element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_48_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2508', '1.1477432', '0.54880739', '0.53383947', '0.39942263', '0.38668341', '0.4158417', '0.34881125', '0.45181576'] 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 0.25 ] [0.28383947 0. 0. ] [0.14942263 0. 0.5 ] [0. 0.13668341 0. ] [0.1658417 0.09881125 0.20181576]] spacegroup = 48 cell = [[8.2508, 0, 0], [0, 9.4698, 0], [0, 0, 4.5281]] ========================================= Step Time Energy fmax BFGS: 0 15:47:33 -144.677605 3.2159 BFGS: 1 15:47:34 -145.620037 1.5947 BFGS: 2 15:47:34 -146.289138 1.8146 BFGS: 3 15:47:34 -146.574609 2.9694 BFGS: 4 15:47:34 -147.079250 1.6354 BFGS: 5 15:47:35 -147.479549 1.2841 BFGS: 6 15:47:36 -147.789033 1.0426 BFGS: 7 15:47:37 -148.012856 0.6700 BFGS: 8 15:47:38 -148.159026 0.4246 BFGS: 9 15:47:39 -148.229232 0.3888 BFGS: 10 15:47:40 -148.251281 0.3829 BFGS: 11 15:47:41 -148.298485 0.4018 BFGS: 12 15:47:41 -148.352202 0.5319 BFGS: 13 15:47:42 -148.388695 0.3872 BFGS: 14 15:47:43 -148.399105 0.3838 BFGS: 15 15:47:45 -148.421100 0.2129 BFGS: 16 15:47:45 -148.422689 0.2033 BFGS: 17 15:47:46 -148.428393 0.2112 BFGS: 18 15:47:47 -148.437476 0.3702 BFGS: 19 15:47:48 -148.450146 0.4923 BFGS: 20 15:47:49 -148.461492 0.5447 BFGS: 21 15:47:50 -148.474901 0.5546 BFGS: 22 15:47:50 -148.488160 0.5358 BFGS: 23 15:47:51 -148.500811 0.4967 BFGS: 24 15:47:52 -148.512470 0.4437 BFGS: 25 15:47:53 -148.522858 0.3814 BFGS: 26 15:47:54 -148.531817 0.3137 BFGS: 27 15:47:54 -148.539298 0.2434 BFGS: 28 15:47:54 -148.545351 0.1732 BFGS: 29 15:47:55 -148.550120 0.1811 BFGS: 30 15:47:56 -148.553844 0.2035 BFGS: 31 15:47:57 -148.556873 0.2233 BFGS: 32 15:47:57 -148.559649 0.2391 BFGS: 33 15:47:58 -148.562614 0.2492 BFGS: 34 15:47:59 -148.566052 0.2525 BFGS: 35 15:48:00 -148.570033 0.2482 BFGS: 36 15:48:01 -148.574449 0.2358 BFGS: 37 15:48:02 -148.579071 0.2151 BFGS: 38 15:48:03 -148.583619 0.1853 BFGS: 39 15:48:04 -148.587823 0.1426 BFGS: 40 15:48:04 -148.591157 0.0767 BFGS: 41 15:48:06 -148.592232 0.0784 BFGS: 42 15:48:07 -148.594509 0.0882 BFGS: 43 15:48:08 -148.596697 0.0942 BFGS: 44 15:48:10 -148.599020 0.1033 BFGS: 45 15:48:10 -148.601269 0.1206 BFGS: 46 15:48:12 -148.602857 0.1563 BFGS: 47 15:48:13 -148.605165 0.1571 BFGS: 48 15:48:14 -148.607221 0.1667 BFGS: 49 15:48:15 -148.609245 0.1763 BFGS: 50 15:48:16 -148.611428 0.1823 BFGS: 51 15:48:17 -148.613910 0.1851 BFGS: 52 15:48:18 -148.616741 0.1852 BFGS: 53 15:48:19 -148.619912 0.1834 BFGS: 54 15:48:20 -148.623384 0.1802 BFGS: 55 15:48:21 -148.627106 0.1760 BFGS: 56 15:48:21 -148.631028 0.1711 BFGS: 57 15:48:22 -148.635104 0.1656 BFGS: 58 15:48:23 -148.639290 0.1599 BFGS: 59 15:48:24 -148.643549 0.1538 BFGS: 60 15:48:25 -148.647847 0.1475 BFGS: 61 15:48:25 -148.652153 0.1490 BFGS: 62 15:48:27 -148.656437 0.1503 BFGS: 63 15:48:27 -148.660674 0.1502 BFGS: 64 15:48:28 -148.664838 0.1488 BFGS: 65 15:48:28 -148.668904 0.1462 BFGS: 66 15:48:29 -148.672851 0.1426 BFGS: 67 15:48:30 -148.676656 0.1377 BFGS: 68 15:48:30 -148.681681 0.1722 BFGS: 69 15:48:31 -148.689421 0.1520 BFGS: 70 15:48:31 -148.696907 0.1183 BFGS: 71 15:48:32 -148.702555 0.0852 BFGS: 72 15:48:33 -148.706725 0.0534 BFGS: 73 15:48:33 -148.709787 0.0384 BFGS: 74 15:48:34 -148.711930 0.0245 BFGS: 75 15:48:34 -148.713366 0.0394 BFGS: 76 15:48:35 -148.714831 0.0646 BFGS: 77 15:48:35 -148.717551 0.0652 BFGS: 78 15:48:36 -148.720401 0.0785 BFGS: 79 15:48:36 -148.722812 0.0911 BFGS: 80 15:48:37 -148.724966 0.1010 BFGS: 81 15:48:38 -148.726975 0.1082 BFGS: 82 15:48:39 -148.728870 0.1128 BFGS: 83 