element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:27:45 -73.308281 0.777529 BFGS: 1 16:27:45 -73.363807 0.597817 BFGS: 2 16:27:45 -73.436125 0.310577 BFGS: 3 16:27:46 -73.446786 0.269954 BFGS: 4 16:27:46 -73.481120 0.235816 BFGS: 5 16:27:46 -73.484131 0.227623 BFGS: 6 16:27:46 -73.505365 0.141300 BFGS: 7 16:27:46 -73.512491 0.115888 BFGS: 8 16:27:47 -73.514931 0.101739 BFGS: 9 16:27:47 -73.519311 0.063638 BFGS: 10 16:27:47 -73.520143 0.069608 BFGS: 11 16:27:47 -73.521074 0.070065 BFGS: 12 16:27:48 -73.522081 0.069916 BFGS: 13 16:27:48 -73.523329 0.073181 BFGS: 14 16:27:48 -73.524349 0.080362 BFGS: 15 16:27:49 -73.525247 0.088514 BFGS: 16 16:27:49 -73.526263 0.094541 BFGS: 17 16:27:49 -73.527723 0.094948 BFGS: 18 16:27:49 -73.529419 0.083061 BFGS: 19 16:27:49 -73.530687 0.060968 BFGS: 20 16:27:49 -73.531247 0.045502 BFGS: 21 16:27:50 -73.531456 0.037610 BFGS: 22 16:27:50 -73.531675 0.032825 BFGS: 23 16:27:50 -73.532113 0.050719 BFGS: 24 16:27:50 -73.533006 0.073479 BFGS: 25 16:27:50 -73.534772 0.092865 BFGS: 26 16:27:50 -73.536803 0.091794 BFGS: 27 16:27:50 -73.538818 0.073853 BFGS: 28 16:27:51 -73.540520 0.042722 BFGS: 29 16:27:51 -73.541152 0.019672 BFGS: 30 16:27:51 -73.541223 0.015844 BFGS: 31 16:27:51 -73.541248 0.014023 BFGS: 32 16:27:51 -73.541256 0.013552 BFGS: 33 16:27:51 -73.541284 0.012227 BFGS: 34 16:27:51 -73.541328 0.017758 BFGS: 35 16:27:51 -73.541439 0.030253 BFGS: 36 16:27:51 -73.541654 0.042604 BFGS: 37 16:27:52 -73.541997 0.046399 BFGS: 38 16:27:52 -73.542314 0.031314 BFGS: 39 16:27:52 -73.542439 0.009467 BFGS: 40 16:27:52 -73.542455 0.003713 BFGS: 41 16:27:52 -73.542456 0.003463 BFGS: 42 16:27:52 -73.542457 0.003362 BFGS: 43 16:27:52 -73.542458 0.003177 BFGS: 44 16:27:52 -73.542462 0.002962 BFGS: 45 16:27:52 -73.542470 0.004288 BFGS: 46 16:27:52 -73.542485 0.006005 BFGS: 47 16:27:52 -73.542502 0.005619 BFGS: 48 16:27:52 -73.542511 0.002862 BFGS: 49 16:27:53 -73.542513 0.000688 BFGS: 50 16:27:53 -73.542513 0.000149 BFGS: 51 16:27:53 -73.542513 0.000052 BFGS: 52 16:27:53 -73.542513 0.000013 BFGS: 53 16:27:53 -73.542513 0.000001 BFGS: 54 16:27:53 -73.542513 0.000000 BFGS: 55 16:27:53 -73.542513 0.000000 BFGS: 56 16:27:53 -73.542513 0.000000 BFGS: 57 16:27:53 -73.542513 0.000000 Minimization converged after 57 steps. Maximum force component: 4.420762382897903e-09 eV/Angstrom Maximum stress component: 7.248654287603736e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.41903692e-01 4.09257904e-34 8.79244555e-01] [5.80963084e-02 2.04628952e-34 1.20755445e-01] [4.41903692e-01 5.00000000e-01 8.79244555e-01] [5.58096308e-01 5.00000000e-01 1.20755445e-01] [4.42084271e-01 1.43240266e-33 6.54350777e-01] [5.57915729e-01 9.20830284e-34 3.45649223e-01] [9.42084271e-01 5.00000000e-01 6.54350777e-01] [5.79157286e-02 5.00000000e-01 3.45649223e-01] [7.86546386e-01 0.00000000e+00 6.79396326e-02] [2.13453614e-01 1.02314476e-33 9.32060367e-01] [2.86546386e-01 5.00000000e-01 6.79396326e-02] [7.13453614e-01 5.00000000e-01 9.32060367e-01] [2.83773773e-01 6.13886856e-34 5.71972425e-01] [7.16226227e-01 7.16201332e-34 4.28027575e-01] [7.83773773e-01 5.00000000e-01 5.71972425e-01] [2.16226227e-01 5.00000000e-01 4.28027575e-01]] cellpar = Cell([[14.138680227304583, 6.88041347691741e-18, 0.003355426082424596], [1.9541080461364994e-18, 3.764726204353559, -3.911389981374855e-18], [0.7733530607813157, -6.097222645440068e-18, 6.208956477090028]]) forces = [[-1.73689280e-09 2.95191559e-27 -3.64224777e-09] [ 1.73689280e-09 -2.95191559e-27 3.64224777e-09] [-1.73689280e-09 2.95191559e-27 -3.64224777e-09] [ 1.73689280e-09 -2.95191559e-27 3.64224777e-09] [-7.57541346e-10 2.31371933e-27 -2.57282863e-09] [ 7.57541346e-10 -2.31371933e-27 2.57282863e-09] [-7.57541346e-10 2.31371933e-27 -2.57282863e-09] [ 7.57541346e-10 -2.31371933e-27 2.57282863e-09] [-4.42076238e-09 -7.40974463e-28 -1.35369607e-09] [ 4.42076238e-09 7.40974463e-28 1.35369607e-09] [-4.42076238e-09 -7.40974463e-28 -1.35369607e-09] [ 4.42076238e-09 7.40974463e-28 1.35369607e-09] [ 4.88921656e-10 1.49422364e-27 -1.20479287e-09] [-4.88921656e-10 -1.49422364e-27 1.20479287e-09] [ 4.88921656e-10 1.49422364e-27 -1.20479287e-09] [-4.88921656e-10 -1.49422364e-27 1.20479287e-09]] stress = [-2.88487057e-11 -7.24865429e-11 -4.14493156e-11 -2.47182031e-29 4.84477062e-11 1.20031595e-29] energy per atom = -4.596407066662919 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0