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 15:10:31 5.691505 7.877611 BFGS: 1 15:10:31 4.311551 6.677853 BFGS: 2 15:10:31 3.056694 5.774669 BFGS: 3 15:10:31 1.859823 5.671439 BFGS: 4 15:10:31 0.458917 8.355239 BFGS: 5 15:10:31 -1.877580 19.973187 BFGS: 6 15:10:31 -3.811309 4.113103 BFGS: 7 15:10:31 -4.136645 3.466343 BFGS: 8 15:10:31 -3.957265 19.138369 BFGS: 9 15:10:31 -4.933941 12.680634 BFGS: 10 15:10:31 -5.779170 4.352732 BFGS: 11 15:10:31 -6.324096 9.972980 BFGS: 12 15:10:31 -6.601922 12.475901 BFGS: 13 15:10:31 -6.827046 12.935624 BFGS: 14 15:10:31 -7.124247 12.452562 BFGS: 15 15:10:31 -7.544037 11.642860 BFGS: 16 15:10:31 -8.070284 10.705786 BFGS: 17 15:10:31 -8.618867 9.558471 BFGS: 18 15:10:31 -9.095819 9.028088 BFGS: 19 15:10:32 -9.641293 11.637374 BFGS: 20 15:10:32 -10.336852 8.833393 BFGS: 21 15:10:32 -10.079055 8.555230 BFGS: 22 15:10:32 -10.444826 3.894248 BFGS: 23 15:10:32 -10.460655 3.337587 BFGS: 24 15:10:32 -10.511974 2.763105 BFGS: 25 15:10:32 -10.552879 1.961610 BFGS: 26 15:10:32 -10.586337 2.301838 BFGS: 27 15:10:32 -10.620236 2.482935 BFGS: 28 15:10:32 -10.648595 1.371546 BFGS: 29 15:10:32 -10.663301 0.344298 BFGS: 30 15:10:32 -10.668451 0.210003 BFGS: 31 15:10:32 -10.672277 0.258042 BFGS: 32 15:10:32 -10.680534 0.516909 BFGS: 33 15:10:32 -10.702836 1.314980 BFGS: 34 15:10:32 -10.750396 2.556615 BFGS: 35 15:10:32 -10.837282 4.275162 BFGS: 36 15:10:32 -10.978155 6.385765 BFGS: 37 15:10:32 -11.183688 8.595725 BFGS: 38 15:10:32 -11.450041 10.278872 BFGS: 39 15:10:32 -11.744652 10.524315 BFGS: 40 15:10:32 -12.006549 9.775806 BFGS: 41 15:10:32 -11.853202 27.188334 BFGS: 42 15:10:32 -12.070523 8.904879 BFGS: 43 15:10:32 -12.104063 4.601357 BFGS: 44 15:10:32 -12.114470 8.577965 BFGS: 45 15:10:32 -12.135736 0.325581 BFGS: 46 15:10:32 -12.136382 0.555182 BFGS: 47 15:10:32 -12.136871 0.098186 BFGS: 48 15:10:32 -12.136873 0.094937 BFGS: 49 15:10:32 -12.136873 0.090097 BFGS: 50 15:10:32 -12.136873 0.066710 BFGS: 51 15:10:32 -12.136874 0.058703 BFGS: 52 15:10:32 -12.136877 0.048880 BFGS: 53 15:10:32 -12.136885 0.084551 BFGS: 54 15:10:32 -12.136905 0.210815 BFGS: 55 15:10:32 -12.136960 0.415070 BFGS: 56 15:10:32 -12.137107 0.754136 BFGS: 57 15:10:32 -12.137475 1.306543 BFGS: 58 15:10:32 -12.138284 2.227036 BFGS: 59 15:10:32 -12.139492 3.136304 BFGS: 60 15:10:32 -12.141312 3.572693 BFGS: 61 15:10:32 -12.144132 3.527689 BFGS: 62 15:10:32 -12.147989 3.095356 BFGS: 63 15:10:32 -12.152162 2.712167 BFGS: 64 15:10:32 -12.156236 2.448313 BFGS: 65 15:10:32 -12.160335 2.162966 BFGS: 66 15:10:32 -12.164191 2.196971 BFGS: 67 15:10:32 -12.169008 0.924827 BFGS: 68 15:10:32 -12.172129 2.190909 BFGS: 69 15:10:32 -12.175417 2.958746 BFGS: 70 15:10:32 -12.179003 3.420358 BFGS: 71 15:10:32 -12.183150 3.428798 BFGS: 72 15:10:32 -12.187790 2.954827 BFGS: 73 15:10:32 -12.192085 2.620803 BFGS: 74 15:10:32 -12.196362 2.096257 BFGS: 75 15:10:32 -12.199794 2.327630 BFGS: 76 15:10:32 -12.204201 0.490465 BFGS: 77 15:10:32 -12.206594 1.889364 BFGS: 78 15:10:32 -12.208631 2.571884 BFGS: 79 15:10:32 -12.211155 1.833060 BFGS: 80 15:10:32 -12.212612 0.025438 BFGS: 81 15:10:33 -12.212690 1.254897 BFGS: 82 15:10:33 -12.213006 0.019477 BFGS: 83 15:10:33 -12.213028 0.015469 BFGS: 84 15:10:33 -12.213031 0.011284 BFGS: 85 15:10:33 -12.213031 0.001527 BFGS: 86 15:10:33 -12.213031 0.000014 BFGS: 87 15:10:33 -12.213031 0.000004 BFGS: 88 15:10:33 -12.213031 0.000000 BFGS: 89 15:10:33 -12.213031 0.000000 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