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 16:42:48 -311.351861 2.2301 BFGS: 1 16:42:49 -311.320644 2.0593 BFGS: 2 16:42:50 -311.648998 0.6720 BFGS: 3 16:42:50 -311.714467 0.6615 BFGS: 4 16:42:51 -311.762521 0.3284 BFGS: 5 16:42:51 -311.805796 0.2263 BFGS: 6 16:42:52 -311.819752 0.1753 BFGS: 7 16:42:53 -311.829980 0.1770 BFGS: 8 16:42:54 -311.842990 0.1623 BFGS: 9 16:42:54 -311.859054 0.1587 BFGS: 10 16:42:55 -311.869220 0.1273 BFGS: 11 16:42:55 -311.871765 0.1302 BFGS: 12 16:42:56 -311.872430 0.1266 BFGS: 13 16:42:57 -311.873187 0.1169 BFGS: 14 16:42:58 -311.874782 0.0997 BFGS: 15 16:42:59 -311.878512 0.1231 BFGS: 16 16:42:59 -311.884329 0.1376 BFGS: 17 16:43:00 -311.889964 0.1050 BFGS: 18 16:43:01 -311.895193 0.0882 BFGS: 19 16:43:02 -311.899366 0.0882 BFGS: 20 16:43:02 -311.901966 0.0789 BFGS: 21 16:43:03 -311.905650 0.0796 BFGS: 22 16:43:04 -311.909634 0.1242 BFGS: 23 16:43:05 -311.914521 0.1585 BFGS: 24 16:43:06 -311.919134 0.1596 BFGS: 25 16:43:07 -311.926287 0.1614 BFGS: 26 16:43:08 -311.939295 0.2461 BFGS: 27 16:43:09 -311.953857 0.3411 BFGS: 28 16:43:10 -311.934738 0.9800 BFGS: 29 16:43:11 -312.002358 0.3888 BFGS: 30 16:43:13 -312.017303 0.3270 BFGS: 31 16:43:13 -312.023928 0.1702 BFGS: 32 16:43:15 -312.025389 0.2428 BFGS: 33 16:43:16 -312.027381 0.2233 BFGS: 34 16:43:17 -312.030423 0.2079 BFGS: 35 16:43:18 -312.038007 0.1872 BFGS: 36 16:43:19 -312.043500 0.1870 BFGS: 37 16:43:20 -312.046945 0.2052 BFGS: 38 16:43:21 -312.048387 0.2148 BFGS: 39 16:43:22 -312.050852 0.2256 BFGS: 40 16:43:22 -312.055699 0.2338 BFGS: 41 16:43:23 -312.061455 0.2357 BFGS: 42 16:43:24 -312.067990 0.2339 BFGS: 43 16:43:26 -312.075065 0.2300 BFGS: 44 16:43:26 -312.082489 0.2245 BFGS: 45 16:43:27 -312.090106 0.2180 BFGS: 46 16:43:27 -312.097787 0.2107 BFGS: 47 16:43:28 -312.105419 0.2029 BFGS: 48 16:43:29 -312.112908 0.1946 BFGS: 49 16:43:29 -312.120177 0.1861 BFGS: 50 16:43:30 -312.127164 0.1772 BFGS: 51 16:43:31 -312.133823 0.1682 BFGS: 52 16:43:32 -312.140116 0.1591 BFGS: 53 16:43:33 -312.146018 0.1499 BFGS: 54 16:43:33 -312.151508 0.1406 BFGS: 55 16:43:34 -312.156571 0.1316 BFGS: 56 16:43:35 -312.161198 0.1301 BFGS: 57 16:43:36 -312.165380 0.1286 BFGS: 58 16:43:37 -312.169111 0.1270 BFGS: 59 16:43:38 -312.172388 0.1252 BFGS: 60 16:43:39 -312.175208 0.1235 BFGS: 61 16:43:39 -312.177570 0.1216 BFGS: 62 16:43:40 -312.180107 0.1372 BFGS: 63 16:43:40 -312.181858 0.1390 BFGS: 64 16:43:41 -312.183794 0.1328 BFGS: 65 16:43:42 -312.185448 0.1382 BFGS: 66 16:43:42 -312.186904 0.1321 BFGS: 67 16:43:43 -312.188144 0.1372 BFGS: 68 16:43:44 -312.189210 0.1323 BFGS: 69 16:43:45 -312.190083 0.1366 