element(s): ['H', 'O'] AFLOW prototype label: A2B_hP36_185_2cd_2c Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.59', '0.94061924', '0.33218826', '0.69602695', '0.45456837', '0.5116331', '0.32839387', '0.55496068', '0.66139783', '0.43079361', '0.12270319', '0.33425235', '0.97829283'] model name: Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.66781174 0. 0.69602695] [0.54543163 0. 0.5116331 ] [0.78845084 0.12270319 0.97829283] [0.67160613 0. 0.55496068] [0.33860217 0. 0.43079361]] spacegroup = 185 cell = [[7.59, 0, 0], [-3.795, 6.5731328147239, 0], [0, 0, 7.1393]] ========================================= Step Time Energy fmax BFGS: 0 11:24:59 -135.974147 0.3350 BFGS: 1 11:25:00 -135.996164 0.2693 BFGS: 2 11:25:00 -136.006057 0.2414 BFGS: 3 11:25:00 -136.013749 0.2243 BFGS: 4 11:25:00 -136.042502 0.2331 BFGS: 5 11:25:01 -136.074544 0.2848 BFGS: 6 11:25:01 -136.108535 0.3205 BFGS: 7 11:25:01 -136.143671 0.3253 BFGS: 8 11:25:02 -136.178010 0.3059 BFGS: 9 11:25:02 -136.209392 0.2674 BFGS: 10 11:25:02 -136.235805 0.2147 BFGS: 11 11:25:03 -136.255608 0.1526 BFGS: 12 11:25:03 -136.267585 0.0884 BFGS: 13 11:25:03 -136.271041 0.0557 BFGS: 14 11:25:04 -136.271920 0.0465 BFGS: 15 11:25:04 -136.273247 0.0410 BFGS: 16 11:25:05 -136.274004 0.0412 BFGS: 17 11:25:06 -136.275282 0.0569 BFGS: 18 11:25:06 -136.276889 0.0678 BFGS: 19 11:25:06 -136.278979 0.0727 BFGS: 20 11:25:07 -136.280809 0.0674 BFGS: 21 11:25:08 -136.282281 0.0502 BFGS: 22 11:25:08 -136.283405 0.0378 BFGS: 23 11:25:08 -136.284149 0.0339 BFGS: 24 11:25:09 -136.284711 0.0306 BFGS: 25 11:25:09 -136.285444 0.0435 BFGS: 26 11:25:10 -136.286703 0.0533 BFGS: 27 11:25:10 -136.288865 0.0637 BFGS: 28 11:25:10 -136.291731 0.0572 BFGS: 29 11:25:11 -136.293952 0.0358 BFGS: 30 11:25:11 -136.295189 0.0411 BFGS: 31 11:25:12 -136.295743 0.0417 BFGS: 32 11:25:12 -136.296443 0.0351 BFGS: 33 11:25:12 -136.297355 0.0253 BFGS: 34 11:25:12 -136.298208 0.0207 BFGS: 35 11:25:13 -136.298609 0.0163 BFGS: 36 11:25:13 -136.298747 0.0144 BFGS: 37 11:25:13 -136.298820 0.0137 BFGS: 38 11:25:14 -136.298947 0.0130 BFGS: 39 11:25:14 -136.299157 0.0129 BFGS: 40 11:25:15 -136.299428 0.0162 BFGS: 41 11:25:15 -136.299609 0.0138 BFGS: 42 11:25:15 -136.299643 0.0151 BFGS: 43 11:25:16 -136.299640 0.0156 BFGS: 44 11:25:16 -136.299643 0.0156 BFGS: 45 11:25:17 -136.299661 0.0155 BFGS: 46 11:25:17 -136.299706 0.0152 BFGS: 47 11:25:17 -136.299822 0.0156 BFGS: 48 11:25:18 -136.300103 0.0251 BFGS: 49 11:25:18 -136.300669 0.0361 BFGS: 50 11:25:19 -136.301295 0.0432 BFGS: 51 11:25:19 -136.301986 0.0474 BFGS: 52 11:25:20 -136.302724 0.0498 BFGS: 53 11:25:20 -136.303490 0.0508 BFGS: 54 11:25:20 -136.304270 0.0507 BFGS: 55 11:25:21 -136.305049 0.0499 BFGS: 56 11:25:21 -136.305815 0.0483 BFGS: 57 11:25:22 -136.306557 0.0462 BFGS: 58 11:25:22 -136.307264 0.0437 BFGS: 59 11:25:22 -136.307928 0.0407 BFGS: 60 11:25:23 -136.308542 0.0374 BFGS: 61 11:25:23 -136.309100 0.0339 BFGS: 62 11:25:23 -136.309597 0.0300 BFGS: 63 11:25:24 -136.310028 0.0260 BFGS: 64 11:25:24 -136.310390 0.0217 BFGS: 65 11:25:25 -136.310677 0.0172 BFGS: 66 11:25:25 -136.310887 0.0124 BFGS: 67 11:25:25 -136.311015 0.0073 BFGS: 68 11:25:26 -136.311055 0.0017 BFGS: 69 11:25:26 -136.311053 0.0004 BFGS: 70 11:25:26 -136.311053 0.0003 BFGS: 71 11:25:27 -136.311053 0.0001 BFGS: 72 11:25:27 -136.311053 0.0000 BFGS: 73 11:25:27 -136.311053 0.0000 BFGS: 74 11:25:27 -136.311053 0.0000 BFGS: 75 11:25:28 -136.311053 0.0000 BFGS: 76 11:25:28 -136.311053 0.0000 BFGS: 77 11:25:28 -136.311053 0.0000 Minimization converged after 77 steps. Maximum force component: 5.83924568356443e-09 eV/Angstrom Maximum stress component: 1.061523638122598e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.78021286e-01 0.00000000e+00 6.96146976e-01] [1.00000000e+00 6.78021286e-01 