element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_fij_j Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2332', '0.89951479', '0.71687036', '0.35495678', '0.27080158', '0.56980927', '0.82271627', '0.80791471', '0.43718971', '0.79500142', '0.68171618'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.71687036 0. 0. ] [0.35495678 0.35495678 0.27080158] [0.56980927 0.82271627 0.80791471] [0.43718971 0.79500142 0.68171618]] spacegroup = 121 cell = [[9.2332, 0, 0], [0, 9.2332, 0], [0, 0, 8.3054]] ========================================= Step Time Energy fmax BFGS: 0 17:12:32 -314.074465 2.740471 BFGS: 1 17:12:32 -310.701571 4.287096 BFGS: 2 17:12:33 -313.266487 10.965458 BFGS: 3 17:12:33 -311.953773 13.076187 BFGS: 4 17:12:34 -313.540310 2.753882 BFGS: 5 17:12:35 -314.359269 1.088329 BFGS: 6 17:12:35 -314.523711 0.347987 BFGS: 7 17:12:36 -314.538880 0.329294 BFGS: 8 17:12:37 -314.559399 0.341202 BFGS: 9 17:12:37 -314.586762 0.358125 BFGS: 10 17:12:39 -314.602922 0.351711 BFGS: 11 17:12:39 -314.637225 0.346169 BFGS: 12 17:12:40 -314.670370 0.320076 BFGS: 13 17:12:41 -314.704665 0.298692 BFGS: 14 17:12:42 -314.738277 0.302142 BFGS: 15 17:12:42 -314.771858 0.291564 BFGS: 16 17:12:43 -314.803665 0.276105 BFGS: 17 17:12:43 -314.834248 0.250418 BFGS: 18 17:12:44 -314.862782 0.223069 BFGS: 19 17:12:45 -314.889835 0.200082 BFGS: 20 17:12:45 -314.915102 0.207812 BFGS: 21 17:12:46 -314.939161 0.217091 BFGS: 22 17:12:46 -314.961773 0.225307 BFGS: 23 17:12:47 -314.983607 0.230180 BFGS: 24 17:12:48 -315.003832 0.228665 BFGS: 25 17:12:49 -315.022959 0.218250 BFGS: 26 17:12:50 -315.039238 0.194541 BFGS: 27 17:12:50 -315.053723 0.350196 BFGS: 28 17:12:51 -315.063320 0.131377 BFGS: 29 17:12:51 -315.075412 0.213206 BFGS: 30 17:12:52 -315.087318 0.176409 BFGS: 31 17:12:52 -315.101218 0.188482 BFGS: 32 17:12:53 -315.120453 0.202504 BFGS: 33 17:12:54 -315.133069 0.205829 BFGS: 34 17:12:54 -315.143080 0.206694 BFGS: 35 17:12:54 -315.150958 0.205144 BFGS: 36 17:12:54 -315.156711 0.201621 BFGS: 37 17:12:55 -315.160736 0.195065 BFGS: 38 17:12:55 -315.163522 0.187340 BFGS: 39 17:12:55 -315.168067 0.174551 BFGS: 40 17:12:56 -315.173524 0.160582 BFGS: 41 17:12:56 -315.179831 0.146129 BFGS: 42 17:12:57 -315.186774 0.141127 BFGS: 43 17:12:58 -315.194105 0.142136 BFGS: 44 17:12:58 -315.201567 0.140414 BFGS: 45 17:12:59 -315.208922 0.136448 BFGS: 46 17:13:00 -315.215974 0.130742 BFGS: 47 17:13:00 -315.222586 0.123727 BFGS: 48 17:13:00 -315.228684 0.115813 BFGS: 49 17:13:00 -315.234264 0.107344 BFGS: 50 17:13:01 -315.239371 0.098621 BFGS: 51 17:13:01 -315.244094 0.094822 BFGS: 52 17:13:01 -315.248545 0.097913 BFGS: 53 17:13:01 -315.252839 0.106955 BFGS: 54 17:13:01 -315.257083 0.115056 BFGS: 55 17:13:01 -315.261364 0.122185 BFGS: 56 17:13:01 -315.265745 0.128359 BFGS: 57 17:13:01 -315.270268 0.133620 BFGS: 58 17:13:01 -315.274960 0.138022 BFGS: 59 17:13:01 -315.279830 0.141621 BFGS: 60 17:13:01 -315.284881 0.144470 BFGS: 61 17:13:01 -315.290108 0.146616 BFGS: 62 17:13:02 -315.295503 0.148097 BFGS: 63 17:13:02 -315.301054 0.148945 BFGS: 64 17:13:02 -315.306748 0.149185 BFGS: 65 17:13:02 -315.312569 0.148835 BFGS: 66 17:13:02 -315.318501 0.147908 BFGS: 67 17:13:02 -315.324526 0.146412 BFGS: 68 17:13:02 -315.330624 0.144349 BFGS: 69 17:13:02 -315.336776 0.141717 BFGS: 70 17:13:02 -315.342958 0.138509 