element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_63_defg_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'z3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6444', '1.0811766', '0.93911493', '0.21216613', '0.8413267', '0.452511', '0.19886684', '0.87098576', '0.83557118', '0.13445924', '0.57489414'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.21216613 0. 0. ] [0. 0.8413267 0.452511 ] [0.19886684 0.87098576 0.25 ] [0.83557118 0.13445924 0.57489414]] spacegroup = 63 cell = [[9.6444, 0, 0], [0, 10.4273, 0], [0, 0, 9.0572]] ========================================= Step Time Energy fmax BFGS: 0 16:05:26 -311.351861 2.230058 BFGS: 1 16:05:26 -311.320644 2.059283 BFGS: 2 16:05:27 -311.648998 0.671980 BFGS: 3 16:05:28 -311.714467 0.661502 BFGS: 4 16:05:29 -311.762521 0.328424 BFGS: 5 16:05:29 -311.805796 0.226347 BFGS: 6 16:05:29 -311.819752 0.175305 BFGS: 7 16:05:31 -311.829980 0.177046 BFGS: 8 16:05:31 -311.842990 0.162297 BFGS: 9 16:05:31 -311.859054 0.158728 BFGS: 10 16:05:32 -311.869220 0.127278 BFGS: 11 16:05:33 -311.871765 0.130208 BFGS: 12 16:05:33 -311.872430 0.126631 BFGS: 13 16:05:34 -311.873187 0.116915 BFGS: 14 16:05:34 -311.874782 0.099711 BFGS: 15 16:05:35 -311.878512 0.123138 BFGS: 16 16:05:36 -311.884329 0.137620 BFGS: 17 16:05:36 -311.889964 0.104963 BFGS: 18 16:05:37 -311.895193 0.088216 BFGS: 19 16:05:38 -311.899366 0.088161 BFGS: 20 16:05:39 -311.901966 0.078926 BFGS: 21 16:05:39 -311.905650 0.079555 BFGS: 22 16:05:40 -311.909634 0.124170 BFGS: 23 16:05:40 -311.914521 0.158498 BFGS: 24 16:05:41 -311.919134 0.159596 BFGS: 25 16:05:41 -311.926287 0.161391 BFGS: 26 16:05:42 -311.939295 0.246124 BFGS: 27 16:05:42 -311.953857 0.341083 BFGS: 28 16:05:43 -311.934738 0.979990 BFGS: 29 16:05:44 -312.002358 0.388760 BFGS: 30 16:05:44 -312.017303 0.326990 BFGS: 31 16:05:45 -312.023928 0.170243 BFGS: 32 16:05:45 -312.025389 0.242837 BFGS: 33 16:05:46 -312.027381 0.223334 BFGS: 34 16:05:46 -312.030423 0.207945 BFGS: 35 16:05:47 -312.038007 0.187193 BFGS: 36 16:05:47 -312.043500 0.186965 BFGS: 37 16:05:48 -312.046945 0.205201 BFGS: 38 16:05:49 -312.048387 0.214827 BFGS: 39 16:05:49 -312.050852 0.225645 BFGS: 40 16:05:50 -312.055699 0.233767 BFGS: 41 16:05:50 -312.061455 0.235733 BFGS: 42 16:05:51 -312.067990 0.233919 BFGS: 43 16:05:51 -312.075065 0.229964 BFGS: 44 16:05:51 -312.082489 0.224508 BFGS: 45 16:05:51 -312.090106 0.218014 BFGS: 46 16:05:51 -312.097787 0.210741 BFGS: 47 16:05:51 -312.105419 0.202902 BFGS: 48 16:05:51 -312.112908 0.194632 BFGS: 49 16:05:51 -312.120177 0.186050 BFGS: 50 16:05:52 -312.127164 0.177239 BFGS: 51 16:05:52 -312.133823 0.168249 BFGS: 52 16:05:52 -312.140116 0.159136 BFGS: 53 16:05:52 -312.146018 0.149925 BFGS: 54 16:05:52 -312.151508 0.140648 BFGS: 55 16:05:52 -312.156571 0.131569 BFGS: 56 16:05:52 -312.161198 0.130116 BFGS: 57 16:05:52 -312.165380 0.128573 BFGS: 58 16:05:52 -312.169111 0.126951 BFGS: 59 16:05:52 -312.172388 0.125245 BFGS: 60 16:05:53 -312.175208 0.123457 BFGS: 61 16:05:53 -312.177570 0.121569 BFGS: 62 16:05:53 -312.180107 0.137160 BFGS: 63 16:05:53 -312.181858 0.138966 BFGS: 64 16:05:53 -312.183794 0.132827 BFGS: 65 16:05:53 -312.185448 0.138152 BFGS: 66 16:05:53 -312.186904 0.132051 BFGS: 67 16:05:53 -312.188144 0.137249 BFGS: 68 16:05:53 -312.189210 0.132285 BFGS: 69 16:05:53 -312.190083 0.136591 BFGS: 70 16:05:54 -312.190788 0.130040 BFGS: 71 16:05:54 -312.191185 