element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_j2lm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['12.7373', '0.29654636', '0.38634658', '0.17897304', '0.59169921', '0.24560526', '0.14195821', '0.45535319', '0.84534931'] Parameter values for parameter set 1: ['13.1572', '0.29582282', '0.38597761', '0.60800398', '0.20719885', '0.55276763', '0.65068562', '0.51951883', '0.15651577'] 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 = [[0.61365342 0. 0. ] [0.82102696 0.17897304 0. ] [0.40830079 0.59169921 0. ] [0.75439474 0.24560526 0.5 ] [0.68660502 0.14195821 0.84534931]] spacegroup = 177 cell = [[12.7373, 0, 0], [-6.36865, 11.030825375624, 0], [0, 0, 3.7772]] ========================================= Step Time Energy fmax BFGS: 0 17:32:56 -200.774537 3.016910 BFGS: 1 17:32:56 -202.745129 2.573012 BFGS: 2 17:32:57 -204.976650 2.123396 BFGS: 3 17:32:58 -207.059990 2.160998 BFGS: 4 17:32:58 -208.927949 2.444219 BFGS: 5 17:32:58 -209.680739 1.491816 BFGS: 6 17:32:59 -209.178260 9.527434 BFGS: 7 17:33:00 -210.144927 0.679051 BFGS: 8 17:33:00 -210.261546 0.528725 BFGS: 9 17:33:01 -210.420976 0.613214 BFGS: 10 17:33:02 -210.558854 0.741216 BFGS: 11 17:33:02 -210.673619 0.719369 BFGS: 12 17:33:03 -210.749537 0.568524 BFGS: 13 17:33:03 -210.782520 0.433651 BFGS: 14 17:33:04 -210.859585 0.643649 BFGS: 15 17:33:05 -211.089207 3.843590 BFGS: 16 17:33:06 -211.157281 1.284664 BFGS: 17 17:33:07 -211.473254 1.182072 BFGS: 18 17:33:07 -211.072189 5.748844 BFGS: 19 17:33:08 -211.593995 0.876595 BFGS: 20 17:33:09 -211.620675 0.290061 BFGS: 21 17:33:10 -211.634410 0.200388 BFGS: 22 17:33:11 -211.636626 0.212180 BFGS: 23 17:33:11 -211.639827 0.236035 BFGS: 24 17:33:12 -211.646367 0.334774 BFGS: 25 17:33:13 -211.651722 0.287277 BFGS: 26 17:33:14 -211.655439 0.201682 BFGS: 27 17:33:15 -211.657542 0.165182 BFGS: 28 17:33:15 -211.660930 0.198511 BFGS: 29 17:33:16 -211.666462 0.324245 BFGS: 30 17:33:16 -211.672193 0.379318 BFGS: 31 17:33:17 -211.678185 0.394250 BFGS: 32 17:33:17 -211.684245 0.382891 BFGS: 33 17:33:18 -211.690138 0.352393 BFGS: 34 17:33:19 -211.695621 0.306937 BFGS: 35 17:33:19 -211.700449 0.249054 BFGS: 36 17:33:20 -211.704392 0.180103 BFGS: 37 17:33:21 -211.707232 0.100320 BFGS: 38 17:33:22 -211.708776 0.062173 BFGS: 39 17:33:22 -211.709145 0.044091 BFGS: 40 17:33:23 -211.709548 0.061323 BFGS: 41 17:33:24 -211.710730 0.098758 BFGS: 42 17:33:25 -211.712500 0.103185 BFGS: 43 17:33:26 -211.715033 0.046943 BFGS: 44 17:33:27 -211.716591 0.031029 BFGS: 45 17:33:27 -211.717038 0.024971 BFGS: 46 17:33:28 -211.717258 0.042216 BFGS: 47 17:33:29 -211.717440 0.049407 BFGS: 48 17:33:30 -211.718098 0.061326 BFGS: 49 17:33:31 -211.719084 0.062151 BFGS: 50 17:33:31 -211.720614 0.046981 BFGS: 51 17:33:32 -211.722199 0.024900 BFGS: 52 17:33:33 -211.723805 0.026471 BFGS: 53 17:33:33 -211.726409 0.027745 BFGS: 54 17:33:34 -211.730554 0.062993 BFGS: 55 17:33:35 -211.737815 0.252450 BFGS: 56 17:33:36 -211.743659 0.688572 BFGS: 57 17:33:36 -211.756173 0.500550 BFGS: 58 17:33:37 -211.769050 0.607596 BFGS: 59 17:33:37 -211.835795 0.421753 BFGS: 60 17:33:38 -212.051325 1.649814 BFGS: 61 17:33:39 -211.164921 8.875621 BFGS: 62 17:33:40 -212.020832 2.670012 BFGS: 63 17:33:40 -212.110624 2.329724 BFGS: 64 17:33:41 -212.221908 1.552588 BFGS: 65 17:33:41 -212.216537 0.967484 BFGS: 66 17:33:42 -212.235491 0.386358 BFGS: 67 17:33:42 -212.252873 0.302303 BFGS: 68 17:33:43 -212.262180 0.390203 BFGS: 69 17:33:43 -212.268762 0.285158 BFGS: 70 17:33:43 -212.273917 0.192696 BFGS: 71 17:33:43 -212.278131 0.161484 BFGS: 72 17:33:44 -212.281327 0.112613 BFGS: 73 17:33:44 -212.282882 0.084070 BFGS: 74 17:33:44 -212.282984 0.043339 BFGS: 75 17:33:45 -212.282985 0.028113 BFGS: 76 17:33:45 -212.282981 0.029132 BFGS: 77 17:33:46 -212.282962 0.030673 BFGS: 78 17:33:46 -212.282956 0.030611 BFGS: 79 17:33:47 -212.282952 0.030169 BFGS: 80 17:33:48 -212.282953 0.029353 BFGS: 81 17:33:48 -212.282961 0.030333 BFGS: 82 17:33:48 -212.282984 0.032842 BFGS: 83 17:33:49 -212.283041 0.035333 BFGS: 84 17:33:49 -212.283144 0.033748 BFGS: 85 17:33:50 -212.283263 0.023234 BFGS: 86 17:33:50 -212.283329 0.008924 BFGS: 87 17:33:51 -212.283347 0.001856 BFGS: 88 17:33:51 -212.283351 0.000143 BFGS: 89 17:33:52 -212.283351 0.000012 BFGS: 90 17:33:52 -212.283351 0.000002 BFGS: 91 17:33:53 -212.283351 0.000001 BFGS: 92 17:33:54 -212.283351 0.000000 BFGS: 93 17:33:55 -212.283351 0.000000 Minimization converged after 93 steps. Maximum force component: 5.610202492854679e-09 eV/Angstrom Maximum stress component: 8.663217547436789e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.23342400e-01 0.00000000e+00 1.51508682e-33] [1.00000000e+00 6.23342400e-01 0.00000000e+00] [3.76657600e-01 3.76657600e-01 0.00000000e+00] [3.76657600e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 3.76657600e-01 2.52975612e-35] [6.23342400e-01 6.23342400e-01 2.10852608e-33] [8.06103693e-01 1.93896307e-01 1.98367654e-34] [8.06103693e-01 6.12207387e-01 0.00000000e+00] [3.87792613e-01 1.93896307e-01 4.17259264e-34] [1.93896307e-01 8.06103693e-01 2.31047444e-34] [1.93896307e-01 3.87792613e-01 0.00000000e+00] [6.12207387e-01 8.06103693e-01 5.11635737e-34] [4.27346458e-01 5.72653542e-01 2.65600559e-36] [4.27346458e-01 8.54692917e-01 0.00000000e+00] [1.45307083e-01 5.72653542e-01 0.00000000e+00] [5.72653542e-01 4.27346458e-01 0.00000000e+00] [5.72653542e-01 1.45307083e-01 0.00000000e+00] [8.54692917e-01 4.27346458e-01 0.00000000e+00] [7.62328949e-01 2.37671051e-01 5.00000000e-01] [7.62328949e-01 5.24657897e-01 5.00000000e-01] [4.75342103e-01 2.37671051e-01 5.00000000e-01] [2.37671051e-01 7.62328949e-01 5.00000000e-01] [2.37671051e-01 4.75342103e-01 5.00000000e-01] [5.24657897e-01 7.62328949e-01 5.00000000e-01] [6.73783664e-01 1.28543733e-01 7.83472672e-01] [8.71456267e-01 5.45239931e-01 7.83472672e-01] [4.54760069e-01 3.26216336e-01 7.83472672e-01] [3.26216336e-01 8.71456267e-01 7.83472672e-01] [1.28543733e-01 4.54760069e-01 7.83472672e-01] [5.45239931e-01 6.73783664e-01 7.83472672e-01] [1.28543733e-01 6.73783664e-01 2.16527328e-01] [5.45239931e-01 8.71456267e-01 2.16527328e-01] [3.26216336e-01 4.54760069e-01 