element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_acde_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.638', '0.55248756', '1.110618', '0.59438243', '0.78748737', '0.96823305', '0.88080147', '0.76845321', '0.1153516'] 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. 0. 0. ] [0. 0.59438243 0.25 ] [0.25 0. 0.78748737] [0.25 0.5 0.96823305] [0.88080147 0.76845321 0.1153516 ]] spacegroup = 54 cell = [[7.638, 0, 0], [0, 4.2199, 0], [0, 0, 8.4829]] ========================================= Step Time Energy fmax BFGS: 0 15:47:24 -147.488450 21.9125 BFGS: 1 15:47:25 -150.562958 4.3841 BFGS: 2 15:47:26 -150.261079 35.1335 BFGS: 3 15:47:27 -151.692578 5.8379 BFGS: 4 15:47:28 -152.203031 4.1568 BFGS: 5 15:47:28 -152.560602 2.5129 BFGS: 6 15:47:30 -152.674859 0.8978 BFGS: 7 15:47:31 -152.857029 2.7439 BFGS: 8 15:47:32 -153.094189 7.3955 BFGS: 9 15:47:34 -153.449506 10.3821 BFGS: 10 15:47:35 -153.442988 10.5491 BFGS: 11 15:47:36 -153.544479 8.2661 BFGS: 12 15:47:36 -153.821892 5.9841 BFGS: 13 15:47:38 -153.922354 4.2311 BFGS: 14 15:47:38 -153.954226 3.2254 BFGS: 15 15:47:40 -153.996031 1.7015 BFGS: 16 15:47:41 -154.034838 0.7015 BFGS: 17 15:47:42 -154.060333 1.0397 BFGS: 18 15:47:43 -154.075591 0.9220 BFGS: 19 15:47:44 -154.084378 0.8721 BFGS: 20 15:47:45 -154.107988 1.2646 BFGS: 21 15:47:45 -154.122931 1.5494 BFGS: 22 15:47:46 -154.139773 1.3734 BFGS: 23 15:47:48 -154.157289 0.6603 BFGS: 24 15:47:49 -154.171605 0.9205 BFGS: 25 15:47:50 -154.178293 0.6721 BFGS: 26 15:47:52 -154.182157 0.1311 BFGS: 27 15:47:53 -154.182319 0.0719 BFGS: 28 15:47:54 -154.182600 0.0542 BFGS: 29 15:47:54 -154.182646 0.0512 BFGS: 30 15:47:56 -154.182729 0.0694 BFGS: 31 15:47:57 -154.182855 0.1258 BFGS: 32 15:47:58 -154.183158 0.2282 BFGS: 33 15:48:00 -154.183699 0.3264 BFGS: 34 15:48:01 -154.184421 0.3359 BFGS: 35 15:48:02 -154.184953 0.2011 BFGS: 36 15:48:03 -154.185133 0.0495 BFGS: 37 15:48:04 -154.185159 0.0104 BFGS: 38 15:48:04 -154.185167 0.0092 BFGS: 39 15:48:06 -154.185175 0.0089 BFGS: 40 15:48:07 -154.185183 0.0106 BFGS: 41 15:48:09 -154.185191 0.0149 BFGS: 42 15:48:09 -154.185205 0.0225 BFGS: 43 15:48:10 -154.185235 0.0333 BFGS: 44 15:48:11 -154.185289 0.0425 BFGS: 45 15:48:13 -154.185356 0.0379 BFGS: 46 15:48:13 -154.185397 0.0177 BFGS: 47 15:48:14 -154.185403 0.0029 BFGS: 48 15:48:15 -154.185401 0.0001 BFGS: 49 15:48:16 -154.185401 0.0000 BFGS: 50 15:48:17 -154.185401 0.0000 BFGS: 51 15:48:19 -154.185401 0.0000 BFGS: 52 15:48:19 -154.185401 0.0000 BFGS: 53 15:48:20 -154.185401 0.0000 BFGS: 54 15:48:21 -154.185401 0.0000 Minimization converged after 54 steps. Maximum force component: 2.099551045224646e-09 eV/Angstrom Maximum stress component: 4.800032576688772e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 2.58458659e-51 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.58458659e-51 5.00000000e-01] [3.40998796e-33 5.98522635e-01 2.50000000e-01] [5.00000000e-01 4.01477365e-01 2.50000000e-01] [0.00000000e+00 4.01477365e-01 7.50000000e-01] [5.00000000e-01 5.98522635e-01 7.50000000e-01] [2.50000000e-01 1.77125691e-34 8.15139005e-01] [7.50000000e-01 1.46938739e-35 6.84860995e-01] [7.50000000e-01 1.25207873e-34 1.84860995e-01] [2.50000000e-01 0.00000000e+00 3.15139005e-01] [2.50000000e-01 5.00000000e-01 9.71522423e-01] [7.50000000e-01 5.00000000e-01 5.28477577e-01] [7.50000000e-01 5.00000000e-01 2.84775775e-02] [2.50000000e-01 5.00000000e-01 4.71522423e-01] [8.88248156e-01 7.50164555e-01 1.06836305e-01] [6.11751844e-01 2.49835445e-01 1.06836305e-01] [1.11751844e-01 7.50164555e-01 3.93163695e-01] [3.88248156e-01 2.49835445e-01 3.93163695e-01] [1.11751844e-01 2.49835445e-01 8.93163695e-01] [3.88248156e-01 7.50164555e-01 8.93163695e-01] [8.88248156e-01 2.49835445e-01 6.06836305e-01] [6.11751844e-01 7.50164555e-01 6.06836305e-01]] cellpar = Cell([[7.614059305796439, -6.666266868322584e-35, 0.0], [2.6248928892967467e-35, 4.136467652654574, 0.0], [0.0, 0.0, 8.418920468245298]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.00643372e-30 3.29928003e-10 1.32827144e-29] [ 6.00643372e-30 -3.29928003e-10 3.98481433e-29] [-2.09363579e-45 -3.29928003e-10 -1.32827144e-29] [ 2.09363579e-45 3.29928003e-10 -6.64135722e-29] [ 0.00000000e+00 0.00000000e+00 -2.29153990e-10] [ 0.00000000e+00 0.00000000e+00 2.29153990e-10] [ 0.00000000e+00 0.00000000e+00 2.29153990e-10] [ 0.00000000e+00 0.00000000e+00 -2.29153990e-10] [-5.17668845e-66 -8.15774404e-31 -8.97965133e-11] [-5.17668845e-66 -8.15774404e-31 8.97965133e-11] [ 7.76503268e-66 1.22366161e-30 8.97965133e-11] [ 7.76503268e-66 1.22366161e-30 -8.97965133e-11] [ 2.09955105e-09 -1.52919572e-09 9.29841579e-10] [-2.09955105e-09 1.52919572e-09 9.29841579e-10] [-2.09955105e-09 -1.52919572e-09 -9.29841579e-10] [ 2.09955105e-09 1.52919572e-09 -9.29841579e-10] [-2.09955105e-09 1.52919572e-09 -9.29841579e-10] [ 2.09955105e-09 -1.52919572e-09 -9.29841579e-10] [ 2.09955105e-09 1.52919572e-09 9.29841579e-10] [-2.09955105e-09 -1.52919572e-09 9.29841579e-10]] stress = [-9.72769668e-12 -2.70290441e-11 4.80003258e-11 0.00000000e+00 0.00000000e+00 -2.56480589e-29] energy per atom = -6.328385076276716 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0