element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 15:04:30 -16.317973 1.007369 BFGS: 1 15:04:30 -16.281176 2.061730 BFGS: 2 15:04:30 -16.344861 0.466082 BFGS: 3 15:04:30 -16.355694 0.459250 BFGS: 4 15:04:30 -16.413811 0.673666 BFGS: 5 15:04:30 -16.466050 0.772759 BFGS: 6 15:04:30 -16.514800 0.830047 BFGS: 7 15:04:30 -16.560469 0.878503 BFGS: 8 15:04:30 -16.603008 0.879699 BFGS: 9 15:04:30 -16.642300 0.850561 BFGS: 10 15:04:30 -16.678286 0.803104 BFGS: 11 15:04:30 -16.710997 0.745871 BFGS: 12 15:04:30 -16.740543 0.684758 BFGS: 13 15:04:30 -16.767094 0.623648 BFGS: 14 15:04:30 -16.790849 0.564928 BFGS: 15 15:04:30 -16.812020 0.509920 BFGS: 16 15:04:30 -16.830820 0.459215 BFGS: 17 15:04:30 -16.847450 0.412933 BFGS: 18 15:04:30 -16.862101 0.370904 BFGS: 19 15:04:30 -16.874947 0.332797 BFGS: 20 15:04:30 -16.886150 0.298202 BFGS: 21 15:04:30 -16.895858 0.266687 BFGS: 22 15:04:30 -16.904205 0.237821 BFGS: 23 15:04:31 -16.911314 0.211194 BFGS: 24 15:04:31 -16.917299 0.186417 BFGS: 25 15:04:31 -16.922263 0.163116 BFGS: 26 15:04:31 -16.926300 0.140926 BFGS: 27 15:04:31 -16.929498 0.119463 BFGS: 28 15:04:31 -16.931937 0.098292 BFGS: 29 15:04:31 -16.933689 0.076853 BFGS: 30 15:04:31 -16.934823 0.054270 BFGS: 31 15:04:31 -16.935398 0.028715 BFGS: 32 15:04:31 -16.935497 0.007342 BFGS: 33 15:04:31 -16.935499 0.001969 BFGS: 34 15:04:31 -16.935499 0.002584 BFGS: 35 15:04:31 -16.935499 0.004003 BFGS: 36 15:04:31 -16.935500 0.008047 BFGS: 37 15:04:31 -16.935503 0.015396 BFGS: 38 15:04:31 -16.935509 0.025885 BFGS: 39 15:04:31 -16.935524 0.038982 BFGS: 40 15:04:31 -16.935552 0.047332 BFGS: 41 15:04:31 -16.935583 0.036259 BFGS: 42 15:04:31 -16.935594 0.015468 BFGS: 43 15:04:31 -16.935597 0.002930 BFGS: 44 15:04:31 -16.935598 0.000130 BFGS: 45 15:04:31 -16.935598 0.000013 BFGS: 46 15:04:31 -16.935598 0.000000 BFGS: 47 15:04:31 -16.935598 0.000000 BFGS: 48 15:04:31 -16.935598 0.000000 Minimization converged after 48 steps. Maximum force component: 3.0803926819229926e-09 eV/Angstrom Maximum stress component: 4.8337255480651276e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.44606234e-01] [4.72597431e-17 2.18432350e-16 4.55393766e-01] [6.66666667e-01 3.33333333e-01 8.77939568e-01] [6.66666667e-01 3.33333333e-01 7.88727099e-01] [3.33333333e-01 6.66666667e-01 2.11272901e-01] [3.33333333e-01 6.66666667e-01 1.22060432e-01]] cellpar = Cell([[4.541883338836413, 1.272293241749743e-16, 9.794309469273172e-17], [-2.2709416694182063, 3.9333863524576205, 1.2972440832345602e-16], [4.969324722739482e-17, 1.2478028714015687e-15, 13.947121215765321]]) forces = [[-1.09753624e-26 -2.75592559e-25 -3.08039268e-09] [ 1.09753627e-26 2.75592560e-25 3.08039268e-09] [-1.09753627e-26 -2.75592560e-25 -3.08039268e-09] [ 1.09753627e-26 2.75592560e-25 3.08039268e-09] [-1.09753627e-26 -2.75592560e-25 -3.08039268e-09] [ 1.09753625e-26 2.75592560e-25 3.08039268e-09]] stress = [-7.16353045e-13 -7.16353045e-13 4.83372555e-11 1.80907382e-27 3.25380406e-28 1.06653017e-28] energy per atom = -2.713957018864877 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 15:04:32 -15.884852 1.129059 BFGS: 1 15:04:32 -15.860005 2.052594 BFGS: 2 15:04:32 -15.930065 0.718220 BFGS: 3 15:04:32 -15.962261 0.699127 BFGS: 4 15:04:32 -16.040677 0.952886 BFGS: 5 15:04:32 -16.112933 1.083135 BFGS: 6 15:04:32 -16.182102 1.199087 BFGS: 7 15:04:32 -16.248417 1.263313 BFGS: 8 15:04:32 -16.311533 1.268074 BFGS: 9 15:04:32 -16.371041 1.233839 BFGS: 10 15:04:32 -16.426647 1.175152 BFGS: 11 15:04:32 -16.478208 1.102485 BFGS: 12 15:04:32 -16.525729 1.023234 BFGS: 13 15:04:32 -16.569323 0.942445 BFGS: 14 15:04:32 -16.609174 0.863400 BFGS: 15 15:04:32 -16.645508 0.788095 BFGS: 16 15:04:32 -16.678564 0.717627 BFGS: 17 15:04:32 -16.708584 0.652478 BFGS: 18 15:04:32 -16.735800 0.592735 BFGS: 19 15:04:32 -16.760431 0.538233 BFGS: 20 15:04:32 -16.782682 0.488666 BFGS: 21 15:04:32 -16.802741 0.443657 BFGS: 22 15:04:32 -16.820782 0.402796 BFGS: 23 15:04:32 -16.836965 0.365675 BFGS: 24 15:04:32 -16.851438 0.331903 BFGS: 25 15:04:32 -16.864336 0.301111 BFGS: 26 15:04:32 -16.875784 0.272961 BFGS: 27 15:04:32 -16.885898 0.247141 BFGS: 28 15:04:32 -16.894785 0.223366 BFGS: 29 15:04:32 -16.902543 0.201375 BFGS: 30 15:04:32 -16.909265 0.180927 BFGS: 31 15:04:32 -16.915033 0.161796 BFGS: 32 15:04:32 -16.919928 0.143765 BFGS: 33 15:04:32 -16.924022 0.126622 BFGS: 34 15:04:32 -16.927384 0.110148 BFGS: 35 15:04:32 -16.930074 0.094106 BFGS: 36 15:04:32 -16.932153 0.078213 BFGS: 37 15:04:32 -16.933673 0.062094 BFGS: 38 15:04:32 -16.934685 0.045168 BFGS: 39 15:04:32 -16.935234 0.026267 BFGS: 40 15:04:32 -16.935368 0.007501 BFGS: 41 15:04:32 -16.935370 0.003118 BFGS: 42 15:04:32 -16.935370 0.004031 BFGS: 43 15:04:32 -16.935371 0.006071 BFGS: 44 15:04:32 -16.935373 0.011886 BFGS: 45 15:04:32 -16.935379 0.022664 BFGS: 46 15:04:32 -16.935392 0.038211 BFGS: 47 15:04:32 -16.935424 0.058355 BFGS: 48 15:04:32 -16.935488 0.073017 BFGS: 49 15:04:32 -16.935563 0.056872 BFGS: 50 15:04:32 -16.935588 0.026496 BFGS: 51 15:04:32 -16.935596 0.006683 BFGS: 52 15:04:32 -16.935598 0.000291 BFGS: 53 15:04:32 -16.935598 0.000005 BFGS: 54 15:04:32 -16.935598 0.000000 BFGS: 55 15:04:32 -16.935598 0.000000 BFGS: 56 15:04:32 -16.935598 0.000000 Minimization converged after 56 steps. Maximum force component: 7.881240333999353e-09 eV/Angstrom Maximum stress component: 1.3636231216426442e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 5.44606234e-01] [0.00000000e+00 7.44511949e-17 4.55393766e-01] [6.66666667e-01 3.33333333e-01 8.77939568e-01] [6.66666667e-01 3.33333333e-01 7.88727099e-01] [3.33333333e-01 6.66666667e-01 2.11272901e-01] [3.33333333e-01 6.66666667e-01 1.22060432e-01]] cellpar = Cell([[4.541883339074974, -1.1520576072525392e-16, 1.7413455302625808e-16], [-2.270941669537487, 3.933386352664219, 2.522481767327123e-16], [5.3882030681176244e-17, 1.4666755800304423e-15, 13.947121237726048]]) forces = [[-3.04476619e-26 -8.28789149e-25 -7.88124033e-09] [ 3.04476619e-26 8.28789149e-25 7.88124033e-09] [-3.04476616e-26 -8.28789149e-25 -7.88124033e-09] [ 3.04476619e-26 8.28789149e-25 7.88124033e-09] [-3.04476617e-26 -8.28789149e-25 -7.88124033e-09] [ 3.04476620e-26 8.28789149e-25 7.88124033e-09]] stress = [3.17604819e-12 3.17604819e-12 1.36362312e-10 1.00851162e-26 2.44386923e-27 4.61170237e-28] energy per atom = -2.7139570188648956 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0