6.96146976e-01] [3.21978714e-01 3.21978714e-01 6.96146976e-01] [3.21978714e-01 7.16854581e-33 1.96146976e-01] [1.00000000e+00 3.21978714e-01 1.96146976e-01] [6.78021286e-01 6.78021286e-01 1.96146976e-01] [5.64524396e-01 9.20050055e-33 5.08142201e-01] [1.00000000e+00 5.64524396e-01 5.08142201e-01] [4.35475604e-01 4.35475604e-01 5.08142201e-01] [4.35475604e-01 0.00000000e+00 8.14220137e-03] [1.00000000e+00 4.35475604e-01 8.14220137e-03] [5.64524396e-01 5.64524396e-01 8.14220137e-03] [7.78845911e-01 1.17377705e-01 9.79037098e-01] [8.82622295e-01 6.61468205e-01 9.79037098e-01] [3.38531795e-01 2.21154089e-01 9.79037098e-01] [2.21154089e-01 8.82622295e-01 4.79037098e-01] [1.17377705e-01 3.38531795e-01 4.79037098e-01] [6.61468205e-01 7.78845911e-01 4.79037098e-01] [8.82622295e-01 2.21154089e-01 4.79037098e-01] [3.38531795e-01 1.17377705e-01 4.79037098e-01] [7.78845911e-01 6.61468205e-01 4.79037098e-01] [1.17377705e-01 7.78845911e-01 9.79037098e-01] [6.61468205e-01 8.82622295e-01 9.79037098e-01] [2.21154089e-01 3.38531795e-01 9.79037098e-01] [6.84302146e-01 0.00000000e+00 5.52499614e-01] [1.00000000e+00 6.84302146e-01 5.52499614e-01] [3.15697854e-01 3.15697854e-01 5.52499614e-01] [3.15697854e-01 0.00000000e+00 5.24996143e-02] [1.00000000e+00 3.15697854e-01 5.24996143e-02] [6.84302146e-01 6.84302146e-01 5.24996143e-02] [3.46087527e-01 1.07527780e-32 4.35137012e-01] [1.00000000e+00 3.46087527e-01 4.35137012e-01] [6.53912473e-01 6.53912473e-01 4.35137012e-01] [6.53912473e-01 8.69236615e-33 9.35137012e-01] [1.00000000e+00 6.53912473e-01 9.35137012e-01] [3.46087527e-01 3.46087527e-01 9.35137012e-01]] cellpar = Cell([[7.879689002949696, 3.576091446352625e-18, 1.971945361892096e-37], [-3.939844501474848, 6.824010850475312, 5.391519086102398e-37], [-3.792355542133358e-37, 1.9690796563670368e-36, 7.063486516595842]]) forces = [[ 3.28582369e-09 1.49122713e-27 -1.88408358e-09] [-1.64291184e-09 2.84560679e-09 -1.88408358e-09] [-1.64291184e-09 -2.84560679e-09 -1.88408358e-09] [-3.28582369e-09 -1.49132175e-27 -1.88408358e-09] [ 1.64291184e-09 -2.84560679e-09 -1.88408358e-09] [ 1.64291184e-09 2.84560679e-09 -1.88408358e-09] [ 2.12791601e-09 9.65810327e-28 -8.46276610e-11] [-1.06395800e-09 1.84282932e-09 -8.46276610e-11] [-1.06395800e-09 -1.84282932e-09 -8.46276610e-11] [-2.12791601e-09 -9.65656120e-28 -8.46276610e-11] [ 1.06395800e-09 -1.84282932e-09 -8.46276610e-11] [ 1.06395800e-09 1.84282932e-09 -8.46276610e-11] [ 1.05797643e-10 -4.36398508e-09 3.01610722e-10] [ 3.72642312e-09 2.27361599e-09 3.01610722e-10] [-3.83222077e-09 2.09036910e-09 3.01610722e-10] [-1.05797643e-10 4.36398508e-09 3.01610722e-10] [-3.72642312e-09 -2.27361599e-09 3.01610722e-10] [ 3.83222077e-09 -2.09036910e-09 3.01610722e-10] [ 3.83222077e-09 2.09036910e-09 3.01610722e-10] [-1.05797643e-10 -4.36398508e-09 3.01610722e-10] [-3.72642312e-09 2.27361599e-09 3.01610722e-10] [-3.83222077e-09 -2.09036910e-09 3.01610722e-10] [ 1.05797643e-10 4.36398508e-09 3.01610722e-10] [ 3.72642312e-09 -2.27361599e-09 3.01610722e-10] [-1.84004618e-09 -8.34631745e-28 2.09693179e-09] [ 9.20023091e-10 -1.59352674e-09 2.09693179e-09] [ 9.20023091e-10 1.59352674e-09 2.09693179e-09] [ 1.84004618e-09 8.35192495e-28 2.09693179e-09] [-9.20023091e-10 1.59352674e-09 2.09693179e-09] [-9.20023091e-10 -1.59352674e-09 2.09693179e-09] [-5.83924568e-09 -2.64826914e-27 -7.31440787e-10] [ 2.91962284e-09 -5.05693510e-09 -7.31440787e-10] [ 2.91962284e-09 5.05693510e-09 -7.31440787e-10] [ 5.83924568e-09 2.65006354e-27 -7.31440787e-10] [-2.91962284e-09 5.05693510e-09 -7.31440787e-10] [-2.91962284e-09 -5.05693510e-09 -7.31440787e-10]] stress = [1.06152364e-10 1.06152364e-10 4.82597458e-11 1.36383037e-32 4.72444700e-33 2.81238615e-26] energy per atom = -3.750203939927348 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0