element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_95_bcd_d Parameter names: ['a', 'c/a', 'y1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6107', '3.3077841', '0.15738782', '0.25956662', '0.84976749', '0.25861779', '0.13154259', '0.58560526', '0.03185818', '0.097049837'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0.15738782 0. ] [0.25956662 0.25956662 0.625 ] [0.84976749 0.25861779 0.13154259] [0.58560526 0.03185818 0.09704984]] spacegroup = 95 cell = [[4.6107, 0, 0], [0, 4.6107, 0], [0, 0, 15.2512]] ========================================= Step Time Energy fmax BFGS: 0 16:18:09 -142.762212 3.736699 BFGS: 1 16:18:10 -143.612902 2.085595 BFGS: 2 16:18:10 -144.426299 1.962393 BFGS: 3 16:18:11 -145.041622 1.835926 BFGS: 4 16:18:11 -145.583333 1.657159 BFGS: 5 16:18:12 -146.026552 1.543669 BFGS: 6 16:18:12 -146.192463 3.039144 BFGS: 7 16:18:12 -146.360686 1.679824 BFGS: 8 16:18:13 -146.492568 1.185917 BFGS: 9 16:18:13 -146.597507 0.604594 BFGS: 10 16:18:13 -146.682927 0.532332 BFGS: 11 16:18:14 -146.710608 0.619105 BFGS: 12 16:18:14 -146.720097 0.472589 BFGS: 13 16:18:14 -146.745997 0.486087 BFGS: 14 16:18:14 -146.771835 0.750136 BFGS: 15 16:18:14 -146.795506 0.803565 BFGS: 16 16:18:14 -146.818057 0.704010 BFGS: 17 16:18:14 -146.838352 0.476426 BFGS: 18 16:18:14 -146.855086 0.272373 BFGS: 19 16:18:14 -146.869104 0.432013 BFGS: 20 16:18:14 -146.882484 0.547899 BFGS: 21 16:18:14 -146.896347 0.622736 BFGS: 22 16:18:14 -146.910899 0.667361 BFGS: 23 16:18:14 -146.925446 0.689840 BFGS: 24 16:18:14 -146.939626 0.696785 BFGS: 25 16:18:14 -146.954887 0.692080 BFGS: 26 16:18:14 -146.970003 0.677097 BFGS: 27 16:18:14 -146.984838 0.658267 BFGS: 28 16:18:14 -146.999263 0.632669 BFGS: 29 16:18:14 -147.013310 0.606332 BFGS: 30 16:18:14 -147.026918 0.574477 BFGS: 31 16:18:14 -147.040185 0.544654 BFGS: 32 16:18:14 -147.053033 0.508570 BFGS: 33 16:18:15 -147.065618 0.478054 BFGS: 34 16:18:15 -147.077773 0.437753 BFGS: 35 16:18:15 -147.089769 0.409466 BFGS: 36 16:18:15 -147.101243 0.362887 BFGS: 37 16:18:15 -147.112704 0.340353 BFGS: 38 16:18:15 -147.123683 0.317047 BFGS: 39 16:18:15 -147.134768 0.242176 BFGS: 40 16:18:16 -147.148061 0.262302 BFGS: 41 16:18:16 -147.150679 0.974808 BFGS: 42 16:18:16 -147.178006 0.395139 BFGS: 43 16:18:17 -147.193543 0.226046 BFGS: 44 16:18:17 -147.203843 0.237931 BFGS: 45 16:18:17 -147.211335 0.298344 BFGS: 46 16:18:18 -147.216960 0.348145 BFGS: 47 16:18:18 -147.221274 0.373478 BFGS: 48 16:18:18 -147.224686 0.367438 BFGS: 49 16:18:19 -147.227534 0.319992 BFGS: 50 16:18:19 -147.232365 0.210061 BFGS: 51 16:18:20 -147.234988 0.067831 BFGS: 52 16:18:20 -147.236091 0.061175 BFGS: 53 16:18:20 -147.240500 0.166774 BFGS: 54 16:18:21 -147.241199 0.089242 BFGS: 55 16:18:21 -147.241969 0.066156 BFGS: 56 16:18:21 -147.244505 0.148467 BFGS: 57 16:18:21 -147.246373 0.118144 BFGS: 58 16:18:22 -147.249844 0.095575 BFGS: 59 16:18:22 -147.252529 0.106650 BFGS: 60 16:18:22 -147.254768 0.108504 BFGS: 61 16:18:23 -147.256685 0.101630 BFGS: 62 16:18:23 -147.259236 0.118208 BFGS: 63 16:18:23 -147.263420 0.154052 BFGS: 64 16:18:23 -147.270265 0.172401 BFGS: 65 16:18:23 -147.276553 0.189215 BFGS: 66 16:18:24 -147.279645 0.158465 BFGS: 67 16:18:24 -147.281386 0.111961 BFGS: 68 16:18:24 -147.282381 0.112733 BFGS: 69 16:18:24 -147.282911 0.115005 BFGS: 70 16:18:24 -147.283260 0.123210 BFGS: 71 16:18:24 -147.283427 0.128385 BFGS: 72 16:18:24 -147.283610 0.142830 BFGS: 73 16:18:24 -147.283627 0.147294 BFGS: 74 16:18:24 -147.283749 0.161018 BFGS: 75 16:18:24 -147.283952 0.176145 BFGS: 76 16:18:25 -147.284486 0.201103 BFGS: 77 16:18:25 -147.285666 0.236279 BFGS: 78 16:18:25 -147.288550 0.289404 BFGS: 79 16:18:25 -147.295016 0.358097 BFGS: 