2.16527328e-01] [8.71456267e-01 3.26216336e-01 2.16527328e-01] [4.54760069e-01 1.28543733e-01 2.16527328e-01] [6.73783664e-01 5.45239931e-01 2.16527328e-01]] cellpar = Cell([[12.588780855030361, 8.782795604691077e-19, 2.1329509407441828e-36], [-6.2943904275151805, 10.902204023131475, 1.1098625114591892e-35], [8.015070820130014e-36, -2.5896893144195803e-36, 3.898716040117356]]) forces = [[ 2.07107015e-10 -7.72875700e-29 3.50906977e-47] [-1.03553508e-10 1.79359937e-10 1.82591400e-46] [-1.03553508e-10 -1.79359937e-10 -4.10072622e-30] [-2.07107015e-10 -6.03175905e-29 -8.20145244e-30] [ 1.03553508e-10 -1.79359937e-10 -1.82591400e-46] [ 1.03553508e-10 1.79359937e-10 -1.64029049e-29] [-2.30778795e-09 1.33240199e-09 1.09573093e-45] [-4.12227341e-25 -2.66480398e-09 1.23021787e-29] [ 2.30778795e-09 1.33240199e-09 1.64029049e-29] [ 2.30778795e-09 -1.33240199e-09 8.20145244e-30] [-3.26775323e-25 2.66480398e-09 8.20145244e-30] [-2.30778795e-09 -1.33240199e-09 1.43525418e-29] [ 9.11676096e-10 -5.26356439e-10 -4.32861128e-46] [-1.38688988e-25 1.05271288e-09 4.10072622e-30] [-9.11676096e-10 -5.26356439e-10 -6.15108933e-30] [-9.11676096e-10 5.26356439e-10 2.05036311e-30] [-6.81061655e-26 -1.05271288e-09 2.05036311e-30] [ 9.11676096e-10 5.26356439e-10 -8.97033861e-30] [ 1.90533977e-09 -1.10004843e-09 -9.04649718e-46] [-2.32942514e-25 2.20009686e-09 -6.15108933e-30] [-1.90533977e-09 -1.10004843e-09 -1.55030338e-45] [-1.90533977e-09 1.10004843e-09 8.20145244e-30] [ 7.02363345e-26 -2.20009686e-09 8.20145244e-30] [ 1.90533977e-09 1.10004843e-09 -1.02518155e-29] [ 3.48440155e-10 -3.20537245e-09 -5.61020249e-09] [ 2.60171389e-09 1.90444425e-09 -5.61020249e-09] [-2.95015405e-09 1.30092820e-09 -5.61020249e-09] [-3.48440155e-10 3.20537245e-09 -5.61020249e-09] [-2.60171389e-09 -1.90444425e-09 -5.61020249e-09] [ 2.95015405e-09 -1.30092820e-09 -5.61020249e-09] [-2.95015405e-09 -1.30092820e-09 5.61020249e-09] [ 3.48440155e-10 3.20537245e-09 5.61020249e-09] [ 2.60171389e-09 -1.90444425e-09 5.61020249e-09] [ 2.95015405e-09 1.30092820e-09 5.61020249e-09] [-3.48440155e-10 -3.20537245e-09 5.61020249e-09] [-2.60171389e-09 1.90444425e-09 5.61020249e-09]] stress = [-8.22301008e-11 -8.22301008e-11 -8.66321755e-11 -1.00530220e-32 -6.69705574e-33 -2.86751071e-27] energy per atom = -5.800753129131268 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61402239 0. 0. ] [0.60800398 0.39199602 0. ] [0.20719885 0.79280115 0. ] [0.55276763 0.44723237 0.5 ] [0.51951883 0.86883321 0.15651577]] spacegroup = 177 cell = [[13.1572, 0, 0], [-6.5786, 11.394469442673, 0], [0, 0, 3.8922]] ========================================= Step Time Energy fmax BFGS: 0 17:34:02 -199.282344 10.457397 BFGS: 1 17:34:03 -203.184036 3.174670 BFGS: 2 17:34:04 -205.673983 2.468740 BFGS: 3 17:34:04 -207.791273 1.784513 BFGS: 4 17:34:05 -208.337941 3.535438 BFGS: 5 17:34:05 -209.392352 4.336262 BFGS: 6 17:34:06 -209.402414 6.896981 BFGS: 7 17:34:06 -208.119199 17.177733 BFGS: 8 17:34:07 -210.278728 2.285377 BFGS: 9 17:34:07 -210.434789 3.280905 BFGS: 10 17:34:08 -210.653746 0.738687 BFGS: 