BFGS: 70 16:43:46 -312.190788 0.1300 BFGS: 71 16:43:46 -312.191185 0.1336 BFGS: 72 16:43:47 -312.191668 0.1265 BFGS: 73 16:43:49 -312.192173 0.1267 BFGS: 74 16:43:50 -312.193379 0.1214 BFGS: 75 16:43:51 -312.195076 0.1189 BFGS: 76 16:43:52 -312.197407 0.1201 BFGS: 77 16:43:53 -312.198985 0.1240 BFGS: 78 16:43:54 -312.200135 0.1335 BFGS: 79 16:43:55 -312.200438 0.1355 BFGS: 80 16:43:55 -312.200623 0.1383 BFGS: 81 16:43:56 -312.200770 0.1393 BFGS: 82 16:43:56 -312.200876 0.1420 BFGS: 83 16:43:57 -312.200915 0.1423 BFGS: 84 16:43:58 -312.201010 0.1454 BFGS: 85 16:43:59 -312.201099 0.1467 BFGS: 86 16:43:59 -312.201348 0.1492 BFGS: 87 16:44:00 -312.201867 0.1518 BFGS: 88 16:44:01 -312.203133 0.1536 BFGS: 89 16:44:02 -312.205444 0.1509 BFGS: 90 16:44:03 -312.209613 0.1388 BFGS: 91 16:44:04 -312.216469 0.1098 BFGS: 92 16:44:05 -312.221825 0.0951 BFGS: 93 16:44:06 -312.225721 0.0720 BFGS: 94 16:44:07 -312.227488 0.0518 BFGS: 95 16:44:08 -312.228372 0.0312 BFGS: 96 16:44:09 -312.228641 0.0100 BFGS: 97 16:44:10 -312.228587 0.0079 BFGS: 98 16:44:11 -312.228565 0.0077 BFGS: 99 16:44:12 -312.228551 0.0075 BFGS: 100 16:44:13 -312.228546 0.0075 BFGS: 101 16:44:14 -312.228539 0.0077 BFGS: 102 16:44:15 -312.228537 0.0078 BFGS: 103 16:44:17 -312.228527 0.0083 BFGS: 104 16:44:18 -312.228517 0.0088 BFGS: 105 16:44:18 -312.228498 0.0098 BFGS: 106 16:44:19 -312.228473 0.0113 BFGS: 107 16:44:20 -312.228439 0.0136 BFGS: 108 16:44:20 -312.228408 0.0169 BFGS: 109 16:44:21 -312.228414 0.0204 BFGS: 110 16:44:22 -312.228533 0.0218 BFGS: 111 16:44:23 -312.228818 0.0177 BFGS: 112 16:44:24 -312.229129 0.0074 BFGS: 113 16:44:24 -312.229272 0.0011 BFGS: 114 16:44:25 -312.229294 0.0001 BFGS: 115 16:44:26 -312.229294 0.0000 BFGS: 116 16:44:28 -312.229294 0.0000 BFGS: 117 16:44:29 -312.229294 0.0000 BFGS: 118 16:44:30 -312.229294 0.0000 BFGS: 119 16:44:31 -312.229294 0.0000 Minimization converged after 119 steps. Maximum force component: 5.013451705469378e-09 eV/Angstrom Maximum stress component: 1.8162457685197586e-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 8.77447442e-35] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 6.18985995e-35] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [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 0.00000000e+00 1.73936430e-36] [7.92143629e-01 0.00000000e+00 5.00000000e-01] [7.07856371e-01 5.00000000e-01 2.53457934e-36] [2.92143629e-01 5.00000000e-01 5.00000000e-01] [7.92143629e-01 9.52445589e-36 1.88078917e-37] [2.07856371e-01 0.00000000e+00 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([[9.791680755080266, -3.035060015717543e-36, 