0.133635 BFGS: 72 16:05:54 -312.191668 0.126523 BFGS: 73 16:05:54 -312.192173 0.126716 BFGS: 74 16:05:54 -312.193379 0.121390 BFGS: 75 16:05:54 -312.195076 0.118867 BFGS: 76 16:05:54 -312.197407 0.120150 BFGS: 77 16:05:54 -312.198985 0.123964 BFGS: 78 16:05:54 -312.200135 0.133497 BFGS: 79 16:05:54 -312.200438 0.135505 BFGS: 80 16:05:54 -312.200623 0.138277 BFGS: 81 16:05:55 -312.200770 0.139320 BFGS: 82 16:05:55 -312.200876 0.142022 BFGS: 83 16:05:55 -312.200915 0.142310 BFGS: 84 16:05:55 -312.201010 0.145364 BFGS: 85 16:05:55 -312.201099 0.146654 BFGS: 86 16:05:55 -312.201348 0.149204 BFGS: 87 16:05:56 -312.201867 0.151766 BFGS: 88 16:05:57 -312.203133 0.153634 BFGS: 89 16:05:59 -312.205444 0.150881 BFGS: 90 16:05:59 -312.209613 0.138792 BFGS: 91 16:06:00 -312.216469 0.109761 BFGS: 92 16:06:01 -312.221825 0.095057 BFGS: 93 16:06:02 -312.225721 0.071998 BFGS: 94 16:06:03 -312.227488 0.051817 BFGS: 95 16:06:04 -312.228372 0.031246 BFGS: 96 16:06:05 -312.228641 0.009980 BFGS: 97 16:06:06 -312.228587 0.007926 BFGS: 98 16:06:06 -312.228565 0.007658 BFGS: 99 16:06:07 -312.228551 0.007504 BFGS: 100 16:06:07 -312.228546 0.007454 BFGS: 101 16:06:08 -312.228539 0.007700 BFGS: 102 16:06:09 -312.228537 0.007799 BFGS: 103 16:06:09 -312.228527 0.008264 BFGS: 104 16:06:10 -312.228517 0.008820 BFGS: 105 16:06:11 -312.228498 0.009823 BFGS: 106 16:06:11 -312.228473 0.011324 BFGS: 107 16:06:12 -312.228439 0.013646 BFGS: 108 16:06:13 -312.228408 0.016861 BFGS: 109 16:06:13 -312.228414 0.020433 BFGS: 110 16:06:14 -312.228533 0.021764 BFGS: 111 16:06:15 -312.228818 0.017655 BFGS: 112 16:06:15 -312.229129 0.007432 BFGS: 113 16:06:16 -312.229272 0.001099 BFGS: 114 16:06:17 -312.229294 0.000058 BFGS: 115 16:06:17 -312.229294 0.000014 BFGS: 116 16:06:18 -312.229294 0.000001 BFGS: 117 16:06:19 -312.229294 0.000001 BFGS: 118 16:06:20 -312.229294 0.000000 BFGS: 119 16:06:21 -312.229294 0.000000 Minimization converged after 119 steps. Maximum force component: 4.984129052149145e-09 eV/Angstrom Maximum stress component: 1.8191287351382515e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 7.21421489e-34] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 1.57050997e-33] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.07856371e-01 9.08078713e-37 4.12598517e-36] [7.92143629e-01 0.00000000e+00 5.00000000e-01] [7.07856371e-01 5.00000000e-01 9.62437435e-37] [2.92143629e-01 5.00000000e-01 5.00000000e-01] [7.92143629e-01 0.00000000e+00 0.00000000e+00] [2.07856371e-01 1.99827582e-37 5.00000000e-01] [2.92143629e-01 5.00000000e-01 0.00000000e+00] [7.07856371e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 8.40360643e-01 4.88180531e-01] [1.00000000e+00 1.59639357e-01 9.88180531e-01] [1.00000000e+00 8.40360643e-01 1.18194691e-02] [1.00000000e+00 1.59639357e-01 5.11819469e-01] [5.00000000e-01 3.40360643e-01 4.88180531e-01] [5.00000000e-01 6.59639357e-01 9.88180531e-01] [5.00000000e-01 3.40360643e-01 1.18194691e-02] [5.00000000e-01 6.59639357e-01 5.11819469e-01] [1.66734495e-01 8.71254010e-01 2.50000000e-01] [8.33265505e-01 1.28745990e-01 7.50000000e-01] [8.33265505e-01 8.71254010e-01 2.50000000e-01] [1.66734495e-01 1.28745990e-01 7.50000000e-01] [6.66734495e-01 3.71254010e-01 2.50000000e-01] [3.33265505e-01 6.28745990e-01 7.50000000e-01] [3.33265505e-01 3.71254010e-01 2.50000000e-01] [6.66734495e-01 6.28745990e-01 7.50000000e-01] [8.43941894e-01 1.37008675e-01 