element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 10:52:10 -177.986656 0.775206 BFGS: 1 10:52:10 -178.018439 0.765302 BFGS: 2 10:52:11 -178.137272 0.721358 BFGS: 3 10:52:11 -178.231906 0.677992 BFGS: 4 10:52:12 -178.312573 0.635030 BFGS: 5 10:52:12 -178.385070 0.592366 BFGS: 6 10:52:12 -178.452585 0.549939 BFGS: 7 10:52:13 -178.516793 0.507708 BFGS: 8 10:52:13 -178.578506 0.465650 BFGS: 9 10:52:13 -178.638030 0.423751 BFGS: 10 10:52:14 -178.695362 0.413264 BFGS: 11 10:52:14 -178.750303 0.397257 BFGS: 12 10:52:15 -178.802527 0.373808 BFGS: 13 10:52:15 -178.851617 0.343615 BFGS: 14 10:52:15 -178.897091 0.307208 BFGS: 15 10:52:16 -178.938418 0.264966 BFGS: 16 10:52:16 -178.975023 0.230560 BFGS: 17 10:52:17 -179.006293 0.203694 BFGS: 18 10:52:17 -179.031558 0.170004 BFGS: 19 10:52:17 -179.050074 0.127439 BFGS: 20 10:52:18 -179.060955 0.069912 BFGS: 21 10:52:18 -179.064384 0.070670 BFGS: 22 10:52:19 -179.070975 0.075273 BFGS: 23 10:52:19 -179.073393 0.054526 BFGS: 24 10:52:20 -179.074428 0.028201 BFGS: 25 10:52:20 -179.074915 0.016775 BFGS: 26 10:52:21 -179.075232 0.009447 BFGS: 27 10:52:21 -179.075315 0.005595 BFGS: 28 10:52:22 -179.075327 0.003420 BFGS: 29 10:52:23 -179.075331 0.003147 BFGS: 30 10:52:23 -179.075336 0.003376 BFGS: 31 10:52:24 -179.075339 0.003799 BFGS: 32 10:52:24 -179.075340 0.004080 BFGS: 33 10:52:25 -179.075341 0.004205 BFGS: 34 10:52:26 -179.075343 0.004285 BFGS: 35 10:52:26 -179.075347 0.004187 BFGS: 36 10:52:27 -179.075352 0.003704 BFGS: 37 10:52:28 -179.075359 0.003906 BFGS: 38 10:52:28 -179.075366 0.003500 BFGS: 39 10:52:29 -179.075372 0.002784 BFGS: 40 10:52:30 -179.075378 0.002670 BFGS: 41 10:52:30 -179.075383 0.001596 BFGS: 42 10:52:31 -179.075385 0.000934 BFGS: 43 10:52:32 -179.075385 0.000293 BFGS: 44 10:52:33 -179.075385 0.000080 BFGS: 45 10:52:34 -179.075385 0.000032 BFGS: 46 10:52:35 -179.075385 0.000011 BFGS: 47 10:52:35 -179.075385 0.000003 BFGS: 48 10:52:36 -179.075385 0.000001 BFGS: 49 10:52:37 -179.075385 0.000001 BFGS: 50 10:52:37 -179.075385 0.000000 BFGS: 51 10:52:38 -179.075385 0.000000 BFGS: 52 10:52:39 -179.075385 0.000000 BFGS: 53 10:52:39 -179.075385 0.000000 Minimization converged after 53 steps. Maximum force component: 6.175949067356053e-09 eV/Angstrom Maximum stress component: 1.3242453251104056e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.13301414e-01] [6.66666663e-01 3.33333337e-01 6.13301414e-01] [6.66666663e-01 3.33333337e-01 3.86698586e-01] [3.33333330e-01 6.66666670e-01 3.86698586e-01] [7.59118633e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.59118640e-01 6.70158472e-37] [2.40881360e-01 2.40881367e-01 1.42410673e-36] [2.40881360e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.40881367e-01 1.72734527e-36] [7.59118633e-01 7.59118640e-01 6.72567672e-37] [8.67554435e-01 7.35108881e-01 5.00000000e-01] [2.64891119e-01 1.32445565e-01 5.00000000e-01] [8.67554435e-01 1.32445565e-01 5.00000000e-01] [1.32445558e-01 2.64891126e-01 5.00000000e-01] [7.35108874e-01 8.67554442e-01 5.00000000e-01] [1.32445558e-01 8.67554442e-01 5.00000000e-01] [3.80461439e-01 3.33333361e-09 8.14005042e-01] [9.99999997e-01 3.80461445e-01 8.14005042e-01] [6.19538555e-01 6.19538561e-01 8.14005042e-01] [6.19538555e-01 3.33333361e-09 8.14005042e-01] [9.99999997e-01 6.19538561e-01 