11 17:34:09 -210.778117 1.077549 BFGS: 12 17:34:09 -211.011532 0.577167 BFGS: 13 17:34:10 -211.060704 0.749332 BFGS: 14 17:34:11 -211.092221 0.264906 BFGS: 15 17:34:11 -211.099428 0.314872 BFGS: 16 17:34:12 -211.103637 0.292584 BFGS: 17 17:34:13 -211.107504 0.237933 BFGS: 18 17:34:13 -211.110287 0.182052 BFGS: 19 17:34:13 -211.110607 0.231339 BFGS: 20 17:34:14 -211.113784 0.179638 BFGS: 21 17:34:14 -211.117904 0.135152 BFGS: 22 17:34:15 -211.127687 0.157985 BFGS: 23 17:34:15 -211.135332 0.160630 BFGS: 24 17:34:15 -211.142462 0.153196 BFGS: 25 17:34:15 -211.148948 0.138148 BFGS: 26 17:34:15 -211.154462 0.125429 BFGS: 27 17:34:16 -211.158697 0.107850 BFGS: 28 17:34:16 -211.161425 0.081085 BFGS: 29 17:34:16 -211.162528 0.054175 BFGS: 30 17:34:17 -211.162791 0.061002 BFGS: 31 17:34:17 -211.163853 0.083995 BFGS: 32 17:34:18 -211.165239 0.115630 BFGS: 33 17:34:18 -211.167359 0.177912 BFGS: 34 17:34:19 -211.169917 0.211604 BFGS: 35 17:34:20 -211.176922 0.321233 BFGS: 36 17:34:21 -211.204349 0.457673 BFGS: 37 17:34:21 -211.210798 1.140009 BFGS: 38 17:34:22 -211.210882 0.790771 BFGS: 39 17:34:22 -211.226676 0.356917 BFGS: 40 17:34:23 -211.234353 0.555709 BFGS: 41 17:34:23 -211.241555 0.353834 BFGS: 42 17:34:24 -211.249091 0.107931 BFGS: 43 17:34:24 -211.251969 0.192954 BFGS: 44 17:34:25 -211.256356 0.177368 BFGS: 45 17:34:25 -211.257174 0.080563 BFGS: 46 17:34:26 -211.257446 0.017678 BFGS: 47 17:34:26 -211.257550 0.021121 BFGS: 48 17:34:26 -211.257787 0.027028 BFGS: 49 17:34:27 -211.258157 0.042314 BFGS: 50 17:34:27 -211.258772 0.047292 BFGS: 51 17:34:28 -211.259308 0.030679 BFGS: 52 17:34:28 -211.259516 0.008072 BFGS: 53 17:34:29 -211.259537 0.000518 BFGS: 54 17:34:29 -211.259535 0.000337 BFGS: 55 17:34:29 -211.259534 0.000117 BFGS: 56 17:34:30 -211.259534 0.000025 BFGS: 57 17:34:30 -211.259534 0.000003 BFGS: 58 17:34:30 -211.259534 0.000001 BFGS: 59 17:34:31 -211.259534 0.000000 BFGS: 60 17:34:31 -211.259534 0.000000 BFGS: 61 17:34:32 -211.259534 0.000000 BFGS: 62 17:34:32 -211.259534 0.000000 BFGS: 63 17:34:32 -211.259534 0.000000 Minimization converged after 63 steps. Maximum force component: 3.0170767760224183e-09 eV/Angstrom Maximum stress component: 9.092915126176337e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.31090666e-01 8.14874159e-33 1.10345369e-34] [1.00000000e+00 6.31090666e-01 7.96763909e-34] [3.68909334e-01 3.68909334e-01 5.67808885e-34] [3.68909334e-01 1.19149667e-32 6.81948819e-34] [1.00000000e+00 3.68909334e-01 1.86642669e-34] [6.31090666e-01 6.31090666e-01 7.37165000e-34] [5.90784009e-01 4.09215991e-01 4.90883196e-34] [5.90784009e-01 1.81568019e-01 0.00000000e+00] [8.18431981e-01 4.09215991e-01 0.00000000e+00] [4.09215991e-01 5.90784009e-01 0.00000000e+00] [4.09215991e-01 8.18431981e-01 4.79102110e-34] [1.81568019e-01 5.90784009e-01 1.67433132e-34] [2.22101574e-01 7.77898426e-01 2.65359854e-34] [2.22101574e-01 4.44203147e-01 0.00000000e+00] [5.55796853e-01 7.77898426e-01 7.57342543e-35] [7.77898426e-01 2.22101574e-01 2.52620139e-34] [7.77898426e-01 5.55796853e-01 7.79019184e-35] [4.44203147e-01 