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 17:02:18 -147.488450 21.912526 BFGS: 1 17:02:19 -150.562958 4.384101 BFGS: 2 17:02:19 -150.261079 35.133507 BFGS: 3 17:02:19 -151.692578 5.837896 BFGS: 4 17:02:20 -152.203031 4.156817 BFGS: 5 17:02:20 -152.560602 2.512857 BFGS: 6 17:02:21 -152.674859 0.897794 BFGS: 7 17:02:21 -152.857029 2.743864 BFGS: 8 17:02:22 -153.094189 7.395531 BFGS: 9 17:02:23 -153.449506 10.382067 BFGS: 10 17:02:23 -153.442988 10.549071 BFGS: 11 17:02:23 -153.544479 8.266073 BFGS: 12 17:02:23 -153.821892 5.984055 BFGS: 13 17:02:23 -153.922354 4.231117 BFGS: 14 17:02:24 -153.954226 3.225411 BFGS: 15 17:02:24 -153.996031 1.701517 BFGS: 16 17:02:24 -154.034838 0.701535 BFGS: 17 17:02:24 -154.060333 1.039715 BFGS: 18 17:02:24 -154.075591 0.921968 BFGS: 19 17:02:24 -154.084378 0.872104 BFGS: 20 17:02:24 -154.107988 1.264640 BFGS: 21 17:02:24 -154.122931 1.549442 BFGS: 22 17:02:24 -154.139773 1.373372 BFGS: 23 17:02:24 -154.157289 0.660271 BFGS: 24 17:02:24 -154.171605 0.920515 BFGS: 25 17:02:24 -154.178293 0.672050 BFGS: 26 17:02:24 -154.182157 0.131062 BFGS: 27 17:02:24 -154.182320 0.071887 BFGS: 28 17:02:24 -154.182600 0.054165 BFGS: 29 17:02:24 -154.182646 0.051214 BFGS: 30 17:02:25 -154.182729 0.069405 BFGS: 31 17:02:26 -154.182855 0.125846 BFGS: 32 17:02:26 -154.183158 0.228172 BFGS: 33 17:02:27 -154.183699 0.326446 BFGS: 34 17:02:27 -154.184421 0.335854 BFGS: 35 17:02:27 -154.184953 0.201088 BFGS: 36 17:02:28 -154.185133 0.049517 BFGS: 37 17:02:29 -154.185159 0.010441 BFGS: 38 17:02:29 -154.185167 0.009167 BFGS: 39 17:02:30 -154.185175 0.008935 BFGS: 40 17:02:31 -154.185183 0.010598 BFGS: 41 17:02:31 -154.185191 0.014900 BFGS: 42 17:02:32 -154.185205 0.022475 BFGS: 43 17:02:32 -154.185235 0.033349 BFGS: 44 17:02:33 -154.185289 0.042496 BFGS: 45 17:02:33 -154.185356 0.037928 BFGS: 46 17:02:34 -154.185397 0.017681 BFGS: 47 17:02:34 -154.185403 0.002930 BFGS: 48 17:02:34 -154.185401 0.000084 BFGS: 49 17:02:35 -154.185401 0.000032 BFGS: 50 17:02:35 -154.185401 0.000003 BFGS: 51 17:02:36 -154.185401 0.000001 BFGS: 52 17:02:36 -154.185401 0.000000 BFGS: 53 17:02:36 -154.185401 0.000000 BFGS: 54 17:02:37 -154.185401 0.000000 Minimization converged after 54 steps. Maximum force component: 2.1547152142398314e-09 eV/Angstrom Maximum stress component: 4.083715191613201e-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 2.26151327e-51 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.26151327e-51 5.00000000e-01] [1.74653371e-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 4.22825321e-34 8.15139005e-01] [7.50000000e-01 0.00000000e+00 6.84860995e-01] [7.50000000e-01 0.00000000e+00 1.84860995e-01] [2.50000000e-01 2.84619870e-34 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([[7.614059305795212, -1.8330009763334613e-35, 0.0], [4.3461314966882875e-35, 4.136467652652663, 0.0], [0.0, 0.0, 8.418920468240287]]) 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] [-1.80193011e-29 2.56921588e-10 1.06261716e-28] [ 6.00643372e-30 -2.56921588e-10 -5.31308578e-29] [-1.80193011e-29 -2.56921588e-10 -5.31308578e-29] [-6.00643372e-30 2.56921588e-10 5.31308578e-29] [-1.50160843e-30 3.61495702e-66 -2.86999846e-10] [-2.62781475e-30 6.32617479e-66 2.86999846e-10] [ 1.50160843e-30 8.15774404e-31 2.86999846e-10] [ 3.00321686e-30 -4.07887202e-31 -2.86999846e-10] [-3.00321686e-30 7.22991405e-66 -6.70017943e-12] [-3.00321686e-30 7.22991405e-66 6.70017943e-12] [ 1.50160843e-30 -3.61495702e-66 6.70017943e-12] [ 0.00000000e+00 0.00000000e+00 -6.70017943e-12] [ 2.15471521e-09 -1.63927463e-09 9.29737665e-10] [-2.15471521e-09 1.63927463e-09 9.29737665e-10] [-2.15471521e-09 -1.63927463e-09 -9.29737665e-10] [ 2.15471521e-09 1.63927463e-09 -9.29737665e-10] [-2.15471521e-09 1.63927463e-09 -9.29737665e-10] [ 2.15471521e-09 -1.63927463e-09 -9.29737665e-10] [ 2.15471521e-09 1.63927463e-09 9.29737665e-10] [-2.15471521e-09 -1.63927463e-09 9.29737665e-10]] stress = [-1.88763594e-11 -3.58090764e-11 4.08371519e-11 0.00000000e+00 0.00000000e+00 8.01501841e-31] energy per atom = -6.32838507616511 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0