80 16:18:25 -147.307401 0.416711 BFGS: 81 16:18:25 -147.322946 0.503029 BFGS: 82 16:18:25 -147.342377 0.514110 BFGS: 83 16:18:25 -147.362677 0.312267 BFGS: 84 16:18:25 -147.370548 0.326702 BFGS: 85 16:18:25 -147.376190 0.145320 BFGS: 86 16:18:25 -147.377701 0.268488 BFGS: 87 16:18:25 -147.379601 0.092377 BFGS: 88 16:18:25 -147.380132 0.017021 BFGS: 89 16:18:25 -147.380104 0.012047 BFGS: 90 16:18:25 -147.380091 0.001739 BFGS: 91 16:18:25 -147.380083 0.000845 BFGS: 92 16:18:26 -147.380083 0.000260 BFGS: 93 16:18:26 -147.380083 0.000064 BFGS: 94 16:18:26 -147.380083 0.000012 BFGS: 95 16:18:26 -147.380083 0.000004 BFGS: 96 16:18:26 -147.380083 0.000001 BFGS: 97 16:18:26 -147.380083 0.000000 BFGS: 98 16:18:26 -147.380083 0.000000 BFGS: 99 16:18:26 -147.380083 0.000000 Minimization converged after 99 steps. Maximum force component: 4.4876410131660865e-09 eV/Angstrom Maximum stress component: 2.6623170018179873e-10 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 = [[5.00000000e-01 1.76991358e-02 4.61775612e-32] [5.00000000e-01 9.82300864e-01 5.00000000e-01] [9.82300864e-01 5.00000000e-01 7.50000000e-01] [1.76991358e-02 5.00000000e-01 2.50000000e-01] [3.27093776e-01 3.27093776e-01 6.25000000e-01] [6.72906224e-01 6.72906224e-01 1.25000000e-01] [6.72906224e-01 3.27093776e-01 3.75000000e-01] [3.27093776e-01 6.72906224e-01 8.75000000e-01] [7.65275524e-01 2.13454918e-01 1.29195663e-01] [2.34724476e-01 7.86545082e-01 6.29195663e-01] [7.86545082e-01 7.65275524e-01 8.79195663e-01] [2.13454918e-01 2.34724476e-01 3.79195663e-01] [2.34724476e-01 2.13454918e-01 8.70804337e-01] [7.65275524e-01 7.86545082e-01 3.70804337e-01] [2.13454918e-01 7.65275524e-01 1.20804337e-01] [7.86545082e-01 2.34724476e-01 6.20804337e-01] [5.05169431e-01 9.75611618e-01 9.54977645e-02] [4.94830569e-01 2.43883818e-02 5.95497765e-01] [2.43883818e-02 5.05169431e-01 8.45497765e-01] [9.75611618e-01 4.94830569e-01 3.45497765e-01] [4.94830569e-01 9.75611618e-01 9.04502235e-01] [5.05169431e-01 2.43883818e-02 4.04502235e-01] [9.75611618e-01 5.05169431e-01 1.54502235e-01] [2.43883818e-02 4.94830569e-01 6.54502235e-01]] cellpar = Cell([[4.429911479477571, -8.045417351221145e-36, 7.748453305131745e-37], [2.562317109358185e-35, 4.429911479477562, 3.7854492424518676e-17], [-8.949037012445254e-36, 1.3177365861287818e-16, 16.751637424553234]]) forces = [[-4.36822997e-31 1.09751438e-09 9.38509044e-27] [-4.36822997e-31 -1.09751438e-09 -9.37848309e-27] [-1.09751438e-09 8.73645995e-31 -1.84503115e-46] [ 1.09751438e-09 -8.73645995e-31 1.84503115e-46] [ 3.31271894e-12 3.31271894e-12 2.83078555e-29] [-3.31271894e-12 -3.31271894e-12 -2.83078555e-29] [-3.31271894e-12 3.31271894e-12 2.17004995e-29] [ 3.31271894e-12 -3.31271894e-12 -2.83078555e-29] [-3.20780269e-09 -1.83943280e-09 -2.36097554e-09] [ 3.20780269e-09 1.83943280e-09 -2.36097554e-09] [ 1.83943280e-09 -3.20780269e-09 -2.36097554e-09] [-1.83943280e-09 3.20780269e-09 -2.36097554e-09] [ 3.20780269e-09 -1.83943280e-09 2.36097554e-09] [-3.20780269e-09 1.83943280e-09 2.36097554e-09] [-1.83943280e-09 -3.20780269e-09 2.36097554e-09] [ 1.83943280e-09 3.20780269e-09 2.36097554e-09] [ 4.48764101e-09 -7.71202526e-10 7.48892788e-10] [-4.48764101e-09 7.71202526e-10 7.48892788e-10] [ 7.71202526e-10 4.48764101e-09 7.48892788e-10] [-7.71202526e-10 -4.48764101e-09 7.48892788e-10] [-4.48764101e-09 -7.71202526e-10 -7.48892788e-10] [ 4.48764101e-09 7.71202526e-10 -7.48892788e-10] [-7.71202526e-10 4.48764101e-09 -7.48892788e-10] [ 7.71202526e-10 -4.48764101e-09 -7.48892788e-10]] stress = [2.66231700e-10 2.66231700e-10 2.20632977e-10 2.69022039e-25 4.25214546e-32 4.88343909e-47] energy per atom = -6.044830184614507 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0