BFGS: 71 17:13:02 -315.349146 0.134713 BFGS: 72 17:13:02 -315.355313 0.130312 BFGS: 73 17:13:02 -315.361431 0.125283 BFGS: 74 17:13:03 -315.367467 0.119594 BFGS: 75 17:13:03 -315.373384 0.113205 BFGS: 76 17:13:03 -315.379143 0.106064 BFGS: 77 17:13:03 -315.384695 0.098101 BFGS: 78 17:13:03 -315.389988 0.089223 BFGS: 79 17:13:05 -315.394955 0.079297 BFGS: 80 17:13:05 -315.399518 0.068500 BFGS: 81 17:13:06 -315.403573 0.059710 BFGS: 82 17:13:06 -315.406976 0.048574 BFGS: 83 17:13:07 -315.409490 0.033330 BFGS: 84 17:13:07 -315.410497 0.017754 BFGS: 85 17:13:08 -315.410875 0.011770 BFGS: 86 17:13:08 -315.411609 0.003699 BFGS: 87 17:13:08 -315.411694 0.002286 BFGS: 88 17:13:08 -315.411688 0.000828 BFGS: 89 17:13:08 -315.411682 0.000602 BFGS: 90 17:13:08 -315.411674 0.000534 BFGS: 91 17:13:08 -315.411671 0.000457 BFGS: 92 17:13:08 -315.411673 0.000306 BFGS: 93 17:13:08 -315.411674 0.000151 BFGS: 94 17:13:09 -315.411674 0.000095 BFGS: 95 17:13:09 -315.411674 0.000029 BFGS: 96 17:13:09 -315.411674 0.000004 BFGS: 97 17:13:10 -315.411674 0.000001 BFGS: 98 17:13:10 -315.411674 0.000000 BFGS: 99 17:13:11 -315.411674 0.000000 BFGS: 100 17:13:11 -315.411674 0.000000 BFGS: 101 17:13:12 -315.411674 0.000000 BFGS: 102 17:13:12 -315.411674 0.000000 BFGS: 103 17:13:12 -315.411674 0.000000 BFGS: 104 17:13:13 -315.411674 0.000000 BFGS: 105 17:13:13 -315.411674 0.000000 BFGS: 106 17:13:14 -315.411674 0.000000 BFGS: 107 17:13:14 -315.411674 0.000000 Minimization converged after 107 steps. Maximum force component: 7.352875051199778e-09 eV/Angstrom Maximum stress component: 3.737788468759837e-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 = [[7.45905154e-01 1.54239888e-32 0.00000000e+00] [2.54094846e-01 1.54409187e-32 2.76287496e-34] [1.00000000e+00 2.54094846e-01 0.00000000e+00] [1.00000000e+00 7.45905154e-01 6.86636918e-35] [2.45905154e-01 5.00000000e-01 5.00000000e-01] [7.54094846e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.54094846e-01 5.00000000e-01] [5.00000000e-01 2.45905154e-01 5.00000000e-01] [3.50981496e-01 3.50981496e-01 2.36428693e-01] [6.49018504e-01 6.49018504e-01 2.36428693e-01] [3.50981496e-01 6.49018504e-01 7.63571307e-01] [6.49018504e-01 3.50981496e-01 7.63571307e-01] [8.50981496e-01 8.50981496e-01 7.36428693e-01] [1.49018504e-01 1.49018504e-01 7.36428693e-01] [8.50981496e-01 1.49018504e-01 2.63571307e-01] [1.49018504e-01 8.50981496e-01 2.63571307e-01] [5.73293865e-01 8.29471793e-01 8.17987842e-01] [4.26706135e-01 1.70528207e-01 8.17987842e-01] [8.29471793e-01 4.26706135e-01 1.82012158e-01] [1.70528207e-01 5.73293865e-01 1.82012158e-01] [4.26706135e-01 8.29471793e-01 1.82012158e-01] [5.73293865e-01 1.70528207e-01 1.82012158e-01] [1.70528207e-01 4.26706135e-01 8.17987842e-01] [8.29471793e-01 5.73293865e-01 8.17987842e-01] [7.32938653e-02 3.29471793e-01 3.17987842e-01] [9.26706135e-01 6.70528207e-01 3.17987842e-01] [3.29471793e-01 9.26706135e-01 6.82012158e-01] [6.70528207e-01 7.32938653e-02 6.82012158e-01] [9.26706135e-01 3.29471793e-01 6.82012158e-01] [7.32938653e-02 6.70528207e-01 6.82012158e-01] [6.70528207e-01 9.26706135e-01 3.17987842e-01] [3.29471793e-01 7.32938653e-02 3.17987842e-01] [4.39694476e-01 7.89852531e-01 6.91047746e-01] [5.60305524e-01 2.10147469e-01 6.91047746e-01] [7.89852531e-01 5.60305524e-01 3.08952254e-01] [2.10147469e-01 4.39694476e-01 