15:48:40 -148.730668 0.1152 BFGS: 84 15:48:41 -148.732370 0.1154 BFGS: 85 15:48:41 -148.733972 0.1137 BFGS: 86 15:48:42 -148.735465 0.1102 BFGS: 87 15:48:43 -148.736836 0.1050 BFGS: 88 15:48:43 -148.738070 0.0981 BFGS: 89 15:48:44 -148.739150 0.0895 BFGS: 90 15:48:44 -148.740056 0.0791 BFGS: 91 15:48:45 -148.740765 0.0667 BFGS: 92 15:48:45 -148.741245 0.0521 BFGS: 93 15:48:45 -148.741457 0.0343 BFGS: 94 15:48:45 -148.741345 0.0127 BFGS: 95 15:48:45 -148.741338 0.0087 BFGS: 96 15:48:45 -148.741339 0.0077 BFGS: 97 15:48:45 -148.741357 0.0051 BFGS: 98 15:48:46 -148.741381 0.0017 BFGS: 99 15:48:46 -148.741389 0.0023 BFGS: 100 15:48:47 -148.741394 0.0022 BFGS: 101 15:48:47 -148.741399 0.0014 BFGS: 102 15:48:48 -148.741402 0.0005 BFGS: 103 15:48:49 -148.741404 0.0001 BFGS: 104 15:48:50 -148.741404 0.0000 BFGS: 105 15:48:50 -148.741404 0.0000 BFGS: 106 15:48:51 -148.741404 0.0000 BFGS: 107 15:48:52 -148.741404 0.0000 BFGS: 108 15:48:52 -148.741404 0.0000 BFGS: 109 15:48:53 -148.741404 0.0000 BFGS: 110 15:48:54 -148.741404 0.0000 Minimization converged after 110 steps. Maximum force component: 3.3146380586738422e-09 eV/Angstrom Maximum stress component: 5.723089795766157e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.12347499e-01 0.00000000e+00 0.00000000e+00] [7.87652501e-01 1.83670634e-37 1.05544706e-35] [2.87652501e-01 5.00000000e-01 5.00000000e-01] [7.12347499e-01 5.00000000e-01 5.00000000e-01] [1.18605141e-01 0.00000000e+00 5.00000000e-01] [8.81394859e-01 2.35098870e-38 5.00000000e-01] [3.81394859e-01 5.00000000e-01 0.00000000e+00] [6.18605141e-01 5.00000000e-01 1.80934295e-36] [0.00000000e+00 1.78366064e-01 0.00000000e+00] [0.00000000e+00 8.21633936e-01 0.00000000e+00] [5.00000000e-01 3.21633936e-01 5.00000000e-01] [5.00000000e-01 6.78366064e-01 5.00000000e-01] [1.34480987e-01 1.20812209e-01 2.18343833e-01] [8.65519013e-01 8.79187791e-01 2.18343833e-01] [8.65519013e-01 1.20812209e-01 7.81656167e-01] [1.34480987e-01 8.79187791e-01 7.81656167e-01] [3.65519013e-01 3.79187791e-01 2.81656167e-01] [6.34480987e-01 6.20812209e-01 2.81656167e-01] [6.34480987e-01 3.79187791e-01 7.18343833e-01] [3.65519013e-01 6.20812209e-01 7.18343833e-01]] cellpar = Cell([9.361666064650006, 9.097906441247915, 4.3459879279766644]) forces = [[ 0.00000000e+00 -1.37798068e-27 1.75533055e-27] [ 0.00000000e+00 0.00000000e+00 8.77665273e-28] [ 0.00000000e+00 0.00000000e+00 1.26164383e-27] [ 0.00000000e+00 0.00000000e+00 1.01480047e-27] [-4.46083351e-10 3.58849136e-30 -6.85675994e-30] [ 4.46083351e-10 3.58849136e-30 3.85692747e-30] [ 4.46083351e-10 3.58849136e-30 6.85675994e-30] [-4.46083351e-10 3.58849136e-30 -3.42837997e-30] [-4.14373049e-10 3.58849136e-30 -4.28547496e-31] [ 4.14373049e-10 3.58849136e-30 0.00000000e+00] [ 4.14373049e-10 -1.79424568e-30 0.00000000e+00] [-4.14373049e-10 -1.79424568e-30 0.00000000e+00] [ 0.00000000e+00 -6.90020961e-11 0.00000000e+00] [ 0.00000000e+00 6.90020961e-11 0.00000000e+00] [ 0.00000000e+00 6.90020961e-11 0.00000000e+00] [ 0.00000000e+00 -6.90020961e-11 0.00000000e+00] [-1.33671461e-09 -3.31463806e-09 6.82542966e-10] [ 1.33671461e-09 3.31463806e-09 6.82542966e-10] [ 1.33671461e-09 -3.31463806e-09 -6.82542966e-10] [-1.33671461e-09 3.31463806e-09 -6.82542966e-10] [ 1.33671461e-09 3.31463806e-09 -6.82542966e-10] [-1.33671461e-09 -3.31463806e-09 -6.82542966e-10] [-1.33671461e-09 3.31463806e-09 6.82542966e-10] [ 1.33671461e-09 -3.31463806e-09 6.82542966e-10]] stress = [2.26996910e-11 3.33084607e-11 5.72308980e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.101551879010284 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0