2.22101574e-01 3.13384191e-34] [5.58617301e-01 4.41382699e-01 5.00000000e-01] [5.58617301e-01 1.17234602e-01 5.00000000e-01] [8.82765398e-01 4.41382699e-01 5.00000000e-01] [4.41382699e-01 5.58617301e-01 5.00000000e-01] [4.41382699e-01 8.82765398e-01 5.00000000e-01] [1.17234602e-01 5.58617301e-01 5.00000000e-01] [5.34912478e-01 8.76389695e-01 2.04184331e-01] [1.23610305e-01 6.58522783e-01 2.04184331e-01] [3.41477217e-01 4.65087522e-01 2.04184331e-01] [4.65087522e-01 1.23610305e-01 2.04184331e-01] [8.76389695e-01 3.41477217e-01 2.04184331e-01] [6.58522783e-01 5.34912478e-01 2.04184331e-01] [8.76389695e-01 5.34912478e-01 7.95815669e-01] [6.58522783e-01 1.23610305e-01 7.95815669e-01] [4.65087522e-01 3.41477217e-01 7.95815669e-01] [1.23610305e-01 4.65087522e-01 7.95815669e-01] [3.41477217e-01 8.76389695e-01 7.95815669e-01] [5.34912478e-01 6.58522783e-01 7.95815669e-01]] cellpar = Cell([[12.990511766864666, 1.041401571908411e-17, -3.0487536634282053e-37], [-6.495255883432333, 11.250113198265469, 1.1808808282436726e-36], [-2.0594433262923876e-36, 6.85403034546126e-36, 3.9924145695676283]]) forces = [[ 1.24488364e-10 9.97977448e-29 -2.92162743e-48] [-6.22441820e-11 1.07810086e-10 1.13164073e-47] [-6.22441820e-11 -1.07810086e-10 2.09963985e-30] [-1.24488364e-10 -1.23463810e-28 2.62454981e-30] [ 6.22441820e-11 -1.07810086e-10 -1.13164073e-47] [ 6.22441820e-11 1.07810086e-10 8.39477987e-48] [ 1.23937006e-09 -7.15550640e-10 -2.09963985e-30] [ 3.69950996e-27 1.43110128e-09 -2.09963985e-30] [-1.23937006e-09 -7.15550640e-10 -3.63260794e-47] [-1.23937006e-09 7.15550640e-10 8.39855939e-30] [-1.71597939e-25 -1.43110128e-09 4.19927970e-30] [ 1.23937006e-09 7.15550640e-10 2.62454981e-30] [ 9.38036720e-11 -5.41575753e-11 1.46974789e-29] [-9.27934562e-27 1.08315151e-10 -5.24909962e-30] [-9.38036720e-11 -5.41575753e-11 -3.14945977e-30] [-9.38036720e-11 5.41575753e-11 7.61119445e-30] [ 9.27934562e-27 -1.08315151e-10 -9.90176473e-48] [ 9.38036720e-11 5.41575753e-11 7.34873947e-30] [-5.05916461e-10 2.92091005e-10 4.14064842e-47] [-9.67872322e-26 -5.84182010e-10 -4.19927970e-30] [ 5.05916461e-10 2.92091005e-10 8.39855939e-30] [ 5.05916461e-10 -2.92091005e-10 -8.39855939e-30] [ 1.38761840e-25 5.84182010e-10 5.34037279e-47] [-5.05916461e-10 -2.92091005e-10 -6.29891954e-30] [ 3.01707678e-09 -3.86740911e-10 2.17928929e-09] [-1.17361093e-09 2.80623559e-09 2.17928929e-09] [-1.84346584e-09 -2.41949468e-09 2.17928929e-09] [-3.01707678e-09 3.86740911e-10 2.17928929e-09] [ 1.17361093e-09 -2.80623559e-09 2.17928929e-09] [ 1.84346584e-09 2.41949468e-09 2.17928929e-09] [-1.84346584e-09 2.41949468e-09 -2.17928929e-09] [ 3.01707678e-09 3.86740911e-10 -2.17928929e-09] [-1.17361093e-09 -2.80623559e-09 -2.17928929e-09] [ 1.84346584e-09 -2.41949468e-09 -2.17928929e-09] [-3.01707678e-09 -3.86740911e-10 -2.17928929e-09] [ 1.17361093e-09 2.80623559e-09 -2.17928929e-09]] stress = [-8.01119804e-11 -8.01119804e-11 -9.09291513e-11 -5.85445746e-33 1.01402178e-32 7.34147673e-27] energy per atom = -5.772313763425026 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1