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 15:23:19 -177.986656 0.775206 BFGS: 1 15:23:19 -178.018439 0.765302 BFGS: 2 15:23:19 -178.137272 0.721358 BFGS: 3 15:23:20 -178.231906 0.677992 BFGS: 4 15:23:21 -178.312573 0.635030 BFGS: 5 15:23:22 -178.385070 0.592366 BFGS: 6 15:23:23 -178.452585 0.549939 BFGS: 7 15:23:24 -178.516793 0.507708 BFGS: 8 15:23:25 -178.578506 0.465650 BFGS: 9 15:23:26 -178.638030 0.423751 BFGS: 10 15:23:28 -178.695362 0.413264 BFGS: 11 15:23:28 -178.750303 0.397257 BFGS: 12 15:23:30 -178.802527 0.373808 BFGS: 13 15:23:31 -178.851617 0.343615 BFGS: 14 15:23:31 -178.897091 0.307208 BFGS: 15 15:23:31 -178.938418 0.264966 BFGS: 16 15:23:32 -178.975023 0.230560 BFGS: 17 15:23:33 -179.006293 0.203694 BFGS: 18 15:23:34 -179.031558 0.170004 BFGS: 19 15:23:35 -179.050074 0.127439 BFGS: 20 15:23:35 -179.060955 0.069912 BFGS: 21 15:23:37 -179.064384 0.070670 BFGS: 22 15:23:37 -179.070975 0.075273 BFGS: 23 15:23:39 -179.073393 0.054526 BFGS: 24 15:23:39 -179.074428 0.028201 BFGS: 25 15:23:39 -179.074915 0.016775 BFGS: 26 15:23:40 -179.075232 0.009447 BFGS: 27 15:23:40 -179.075315 0.005595 BFGS: 28 15:23:41 -179.075327 0.003420 BFGS: 29 15:23:42 -179.075331 0.003147 BFGS: 30 15:23:43 -179.075336 0.003376 BFGS: 31 15:23:43 -179.075339 0.003799 BFGS: 32 15:23:44 -179.075340 0.004080 BFGS: 33 15:23:44 -179.075341 0.004205 BFGS: 34 15:23:44 -179.075343 0.004285 BFGS: 35 15:23:44 -179.075347 0.004187 BFGS: 36 15:23:45 -179.075352 0.003704 BFGS: 37 15:23:46 -179.075359 0.003906 BFGS: 38 15:23:46 -179.075366 0.003500 BFGS: 39 15:23:46 -179.075372 0.002784 BFGS: 40 15:23:46 -179.075378 0.002670 BFGS: 41 15:23:47 -179.075383 0.001596 BFGS: 42 15:23:47 -179.075385 0.000934 BFGS: 43 15:23:48 -179.075385 0.000293 BFGS: 44 15:23:49 -179.075385 0.000080 BFGS: 45 15:23:50 -179.075385 0.000032 BFGS: 46 15:23:51 -179.075385 0.000011 BFGS: 47 15:23:52 -179.075385 0.000003 BFGS: 48 15:23:53 -179.075385 0.000001 BFGS: 49 15:23:53 -179.075385 0.000001 BFGS: 50 15:23:54 -179.075385 0.000000 BFGS: 51 15:23:55 -179.075385 0.000000 BFGS: 52 15:23:56 -179.075385 0.000000 BFGS: 53 15:23:56 -179.075385 0.000000 Minimization converged after 53 steps. Maximum force component: 6.175956220048209e-09 eV/Angstrom Maximum stress component: 1.3242482460126646e-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 0.00000000e+00] [2.40881360e-01 2.40881367e-01 0.00000000e+00] [2.40881360e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.40881367e-01 3.12845312e-36] [7.59118633e-01 7.59118640e-01 0.00000000e+00] [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([[9.976411592849777, 1.5695901766950972e-18, -5.956770008067435e-38], [-4.9882057964248885, 8.639825878017481, 3.439811671149849e-37], [-5.477605002032659e-37, 1.211556993356603e-36, 10.143939409355472]]) forces = [[-2.86927123e-31 3.54980253e-31 -2.87581121e-10] [-3.27916712e-31 -3.43992843e-47 -2.87581121e-10] [ 2.04947945e-31 -3.54980253e-31 2.87581121e-10] [-5.53359451e-31 3.90478279e-31 2.87581121e-10] [-6.17595622e-09 -9.71593026e-28 3.68757348e-47] [ 3.08797811e-09 -5.34853498e-09 -2.12943563e-46] [ 3.08797811e-09 5.34853498e-09 1.76067828e-46] [ 6.17595622e-09 9.71593026e-28 -4.16779022e-32] [-3.08797811e-09 5.34853498e-09 2.12943563e-46] [-3.08797811e-09 -5.34853498e-09 -1.76067828e-46] [-4.18600375e-26 -9.20625106e-10 -3.34796028e-47] [ 7.97284729e-10 4.60312553e-10 1.19793304e-47] [-7.97284729e-10 4.60312553e-10 2.15002723e-47] [ 4.18600375e-26 9.20625106e-10 3.34796028e-47] [-7.97284729e-10 -4.60312553e-10 -1.19793304e-47] [ 7.97284729e-10 -4.60312553e-10 1.66711609e-31] [-2.86482219e-09 -4.51006844e-28 3.20469182e-09] [ 1.43241110e-09 -2.48100879e-09 3.20469182e-09] [ 1.43241110e-09 2.48100879e-09 3.20469182e-09] [ 2.86482219e-09 4.51290829e-28 3.20469182e-09] [-1.43241110e-09 2.48100879e-09 3.20469182e-09] [-1.43241110e-09 -2.48100879e-09 3.20469182e-09] [ 1.43241110e-09 -2.48100879e-09 -3.20469182e-09] [-2.86482219e-09 -4.51432821e-28 -3.20469182e-09] [ 1.43241110e-09 2.48100879e-09 -3.20469182e-09] [-1.43241110e-09 2.48100879e-09 -3.20469182e-09] [ 2.86482219e-09 4.50154892e-28 -3.20469182e-09] [-1.43241110e-09 -2.48100879e-09 -3.20469182e-09] [-6.34328589e-26 2.21430405e-09 -1.46654106e-09] [-1.91764356e-09 -1.10715203e-09 -1.46654106e-09] [ 1.91764356e-09 -1.10715203e-09 -1.46654106e-09] [ 6.34328589e-26 -2.21430405e-09 -1.46654106e-09] [ 1.91764356e-09 1.10715203e-09 -1.46654106e-09] [-1.91764356e-09 1.10715203e-09 -1.46654106e-09] [ 1.91764356e-09 1.10715203e-09 1.46654106e-09] [ 6.34328589e-26 -2.21430405e-09 1.46654106e-09] [-1.91764356e-09 1.10715203e-09 1.46654106e-09] [-1.91764356e-09 -1.10715203e-09 1.46654106e-09] [ 1.94451336e-25 2.21430405e-09 1.46654106e-09] [ 1.91764356e-09 -1.10715203e-09 1.46654106e-09]] stress = [-3.79608580e-11 -3.79608580e-11 1.32424825e-10 9.37599925e-35 1.62397071e-34 1.05972623e-27] energy per atom = -4.406149911839785 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0