3.08952254e-01] [5.60305524e-01 7.89852531e-01 3.08952254e-01] [4.39694476e-01 2.10147469e-01 3.08952254e-01] [2.10147469e-01 5.60305524e-01 6.91047746e-01] [7.89852531e-01 4.39694476e-01 6.91047746e-01] [9.39694476e-01 2.89852531e-01 1.91047746e-01] [6.03055236e-02 7.10147469e-01 1.91047746e-01] [2.89852531e-01 6.03055236e-02 8.08952254e-01] [7.10147469e-01 9.39694476e-01 8.08952254e-01] [6.03055236e-02 2.89852531e-01 8.08952254e-01] [9.39694476e-01 7.10147469e-01 8.08952254e-01] [7.10147469e-01 6.03055236e-02 1.91047746e-01] [2.89852531e-01 9.39694476e-01 1.91047746e-01]] cellpar = Cell([[9.117952850949273, -7.333721873321486e-35, 5.38789402963052e-36], [2.0833127654778076e-35, 9.117952850949274, -4.900106610865463e-19], [4.04229726801058e-38, -3.1152846950047116e-19, 7.713403119310839]]) forces = [[-2.93074223e-10 2.35722960e-45 3.80300135e-31] [ 2.93074223e-10 -8.99099567e-31 1.73228953e-46] [-3.59639827e-30 2.93074223e-10 -1.57501905e-29] [-6.69629774e-46 -2.93074223e-10 1.57501905e-29] [-2.93074223e-10 2.35724496e-45 -1.73180634e-46] [ 2.93074223e-10 4.49549784e-31 1.73156475e-46] [-1.79819913e-30 2.93074223e-10 -1.57501905e-29] [-6.69629774e-46 -2.93074223e-10 1.57501905e-29] [ 8.12165238e-10 8.12165238e-10 2.60004298e-09] [-8.12165238e-10 -8.12165238e-10 2.60004298e-09] [ 8.12165238e-10 -8.12165238e-10 -2.60004298e-09] [-8.12165238e-10 8.12165238e-10 -2.60004298e-09] [ 8.12165238e-10 8.12165238e-10 2.60004298e-09] [-8.12165238e-10 -8.12165238e-10 2.60004298e-09] [ 8.12165238e-10 -8.12165238e-10 -2.60004298e-09] [-8.12165238e-10 8.12165238e-10 -2.60004298e-09] [-1.26752470e-09 5.47135178e-09 -7.35287505e-09] [ 1.26752470e-09 -5.47135178e-09 -7.35287505e-09] [ 5.47135178e-09 1.26752470e-09 7.35287505e-09] [-5.47135178e-09 -1.26752470e-09 7.35287505e-09] [ 1.26752470e-09 5.47135178e-09 7.35287505e-09] [-1.26752470e-09 -5.47135178e-09 7.35287505e-09] [-5.47135178e-09 1.26752470e-09 -7.35287505e-09] [ 5.47135178e-09 -1.26752470e-09 -7.35287505e-09] [-1.26752470e-09 5.47135178e-09 -7.35287505e-09] [ 1.26752470e-09 -5.47135178e-09 -7.35287505e-09] [ 5.47135178e-09 1.26752470e-09 7.35287505e-09] [-5.47135178e-09 -1.26752470e-09 7.35287505e-09] [ 1.26752470e-09 5.47135178e-09 7.35287505e-09] [-1.26752470e-09 -5.47135178e-09 7.35287505e-09] [-5.47135178e-09 1.26752470e-09 -7.35287505e-09] [ 5.47135178e-09 -1.26752470e-09 -7.35287505e-09] [-1.75444458e-10 2.41961305e-09 3.41059364e-10] [ 1.75444458e-10 -2.41961305e-09 3.41059364e-10] [ 2.41961305e-09 1.75444458e-10 -3.41059364e-10] [-2.41961305e-09 -1.75444458e-10 -3.41059364e-10] [ 1.75444458e-10 2.41961305e-09 -3.41059364e-10] [-1.75444458e-10 -2.41961305e-09 -3.41059364e-10] [-2.41961305e-09 1.75444458e-10 3.41059364e-10] [ 2.41961305e-09 -1.75444458e-10 3.41059364e-10] [-1.75444458e-10 2.41961305e-09 3.41059364e-10] [ 1.75444458e-10 -2.41961305e-09 3.41059364e-10] [ 2.41961305e-09 1.75444458e-10 -3.41059364e-10] [-2.41961305e-09 -1.75444458e-10 -3.41059364e-10] [ 1.75444458e-10 2.41961305e-09 -3.41059364e-10] [-1.75444458e-10 -2.41961305e-09 -3.41059364e-10] [-2.41961305e-09 1.75444458e-10 3.41059364e-10] [ 2.41961305e-09 -1.75444458e-10 3.41059364e-10]] stress = [ 2.08239237e-10 2.08239237e-10 3.73778847e-10 2.19036908e-26 3.10525073e-49 -2.67572614e-63] energy per atom = -6.475069922021493 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0