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 14:26:14 -314.074465 2.740471 BFGS: 1 14:26:14 -310.701571 4.287096 BFGS: 2 14:26:14 -313.266487 10.965458 BFGS: 3 14:26:15 -311.953773 13.076187 BFGS: 4 14:26:15 -313.540310 2.753882 BFGS: 5 14:26:15 -314.359269 1.088329 BFGS: 6 14:26:15 -314.523711 0.347987 BFGS: 7 14:26:15 -314.538880 0.329294 BFGS: 8 14:26:15 -314.559399 0.341202 BFGS: 9 14:26:16 -314.586762 0.358125 BFGS: 10 14:26:16 -314.602922 0.351711 BFGS: 11 14:26:17 -314.637225 0.346169 BFGS: 12 14:26:18 -314.670370 0.320076 BFGS: 13 14:26:18 -314.704665 0.298692 BFGS: 14 14:26:18 -314.738277 0.302142 BFGS: 15 14:26:18 -314.771858 0.291564 BFGS: 16 14:26:18 -314.803665 0.276105 BFGS: 17 14:26:19 -314.834248 0.250418 BFGS: 18 14:26:19 -314.862782 0.223069 BFGS: 19 14:26:19 -314.889835 0.200082 BFGS: 20 14:26:19 -314.915102 0.207812 BFGS: 21 14:26:20 -314.939161 0.217091 BFGS: 22 14:26:21 -314.961773 0.225307 BFGS: 23 14:26:21 -314.983607 0.230180 BFGS: 24 14:26:22 -315.003832 0.228665 BFGS: 25 14:26:23 -315.022959 0.218250 BFGS: 26 14:26:23 -315.039238 0.194541 BFGS: 27 14:26:24 -315.053723 0.350196 BFGS: 28 14:26:25 -315.063320 0.131377 BFGS: 29 14:26:26 -315.075412 0.213206 BFGS: 30 14:26:27 -315.087318 0.176409 BFGS: 31 14:26:28 -315.101218 0.188482 BFGS: 32 14:26:28 -315.120453 0.202504 BFGS: 33 14:26:28 -315.133069 0.205829 BFGS: 34 14:26:29 -315.143080 0.206694 BFGS: 35 14:26:30 -315.150958 0.205144 BFGS: 36 14:26:30 -315.156711 0.201621 BFGS: 37 14:26:31 -315.160736 0.195065 BFGS: 38 14:26:31 -315.163522 0.187340 BFGS: 39 14:26:32 -315.168067 0.174551 BFGS: 40 14:26:32 -315.173524 0.160582 BFGS: 41 14:26:33 -315.179831 0.146129 BFGS: 42 14:26:34 -315.186774 0.141127 BFGS: 43 14:26:35 -315.194105 0.142136 BFGS: 44 14:26:35 -315.201567 0.140414 BFGS: 45 14:26:36 -315.208922 0.136448 BFGS: 46 14:26:36 -315.215974 0.130742 BFGS: 47 14:26:37 -315.222586 0.123727 BFGS: 48 14:26:37 -315.228684 0.115813 BFGS: 49 14:26:38 -315.234264 0.107344 BFGS: 50 14:26:38 -315.239371 0.098621 BFGS: 51 14:26:39 -315.244094 0.094822 BFGS: 52 14:26:39 -315.248545 0.097913 BFGS: 53 14:26:40 -315.252839 0.106955 BFGS: 54 14:26:40 -315.257083 0.115056 BFGS: 55 14:26:41 -315.261364 0.122185 BFGS: 56 14:26:41 -315.265745 0.128359 BFGS: 57 14:26:42 -315.270268 0.133620 BFGS: 58 14:26:42 -315.274960 0.138022 BFGS: 59 14:26:43 -315.279830 0.141621 BFGS: 60 14:26:43 -315.284881 0.144470 BFGS: 61 14:26:44 -315.290108 0.146616 BFGS: 62 14:26:45 -315.295503 0.148097 BFGS: 63 14:26:45 -315.301054 0.148945 BFGS: 64 14:26:46 -315.306748 0.149185 BFGS: 65 14:26:46 -315.312569 0.148835 BFGS: 66 14:26:46 -315.318501 0.147908 BFGS: 67 14:26:47 -315.324526 0.146412 BFGS: 68 14:26:47 -315.330624 0.144349 BFGS: 69 14:26:47 -315.336776 0.141717 BFGS: 70 14:26:48 -315.342958 0.138509 BFGS: 71 14:26:48 -315.349146 0.134713 BFGS: 72 14:26:49 -315.355313 0.130312 BFGS: 73 14:26:50 -315.361431 0.125283 BFGS: 74 14:26:50 -315.367467 0.119594 BFGS: 75 14:26:50 -315.373384 0.113205 BFGS: 76 14:26:51 -315.379143 0.106064 BFGS: 77 14:26:51 -315.384695 0.098101 BFGS: 78 14:26:52 -315.389988 0.089223 BFGS: 79 14:26:52 -315.394955 0.079297 BFGS: 80 14:26:53 -315.399518 0.068500 BFGS: 81 14:26:53 -315.403573 0.059710 BFGS: 82 14:26:54 -315.406976 0.048574 BFGS: 83 14:26:54 -315.409490 0.033330 BFGS: 84 14:26:54 -315.410497 0.017754 BFGS: 85 14:26:55 -315.410875 0.011770 BFGS: 86 14:26:56 -315.411609 0.003699 BFGS: 87 14:26:56 -315.411694 0.002286 BFGS: 88 14:26:57 -315.411688 0.000828 BFGS: 89 14:26:57 -315.411682 0.000602 BFGS: 90 14:26:57 -315.411674 0.000534 BFGS: 91 14:26:58 -315.411671 0.000457 BFGS: 92 14:26:58 -315.411673 0.000306 BFGS: 93 14:26:59 -315.411674 0.000151 BFGS: 94 14:26:59 -315.411674 0.000095 BFGS: 95 14:27:00 -315.411674 0.000029 BFGS: 96 14:27:00 -315.411674 0.000004 BFGS: 97 14:27:01 -315.411674 0.000001 BFGS: 98 14:27:01 -315.411674 0.000000 BFGS: 99 14:27:02 -315.411674 0.000000 BFGS: 100 14:27:02 -315.411674 0.000000 BFGS: 101 14:27:03 -315.411674 0.000000 BFGS: 102 14:27:03 -315.411674 0.000000 BFGS: 103 14:27:04 -315.411674 0.000000 BFGS: 104 14:27:04 -315.411674 0.000000 BFGS: 105 14:27:04 -315.411674 0.000000 BFGS: 106 14:27:05 -315.411674 0.000000 BFGS: 107 14:27:05 -315.411674 0.000000 Minimization converged after 107 steps. Maximum force component: 7.344325056677271e-09 eV/Angstrom Maximum stress component: 3.731248136064005e-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 0.00000000e+00 8.39321334e-36] [2.54094846e-01 0.00000000e+00 1.35416487e-34] [1.00000000e+00 2.54094846e-01 0.00000000e+00] [1.00000000e+00 7.45905154e-01 0.00000000e+00] [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([[9.117952850949067, 2.9657428222556342e-36, 3.411593171197593e-38], [3.416539440243517e-36, 9.117952850949068, -2.7162125435405755e-18], [-6.655862405490705e-37, -2.6012332649307126e-18, 7.713403119310826]]) forces = [[-2.87974172e-10 -9.36676627e-47 -1.07749046e-48] [ 2.87974172e-10 -1.57342424e-30 1.52120054e-30] [ 1.07905265e-46 2.87974172e-10 -8.57866968e-29] [-1.79819913e-30 -2.87974172e-10 8.65472971e-29] [-2.87974172e-10 4.49549784e-31 -1.21141007e-48] [ 2.87974172e-10 -8.99099567e-31 3.04240108e-30] [-8.99099567e-31 2.87974172e-10 -8.57866968e-29] [ 1.79819913e-30 -2.87974172e-10 8.57866968e-29] [ 8.15459476e-10 8.15459476e-10 2.59316494e-09] [-8.15459476e-10 -8.15459476e-10 2.59316494e-09] [ 8.15459476e-10 -8.15459476e-10 -2.59316494e-09] [-8.15459476e-10 8.15459476e-10 -2.59316494e-09] [ 8.15459476e-10 8.15459476e-10 2.59316494e-09] [-8.15459476e-10 -8.15459476e-10 2.59316494e-09] [ 8.15459476e-10 -8.15459476e-10 -2.59316494e-09] [-8.15459476e-10 8.15459476e-10 -2.59316494e-09] [-1.26824042e-09 5.46530729e-09 -7.34432506e-09] [ 1.26824042e-09 -5.46530729e-09 -7.34432506e-09] [ 5.46530729e-09 1.26824042e-09 7.34432506e-09] [-5.46530729e-09 -1.26824042e-09 7.34432506e-09] [ 1.26824042e-09 5.46530729e-09 7.34432506e-09] [-1.26824042e-09 -5.46530729e-09 7.34432506e-09] [-5.46530729e-09 1.26824042e-09 -7.34432506e-09] [ 5.46530729e-09 -1.26824042e-09 -7.34432506e-09] [-1.26824042e-09 5.46530729e-09 -7.34432506e-09] [ 1.26824042e-09 -5.46530729e-09 -7.34432506e-09] [ 5.46530729e-09 1.26824042e-09 7.34432506e-09] [-5.46530729e-09 -1.26824042e-09 7.34432506e-09] [ 1.26824042e-09 5.46530729e-09 7.34432506e-09] [-1.26824042e-09 -5.46530729e-09 7.34432506e-09] [-5.46530729e-09 1.26824042e-09 -7.34432506e-09] [ 5.46530729e-09 -1.26824042e-09 -7.34432506e-09] [-1.77540524e-10 2.41736404e-09 3.41303018e-10] [ 1.77540524e-10 -2.41736404e-09 3.41303018e-10] [ 2.41736404e-09 1.77540524e-10 -3.41303018e-10] [-2.41736404e-09 -1.77540524e-10 -3.41303018e-10] [ 1.77540524e-10 2.41736404e-09 -3.41303018e-10] [-1.77540524e-10 -2.41736404e-09 -3.41303018e-10] [-2.41736404e-09 1.77540524e-10 3.41303018e-10] [ 2.41736404e-09 -1.77540524e-10 3.41303018e-10] [-1.77540524e-10 2.41736404e-09 3.41303018e-10] [ 1.77540524e-10 -2.41736404e-09 3.41303018e-10] [ 2.41736404e-09 1.77540524e-10 -3.41303018e-10] [-2.41736404e-09 -1.77540524e-10 -3.41303018e-10] [ 1.77540524e-10 2.41736404e-09 -3.41303018e-10] [-1.77540524e-10 -2.41736404e-09 -3.41303018e-10] [-2.41736404e-09 1.77540524e-10 3.41303018e-10] [ 2.41736404e-09 -1.77540524e-10 3.41303018e-10]] stress = [ 2.07661948e-10 2.07661948e-10 3.73124814e-10 4.03189626e-27 -2.24329846e-32 -4.78771032e-49] energy per atom = -6.475069922021235 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0