0.0], [1.3715944370915768e-35, 10.3716340004034, 0.0], [0.0, 0.0, 8.582397874006647]]) forces = [[-4.94353545e-28 -5.23633702e-28 -1.02908836e-27] [ 1.38495645e-63 1.04726740e-27 -8.66600724e-28] [-1.23588386e-28 -7.85450552e-28 -8.66600724e-28] [ 2.76991291e-63 2.09453481e-27 0.00000000e+00] [-1.38495645e-63 -1.04726740e-27 8.66600724e-28] [ 4.94353545e-28 5.23633702e-28 8.66600724e-28] [ 1.23588386e-28 1.57090110e-27 0.00000000e+00] [-1.23588386e-28 3.92725276e-28 3.24975271e-28] [-7.58969310e-10 2.35252503e-46 0.00000000e+00] [ 7.58969310e-10 -2.35252503e-46 0.00000000e+00] [-7.58969310e-10 2.35252503e-46 0.00000000e+00] [ 7.58969310e-10 -2.35252503e-46 0.00000000e+00] [ 7.58969310e-10 -2.35252503e-46 0.00000000e+00] [-7.58969310e-10 2.35252503e-46 0.00000000e+00] [ 7.58969310e-10 -2.35252503e-46 0.00000000e+00] [-7.58969310e-10 2.35252503e-46 0.00000000e+00] [ 6.98172079e-46 5.27939242e-10 -4.41223120e-10] [-6.98172079e-46 -5.27939242e-10 -4.41223120e-10] [ 6.98172079e-46 5.27939242e-10 4.41223120e-10] [-6.98172079e-46 -5.27939242e-10 4.41223120e-10] [ 6.98172079e-46 5.27939242e-10 -4.41223120e-10] [-6.98172079e-46 -5.27939242e-10 -4.41223120e-10] [ 6.98172079e-46 5.27939242e-10 4.41223120e-10] [-6.98172079e-46 -5.27939242e-10 4.41223120e-10] [ 3.32061212e-12 1.03576232e-10 0.00000000e+00] [-3.32061212e-12 -1.03576232e-10 0.00000000e+00] [-3.32061212e-12 1.03576232e-10 0.00000000e+00] [ 3.32061212e-12 -1.03576232e-10 0.00000000e+00] [ 3.32061212e-12 1.03576232e-10 -4.23144885e-31] [-3.32061212e-12 -1.03576232e-10 0.00000000e+00] [-3.32061212e-12 1.03576232e-10 0.00000000e+00] [ 3.32061212e-12 -1.03576232e-10 0.00000000e+00] [-4.36430249e-09 -5.01345171e-09 -1.56259576e-09] [ 4.36430249e-09 5.01345171e-09 -1.56259576e-09] [ 4.36430249e-09 -5.01345171e-09 1.56259576e-09] [-4.36430249e-09 5.01345171e-09 1.56259576e-09] [-4.36430249e-09 -5.01345171e-09 -1.56259576e-09] [ 4.36430249e-09 5.01345171e-09 -1.56259576e-09] [ 4.36430249e-09 -5.01345171e-09 1.56259576e-09] [-4.36430249e-09 5.01345171e-09 1.56259576e-09] [ 4.36430249e-09 5.01345171e-09 1.56259576e-09] [-4.36430249e-09 -5.01345171e-09 1.56259576e-09] [-4.36430249e-09 5.01345171e-09 -1.56259576e-09] [ 4.36430249e-09 -5.01345171e-09 -1.56259576e-09] [ 4.36430249e-09 5.01345171e-09 1.56259576e-09] [-4.36430249e-09 -5.01345171e-09 1.56259576e-09] [-4.36430249e-09 5.01345171e-09 -1.56259576e-09] [ 4.36430249e-09 -5.01345171e-09 -1.56259576e-09]] stress = [-1.81624577e-10 3.42138802e-11 3.31169353e-12 0.00000000e+00 0.00000000e+00 2.90953592e-46] energy per atom = -6.408770332967137 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0