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 09:58:29 -144.677605 3.215928 BFGS: 1 09:58:29 -145.620037 1.594678 BFGS: 2 09:58:29 -146.289138 1.814645 BFGS: 3 09:58:30 -146.574609 2.969379 BFGS: 4 09:58:30 -147.079250 1.635432 BFGS: 5 09:58:30 -147.479549 1.284101 BFGS: 6 09:58:30 -147.789033 1.042622 BFGS: 7 09:58:30 -148.012856 0.670030 BFGS: 8 09:58:30 -148.159026 0.424649 BFGS: 9 09:58:30 -148.229232 0.388781 BFGS: 10 09:58:30 -148.251281 0.382881 BFGS: 11 09:58:30 -148.298485 0.401779 BFGS: 12 09:58:30 -148.352202 0.531868 BFGS: 13 09:58:31 -148.388695 0.387180 BFGS: 14 09:58:31 -148.399105 0.383792 BFGS: 15 09:58:32 -148.421100 0.212863 BFGS: 16 09:58:32 -148.422689 0.203343 BFGS: 17 09:58:33 -148.428393 0.211182 BFGS: 18 09:58:33 -148.437476 0.370228 BFGS: 19 09:58:33 -148.450146 0.492261 BFGS: 20 09:58:34 -148.461492 0.544724 BFGS: 21 09:58:34 -148.474901 0.554584 BFGS: 22 09:58:35 -148.488160 0.535762 BFGS: 23 09:58:35 -148.500811 0.496701 BFGS: 24 09:58:36 -148.512470 0.443658 BFGS: 25 09:58:36 -148.522858 0.381405 BFGS: 26 09:58:36 -148.531817 0.313664 BFGS: 27 09:58:37 -148.539298 0.243416 BFGS: 28 09:58:37 -148.545351 0.173241 BFGS: 29 09:58:37 -148.550120 0.181127 BFGS: 30 09:58:38 -148.553844 0.203513 BFGS: 31 09:58:38 -148.556873 0.223298 BFGS: 32 09:58:39 -148.559649 0.239068 BFGS: 33 09:58:39 -148.562614 0.249238 BFGS: 34 09:58:39 -148.566052 0.252527 BFGS: 35 09:58:40 -148.570033 0.248158 BFGS: 36 09:58:40 -148.574449 0.235758 BFGS: 37 09:58:40 -148.579071 0.215076 BFGS: 38 09:58:41 -148.583619 0.185252 BFGS: 39 09:58:41 -148.587823 0.142580 BFGS: 40 09:58:41 -148.591157 0.076676 BFGS: 41 09:58:42 -148.592232 0.078409 BFGS: 42 09:58:42 -148.594509 0.088187 BFGS: 43 09:58:42 -148.596697 0.094170 BFGS: 44 09:58:43 -148.599020 0.103252 BFGS: 45 09:58:43 -148.601269 0.120606 BFGS: 46 09:58:43 -148.602857 0.156348 BFGS: 47 09:58:44 -148.605165 0.157117 BFGS: 48 09:58:44 -148.607221 0.166665 BFGS: 49 09:58:44 -148.609245 0.176261 BFGS: 50 09:58:45 -148.611428 0.182349 BFGS: 51 09:58:45 -148.613910 0.185060 BFGS: 52 09:58:45 -148.616741 0.185176 BFGS: 53 09:58:46 -148.619912 0.183359 BFGS: 54 09:58:46 -148.623384 0.180150 BFGS: 55 09:58:46 -148.627106 0.175954 BFGS: 56 09:58:47 -148.631028 0.171053 BFGS: 57 09:58:47 -148.635104 0.165646 BFGS: 58 09:58:48 -148.639290 0.159866 BFGS: 59 09:58:48 -148.643549 0.153803 BFGS: 60 09:58:48 -148.647847 0.147520 BFGS: 61 09:58:49 -148.652153 0.148984 BFGS: 62 09:58:49 -148.656437 0.150258 BFGS: 63 09:58:49 -148.660674 0.150159 BFGS: 64 09:58:50 -148.664838 0.148787 BFGS: 65 09:58:50 -148.668904 0.146231 BFGS: 66 09:58:51 -148.672851 0.142557 BFGS: 67 09:58:51 -148.676656 0.137750 BFGS: 68 09:58:52 -148.681681 0.172203 BFGS: 69 09:58:52 -148.689421 0.151955 BFGS: 70 09:58:52 -148.696907 0.118345 BFGS: 71 09:58:53 -148.702555 0.085207 BFGS: 72 09:58:53 -148.706725 0.053411 BFGS: 73 09:58:54 -148.709787 0.038352 BFGS: 74 09:58:54 -148.711930 0.024536 BFGS: 75 09:58:55 -148.713366 0.039432 BFGS: 76 09:58:55 -148.714831 0.064572 BFGS: 77 09:58:55 -148.717551 0.065248 BFGS: 78 09:58:56 -148.720401 0.078521 BFGS: 79 09:58:56 -148.722812 0.091080 BFGS: 80 09:58:56 -148.724966 0.100989 BFGS: 81 09:58:57 -148.726975 0.108167 BFGS: 82 09:58:57 -148.728870 0.112809 BFGS: 83 09:58:57 -148.730668 0.115153 BFGS: 84 09:58:58 -148.732370 0.115406 BFGS: 85 09:58:58 -148.733972 0.113731 BFGS: 86 09:58:58 -148.735465 0.110244 BFGS: 87 09:58:59 -148.736836 0.105021 BFGS: 88 09:58:59 -148.738070 0.098104 BFGS: 89 09:59:00 -148.739150 0.089479 BFGS: 90 09:59:00 -148.740056 0.079076 BFGS: 91 09:59:00 -148.740765 0.066726 BFGS: 92 09:59:01 -148.741245 0.052078 BFGS: 93 09:59:01 -148.741457 0.034313 BFGS: 94 09:59:02 -148.741345 0.012745 BFGS: 95 09:59:02 -148.741338 0.008658 BFGS: 96 09:59:02 -148.741339 0.007698 BFGS: 97 09:59:03 -148.741357 0.005065 BFGS: 98 09:59:03 -148.741381 0.001687 BFGS: 99 09:59:03 -148.741389 0.002326 BFGS: 100 09:59:04 -148.741394 0.002211 BFGS: 101 09:59:04 -148.741399 0.001384 BFGS: 102 09:59:04 -148.741402 0.000502 BFGS: 103 09:59:04 -148.741404 0.000105 BFGS: 104 09:59:05 -148.741404 0.000033 BFGS: 105 09:59:05 -148.741404 0.000009 BFGS: 106 09:59:05 -148.741404 0.000003 BFGS: 107 09:59:06 -148.741404 0.000001 BFGS: 108 09:59:06 -148.741404 0.000000 BFGS: 109 09:59:06 -148.741404 0.000000 BFGS: 110 09:59:07 -148.741404 0.000000 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