGS: 10 09:40:00 -112.500195 0.831912 BFGS: 11 09:40:00 -112.548732 0.681578 BFGS: 12 09:40:00 -112.590170 0.533287 BFGS: 13 09:40:00 -112.624598 0.468834 BFGS: 14 09:40:00 -112.652166 0.455796 BFGS: 15 09:40:00 -112.673108 0.440414 BFGS: 16 09:40:00 -112.687815 0.421782 BFGS: 17 09:40:00 -112.697126 0.397782 BFGS: 18 09:40:00 -112.702544 0.373825 BFGS: 19 09:40:00 -112.710949 0.336278 BFGS: 20 09:40:00 -112.721758 0.363827 BFGS: 21 09:40:00 -112.734237 0.368256 BFGS: 22 09:40:00 -112.747742 0.349914 BFGS: 23 09:40:00 -112.761436 0.312151 BFGS: 24 09:40:00 -112.774330 0.256976 BFGS: 25 09:40:00 -112.785325 0.185497 BFGS: 26 09:40:00 -112.793250 0.148771 BFGS: 27 09:40:00 -112.796768 0.136490 BFGS: 28 09:40:00 -112.797093 0.128664 BFGS: 29 09:40:00 -112.798589 0.070753 BFGS: 30 09:40:00 -112.799199 0.049228 BFGS: 31 09:40:00 -112.799975 0.021294 BFGS: 32 09:40:00 -112.800149 0.005416 BFGS: 33 09:40:01 -112.800172 0.001526 BFGS: 34 09:40:01 -112.800172 0.000613 BFGS: 35 09:40:01 -112.800172 0.000354 BFGS: 36 09:40:01 -112.800172 0.000107 BFGS: 37 09:40:01 -112.800172 0.000015 BFGS: 38 09:40:01 -112.800172 0.000002 BFGS: 39 09:40:01 -112.800172 0.000000 BFGS: 40 09:40:01 -112.800172 0.000000 BFGS: 41 09:40:01 -112.800172 0.000000 Minimization converged after 41 steps. Maximum force component: 3.5949309284619146e-09 eV/Angstrom Maximum stress component: 2.518298221512691e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.25 0.25 0.16534748] [0.75 0.75 0.16534748] [0.75 0.25 0.83465252] [0.25 0.75 0.83465252] [0.75 0.75 0.83465252] [0.25 0.25 0.83465252] [0.25 0.75 0.16534748] [0.75 0.25 0.16534748] [1. 0.8476439 0.67802395] [1. 0.1523561 0.67802395] [1. 0.8476439 0.32197605] [1. 0.1523561 0.32197605] [0.5 0.3476439 0.67802395] [0.5 0.6523561 0.67802395] [0.5 0.3476439 0.32197605] [0.5 0.6523561 0.32197605]] cellpar = Cell([[4.897463229045757, 2.1998154700385345e-36, 0.0], [-9.075668200269441e-38, 5.285557506379904, 0.0], [0.0, 0.0, 4.473390902289852]]) forces = [[ 1.93170864e-30 -5.21196210e-31 2.88492518e-09] [-1.66006211e-31 -5.21196210e-31 2.88492518e-09] [-2.41463580e-30 -2.60598105e-31 -2.88492518e-09] [ 1.93170864e-30 -7.81794315e-31 -2.88492518e-09] [-1.88643422e-30 -5.21196210e-31 -2.88492518e-09] [ 0.00000000e+00 0.00000000e+00 -2.88492518e-09] [ 2.41463580e-30 3.90897157e-31 2.88492518e-09] [ 1.93170864e-30 -2.60598105e-31 2.88492518e-09] [-6.17274531e-47 3.59493093e-09 1.68860885e-09] [ 6.17274531e-47 -3.59493093e-09 1.68860885e-09] [-2.41463580e-31 3.59493093e-09 -1.68860885e-09] [ 3.62195370e-31 -3.59493093e-09 -1.68860885e-09] [-6.17274531e-47 3.59493093e-09 1.68860885e-09] [ 6.17274531e-47 -3.59493093e-09 1.68860885e-09] [ 4.82927160e-31 3.59493093e-09 -1.68860885e-09] [ 2.41463580e-31 -3.59493093e-09 -1.68860885e-09]] stress = [ 2.51829822e-10 1.31120783e-10 -4.81151902e-11 0.00000000e+00 0.00000000e+00 1.70169457e-48] energy per atom = -7.050010779971164 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 09:40:07 -104.813184 8.107602 BFGS: 1 09:40:07 -107.341415 4.025699 BFGS: 2 09:40:07 -108.682658 2.405459 BFGS: 3 09:40:07 -109.489790 1.061867 BFGS: 4 09:40:07 -109.681837 0.786346 BFGS: 5 09:40:07 -109.700328 0.746782 BFGS: 6 09:40:07 -109.741971 0.648231 BFGS: 7 09:40:07 -109.781814 0.556450 BFGS: 8 09:40:07 -109.819729 0.552621 BFGS: 9 09:40:07 -109.854603 0.512284 BFGS: 10 09:40:07 -109.884237 0.419703 BFGS: 11 09:40:07 -109.906412 0.285178 BFGS: 12 09:40:07 -109.919554 0.215912 BFGS: 13 09:40:07 -109.923862 0.280157 BFGS: 14 09:40:07 -109.926163 0.285863 BFGS: 15 09:40:07 -109.935572 0.259290 BFGS: 16 09:40:07 -109.944924 0.246400 BFGS: 17 09:40:07 -109.953615 0.202885 BFGS: 18 09:40:07 -109.957757 0.080570 BFGS: 19 09:40:08 -109.958301 0.020308 BFGS: 20 09:40:08 -109.958366 0.002312 BFGS: 21 09:40:08 -109.958367 0.000442 BFGS: 22 09:40:08 -109.958367 0.000093 BFGS: 23 09:40:08 -109.958367 0.000015 BFGS: 24 09:40:08 -109.958367 0.000004 BFGS: 25 09:40:08 -109.958367 0.000001 BFGS: 26 09:40:08 -109.958367 0.000000 BFGS: 27 09:40:08 -109.958367 0.000000 BFGS: 28 09:40:08 -109.958367 0.000000 BFGS: 29 09:40:08 -109.958367 0.000000 Minimization converged after 29 steps. Maximum force component: 3.6202688534556293e-09 eV/Angstrom Maximum stress component: 2.023709486785039e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.50000000e-01 2.50000000e-01 1.09167028e-01] [7.50000000e-01 7.50000000e-01 1.09167028e-01] [7.50000000e-01 2.50000000e-01 8.90832972e-01] [2.50000000e-01 7.50000000e-01 8.90832972e-01] [7.50000000e-01 7.50000000e-01 8.90832972e-01] [2.50000000e-01 2.50000000e-01 8.90832972e-01] [2.50000000e-01 7.50000000e-01 1.09167028e-01] [7.50000000e-01 2.50000000e-01 1.09167028e-01] [9.03851199e-17 1.41767194e-01 7.94656400e-01] [9.03851199e-17 8.58232806e-01 7.94656400e-01] [9.03851199e-17 1.41767194e-01 2.05343600e-01] [9.03851199e-17 8.58232806e-01 2.05343600e-01] [5.00000000e-01 6.41767194e-01 7.94656400e-01] [5.00000000e-01 3.58232806e-01 7.94656400e-01] [5.00000000e-01 6.41767194e-01 2.05343600e-01] [5.00000000e-01 3.58232806e-01 2.05343600e-01]] cellpar = Cell([[4.8573299377591255, 1.0041982763075124e-36, 0.0], [2.7780000617662118e-36, 5.279619210676938, 0.0], [0.0, 0.0, 6.79787435620824]]) forces = [[ 4.78969711e-31 4.88072483e-32 1.61922311e-09] [-4.64001908e-30 1.78959910e-31 1.61922311e-09] [ 5.38840925e-31 2.60305324e-31 -1.61922311e-09] [ 1.91587885e-30 3.96086381e-67 -1.61922311e-09] [-5.98712139e-31 1.95228993e-31 -1.61922311e-09] [-2.39484856e-30 3.25381655e-31 -1.61922311e-09] [-9.57939423e-31 -2.60305324e-31 1.61922311e-09] [ 3.23304555e-30 2.60305324e-31 1.61922311e-09] [ 1.90489251e-45 3.62026885e-09 9.37280545e-10] [-1.90489251e-45 -3.62026885e-09 9.37280545e-10] [-1.19742428e-31 3.62026885e-09 -9.37280545e-10] [-1.90489251e-45 -3.62026885e-09 -9.37280545e-10] [ 1.90489251e-45 3.62026885e-09 9.37280545e-10] [-1.90489251e-45 -3.62026885e-09 9.37280545e-10] [-4.78969711e-31 3.62026885e-09 -9.37280545e-10] [-1.90489251e-45 -3.62026885e-09 -9.37280545e-10]] stress = [ 2.02370949e-10 -9.16429757e-11 4.89724618e-12 0.00000000e+00 0.00000000e+00 -1.63451427e-46] energy per atom = -6.87239792609192 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1