element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP3_123_h_a Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4116', '2.3361254', '0.80662489'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.5 0.5 0.80662489] [0. 0. 0. ]] spacegroup = 123 cell = [[2.4116, 0, 0], [0, 2.4116, 0], [0, 0, 5.6338]] ========================================= Step Time Energy fmax BFGS: 0 18:07:17 5.691505 7.8776 BFGS: 1 18:07:17 4.311551 6.6779 BFGS: 2 18:07:17 3.056694 5.7747 BFGS: 3 18:07:17 1.859823 5.6714 BFGS: 4 18:07:17 0.458917 8.3552 BFGS: 5 18:07:17 -1.877580 19.9732 BFGS: 6 18:07:17 -3.811309 4.1131 BFGS: 7 18:07:17 -4.136645 3.4663 BFGS: 8 18:07:17 -3.957265 19.1384 BFGS: 9 18:07:17 -4.933941 12.6806 BFGS: 10 18:07:17 -5.779170 4.3527 BFGS: 11 18:07:17 -6.324096 9.9730 BFGS: 12 18:07:17 -6.601922 12.4759 BFGS: 13 18:07:17 -6.827046 12.9356 BFGS: 14 18:07:17 -7.124247 12.4526 BFGS: 15 18:07:17 -7.544037 11.6429 BFGS: 16 18:07:17 -8.070284 10.7058 BFGS: 17 18:07:17 -8.618867 9.5585 BFGS: 18 18:07:17 -9.095819 9.0281 BFGS: 19 18:07:17 -9.641293 11.6374 BFGS: 20 18:07:17 -10.336852 8.8334 BFGS: 21 18:07:17 -10.079055 8.5552 BFGS: 22 18:07:17 -10.444826 3.8942 BFGS: 23 18:07:17 -10.460655 3.3376 BFGS: 24 18:07:17 -10.511974 2.7631 BFGS: 25 18:07:17 -10.552879 1.9616 BFGS: 26 18:07:17 -10.586337 2.3018 BFGS: 27 18:07:17 -10.620236 2.4829 BFGS: 28 18:07:18 -10.648595 1.3715 BFGS: 29 18:07:18 -10.663301 0.3443 BFGS: 30 18:07:18 -10.668451 0.2100 BFGS: 31 18:07:18 -10.672277 0.2580 BFGS: 32 18:07:18 -10.680534 0.5169 BFGS: 33 18:07:18 -10.702836 1.3150 BFGS: 34 18:07:18 -10.750396 2.5566 BFGS: 35 18:07:18 -10.837282 4.2752 BFGS: 36 18:07:18 -10.978155 6.3858 BFGS: 37 18:07:18 -11.183688 8.5957 BFGS: 38 18:07:18 -11.450041 10.2789 BFGS: 39 18:07:18 -11.744652 10.5243 BFGS: 40 18:07:18 -12.006549 9.7758 BFGS: 41 18:07:18 -11.853202 27.1883 BFGS: 42 18:07:18 -12.070523 8.9049 BFGS: 43 18:07:18 -12.104063 4.6014 BFGS: 44 18:07:18 -12.114470 8.5780 BFGS: 45 18:07:18 -12.135736 0.3256 BFGS: 46 18:07:18 -12.136382 0.5552 BFGS: 47 18:07:18 -12.136871 0.0982 BFGS: 48 18:07:18 -12.136873 0.0949 BFGS: 49 18:07:18 -12.136873 0.0901 BFGS: 50 18:07:18 -12.136873 0.0667 BFGS: 51 18:07:18 -12.136874 0.0587 BFGS: 52 18:07:18 -12.136877 0.0489 BFGS: 53 18:07:18 -12.136885 0.0846 BFGS: 54 18:07:18 -12.136905 0.2108 BFGS: 55 18:07:18 -12.136960 0.4151 BFGS: 56 18:07:18 -12.137107 0.7541 BFGS: 57 18:07:18 -12.137475 1.3065 BFGS: 58 18:07:18 -12.138284 2.2270 BFGS: 59 18:07:18 -12.139492 3.1363 BFGS: 60 18:07:18 -12.141312 3.5727 BFGS: 61 18:07:18 -12.144132 3.5277 BFGS: 62 18:07:18 -12.147989 3.0954 BFGS: 63 18:07:18 -12.152162 2.7122 BFGS: 64 18:07:18 -12.156236 2.4483 BFGS: 65 18:07:18 -12.160335 2.1630 BFGS: 66 18:07:18 -12.164191 2.1970 BFGS: 67 18:07:18 -12.169008 0.9248 BFGS: 68 18:07:18 -12.172129 2.1909 BFGS: 69 18:07:18 -12.175417 2.9587 BFGS: 70 18:07:18 -12.179003 3.4204 BFGS: 71 18:07:18 -12.183150 3.4288 BFGS: 72 18:07:18 -12.187790 2.9548 BFGS: 73 18:07:18 -12.192085 2.6208 BFGS: 74 18:07:18 -12.196362 2.0963 BFGS: 75 18:07:18 -12.199794 2.3276 BFGS: 76 18:07:18 -12.204201 0.4905 BFGS: 77 18:07:18 -12.206594 1.8894 BFGS: 78 18:07:18 -12.208631 2.5719 BFGS: 79 18:07:18 -12.211155 1.8331 BFGS: 80 18:07:18 -12.212612 0.0254 BFGS: 81 18:07:18 -12.212690 1.2549 BFGS: 82 18:07:18 -12.213006 0.0195 BFGS: 83 18:07:18 -12.213028 0.0155 BFGS: 84 18:07:18 -12.213031 0.0113 BFGS: 85 18:07:18 -12.213031 0.0015 BFGS: 86 18:07:18 -12.213031 0.0000 BFGS: 87 18:07:18 -12.213031 0.0000 BFGS: 88 18:07:18 -12.213031 0.0000 BFGS: 89 18:07:18 -12.213031 0.0000 Minimization converged after 89 steps. Maximum force component: 2.6543502578723475e-09 eV/Angstrom Maximum stress component: 4.695296598548249e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'Si'] basis = [[0.5 0.5 0.85598713] [0.5 0.5 0.14401287] [0. 0. 0. ]] cellpar = Cell([[2.9410419995597747, -2.9998958095442554e-31, -2.813624905186584e-32], [-6.33583628371755e-31, 2.9410419995597743, 7.442080408112643e-18], [-1.3111432966578353e-32, 2.498718529608636e-17, 5.279551396041808]]) forces = [[-4.64014611e-30 1.25625715e-26 2.65435026e-09] [ 6.59191148e-42 -1.25625715e-26 -2.65435026e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 4.69529660e-10 4.69529660e-10 8.73417638e-11 -1.57857272e-26 1.01609001e-31 -4.06871005e-48] energy per atom = -3.975003665812636 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0