8.14005042e-01] [3.80461439e-01 3.80461445e-01 8.14005042e-01] [9.99999997e-01 3.80461445e-01 1.85994958e-01] [3.80461439e-01 3.33333361e-09 1.85994958e-01] [6.19538555e-01 6.19538561e-01 1.85994958e-01] [9.99999997e-01 6.19538561e-01 1.85994958e-01] [6.19538555e-01 3.33333361e-09 1.85994958e-01] [3.80461439e-01 3.80461445e-01 1.85994958e-01] [7.91167849e-01 5.82335707e-01 6.87986942e-01] [4.17664293e-01 2.08832151e-01 6.87986942e-01] [7.91167849e-01 2.08832151e-01 6.87986942e-01] [2.08832145e-01 4.17664299e-01 6.87986942e-01] [5.82335701e-01 7.91167855e-01 6.87986942e-01] [2.08832145e-01 7.91167855e-01 6.87986942e-01] [5.82335701e-01 7.91167855e-01 3.12013058e-01] [2.08832145e-01 4.17664299e-01 3.12013058e-01] [2.08832145e-01 7.91167855e-01 3.12013058e-01] [4.17664293e-01 2.08832151e-01 3.12013058e-01] [7.91167849e-01 5.82335707e-01 3.12013058e-01] [7.91167849e-01 2.08832151e-01 3.12013058e-01]] cellpar = Cell([[9.976411592849768, 1.098023664757774e-18, 2.2337030899977705e-37], [-4.988205796424884, 8.639825878017483, 3.193569841256412e-37], [2.6219210414150355e-37, -1.5918004892894664e-37, 10.14393940935547]]) forces = [[ 4.71380273e-31 -4.61474329e-31 -2.87601919e-10] [-3.27916712e-31 4.47699648e-48 -2.87601919e-10] [-3.27916712e-31 5.67968405e-31 2.87601919e-10] [ 9.01770957e-31 -4.41383694e-48 2.87601919e-10] [-6.17594907e-09 -6.80021199e-28 3.33423218e-31] [ 3.08797453e-09 -5.34852878e-09 3.33423218e-31] [ 3.08797453e-09 5.34852878e-09 -1.66711609e-31] [ 6.17594907e-09 6.80021199e-28 -3.33423218e-31] [-3.08797453e-09 5.34852878e-09 -3.33423218e-31] [-3.08797453e-09 -5.34852878e-09 1.66711609e-31] [-1.98498542e-25 -9.20654391e-10 -4.59315781e-47] [ 7.97310090e-10 4.60327195e-10 -1.04194756e-32] [-7.97310090e-10 4.60327195e-10 -2.08389511e-32] [ 1.98498542e-25 9.20654391e-10 4.59315781e-47] [-7.97310090e-10 -4.60327195e-10 -4.08174384e-47] [ 7.97310090e-10 -4.60327195e-10 -4.16779022e-32] [-2.86480914e-09 -3.15129091e-28 3.20469135e-09] [ 1.43240457e-09 -2.48099749e-09 3.20469135e-09] [ 1.43240457e-09 2.48099749e-09 3.20469135e-09] [ 2.86480914e-09 3.14596620e-28 3.20469135e-09] [-1.43240457e-09 2.48099749e-09 3.20469135e-09] [-1.43240457e-09 -2.48099749e-09 3.20469135e-09] [ 1.43240457e-09 -2.48099749e-09 -3.20469135e-09] [-2.86480914e-09 -3.15484071e-28 -3.20469135e-09] [ 1.43240457e-09 2.48099749e-09 -3.20469135e-09] [-1.43240457e-09 2.48099749e-09 -3.20469135e-09] [ 2.86480914e-09 3.14880605e-28 -3.20469135e-09] [-1.43240457e-09 -2.48099749e-09 -3.20469135e-09] [-9.77573708e-26 2.21431005e-09 -1.46655771e-09] [-1.91764876e-09 -1.10715503e-09 -1.46655771e-09] [ 1.91764876e-09 -1.10715503e-09 -1.46655771e-09] [-5.79487401e-26 -2.21431005e-09 -1.46655771e-09] [ 1.91764876e-09 1.10715503e-09 -1.46655771e-09] [-1.91764876e-09 1.10715503e-09 -1.46655771e-09] [ 1.91764876e-09 1.10715503e-09 1.46655771e-09] [-5.79487401e-26 -2.21431005e-09 1.46655771e-09] [-1.91764876e-09 1.10715503e-09 1.46655771e-09] [-1.91764876e-09 -1.10715503e-09 1.46655771e-09] [ 5.79487401e-26 2.21431005e-09 1.46655771e-09] [ 1.91764876e-09 -1.10715503e-09 1.46655771e-09]] stress = [-3.79614065e-11 -3.79614065e-11 1.32424533e-10 7.50079940e-34 1.29917657e-33 -1.03958273e-26] energy per atom = -4.406149911839781 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0