5.65518595e-01] [1.56058106e-01 8.62991325e-01 6.55185952e-02] [1.56058106e-01 1.37008675e-01 9.34481405e-01] [8.43941894e-01 8.62991325e-01 4.34481405e-01] [3.43941894e-01 6.37008675e-01 5.65518595e-01] [6.56058106e-01 3.62991325e-01 6.55185952e-02] [6.56058106e-01 6.37008675e-01 9.34481405e-01] [3.43941894e-01 3.62991325e-01 4.34481405e-01] [1.56058106e-01 8.62991325e-01 4.34481405e-01] [8.43941894e-01 1.37008675e-01 9.34481405e-01] [8.43941894e-01 8.62991325e-01 6.55185952e-02] [1.56058106e-01 1.37008675e-01 5.65518595e-01] [6.56058106e-01 3.62991325e-01 4.34481405e-01] [3.43941894e-01 6.37008675e-01 9.34481405e-01] [3.43941894e-01 3.62991325e-01 6.55185952e-02] [6.56058106e-01 6.37008675e-01 5.65518595e-01]] cellpar = Cell([[9.791680755082513, 3.452641646222425e-36, 0.0], [5.300448558820723e-36, 10.37163400040494, 0.0], [0.0, 0.0, 8.582397874008365]]) forces = [[-1.48306064e-27 1.04726740e-27 -6.49950543e-28] [-4.94353545e-28 1.57090110e-27 8.66600724e-28] [ 2.47176773e-27 8.71569285e-64 0.00000000e+00] [-4.94353545e-28 2.61816851e-28 5.95787998e-28] [ 2.47176773e-27 5.23633702e-28 1.82798590e-28] [ 7.41530318e-28 1.57090110e-27 0.00000000e+00] [ 5.43788900e-27 1.14544872e-27 0.00000000e+00] [-4.94353545e-28 3.14180221e-27 7.58275633e-28] [-7.50044133e-10 -2.64472839e-46 0.00000000e+00] [ 7.50044133e-10 2.64472839e-46 0.00000000e+00] [-7.50044133e-10 -2.64472839e-46 0.00000000e+00] [ 7.50044133e-10 2.64472839e-46 0.00000000e+00] [ 7.50044133e-10 2.64472839e-46 0.00000000e+00] [-7.50044133e-10 -2.64472839e-46 0.00000000e+00] [ 7.50044133e-10 2.64472839e-46 0.00000000e+00] [-7.50044133e-10 -2.64472839e-46 0.00000000e+00] [-3.86213707e-30 5.20790722e-10 -4.29863130e-10] [ 3.86213707e-30 -5.20790722e-10 -4.29863130e-10] [ 2.66151354e-46 5.20790722e-10 4.29863130e-10] [-2.66151354e-46 -5.20790722e-10 4.29863130e-10] [-1.93106854e-30 5.20790722e-10 -4.29863130e-10] [ 3.86213707e-30 -5.20790722e-10 -4.29863130e-10] [ 2.66151354e-46 5.20790722e-10 4.29863130e-10] [-2.66151354e-46 -5.20790722e-10 4.29863130e-10] [ 6.67893048e-12 1.07661571e-10 0.00000000e+00] [-6.67893048e-12 -1.07661571e-10 -2.53886931e-30] [-6.67893048e-12 1.07661571e-10 0.00000000e+00] [ 6.67893048e-12 -1.07661571e-10 -6.34717327e-30] [ 6.67893048e-12 1.07661571e-10 0.00000000e+00] [-6.67893048e-12 -1.07661571e-10 3.17358664e-31] [-6.67893048e-12 1.07661571e-10 0.00000000e+00] [ 6.67893048e-12 -1.07661571e-10 4.01987641e-30] [-4.39269960e-09 -4.98412905e-09 -1.58332128e-09] [ 4.39269960e-09 4.98412905e-09 -1.58332128e-09] [ 4.39269960e-09 -4.98412905e-09 1.58332128e-09] [-4.39269960e-09 4.98412905e-09 1.58332128e-09] [-4.39269960e-09 -4.98412905e-09 -1.58332128e-09] [ 4.39269960e-09 4.98412905e-09 -1.58332128e-09] [ 4.39269960e-09 -4.98412905e-09 1.58332128e-09] [-4.39269960e-09 4.98412905e-09 1.58332128e-09] [ 4.39269960e-09 4.98412905e-09 1.58332128e-09] [-4.39269960e-09 -4.98412905e-09 1.58332128e-09] [-4.39269960e-09 4.98412905e-09 -1.58332128e-09] [ 4.39269960e-09 -4.98412905e-09 -1.58332128e-09] [ 4.39269960e-09 4.98412905e-09 1.58332128e-09] [-4.39269960e-09 -4.98412905e-09 1.58332128e-09] [-4.39269960e-09 4.98412905e-09 -1.58332128e-09] [ 4.39269960e-09 -4.98412905e-09 -1.58332128e-09]] stress = [-1.81912874e-10 3.43189036e-11 2.67577074e-12 0.00000000e+00 0.00000000e+00 -1.98854751e-30] energy per atom = -6.408770333078074 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0