element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP24_14_4e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7091', '0.5697374', '1.1502566', '123.9617', '0.78925885', '0.16497316', '0.80836652', '0.71822615', '0.35196431', '0.015322671', '0.48040729', '0.022269355', '0.78712093', '0.058219038', '0.28639823', '0.76661534', '0.62681973', '0.26484179', '0.82970055', '0.87580824', '0.10026463', '0.7043275'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.17252581 0.16497316 0.98089233] [0.68758081 0.35196431 0.70290348] [0.90616543 0.02226936 0.69328636] [0.52498836 0.28639823 0.2916037 ] [0.96741863 0.26484179 0.79711918] [0.46715324 0.10026463 0.17148074]] spacegroup = 14 cell = [[8.8728, 0, 0], [0, 4.9619, 0], [-11.928153840214, 0, 8.155548789272]] ========================================= Step Time Energy fmax BFGS: 0 22:24:30 -156.903170 0.9306 BFGS: 1 22:24:30 -156.939962 0.8948 BFGS: 2 22:24:30 -156.984444 0.4124 BFGS: 3 22:24:30 -157.040109 0.4290 BFGS: 4 22:24:30 -157.055713 0.3462 BFGS: 5 22:24:30 -157.074060 0.2297 BFGS: 6 22:24:30 -157.091845 0.2242 BFGS: 7 22:24:30 -157.120354 0.3623 BFGS: 8 22:24:30 -157.146485 0.3623 BFGS: 9 22:24:30 -157.172361 0.2948 BFGS: 10 22:24:30 -157.188001 0.1835 BFGS: 11 22:24:30 -157.198317 0.2248 BFGS: 12 22:24:30 -157.212737 0.2384 BFGS: 13 22:24:30 -157.227534 0.2599 BFGS: 14 22:24:30 -157.247766 0.2930 BFGS: 15 22:24:30 -157.266422 0.2931 BFGS: 16 22:24:30 -157.289023 0.2597 BFGS: 17 22:24:30 -157.310669 0.3241 BFGS: 18 22:24:30 -157.331345 0.3317 BFGS: 19 22:24:31 -157.351260 0.3118 BFGS: 20 22:24:31 -157.373140 0.3436 BFGS: 21 22:24:31 -157.398845 0.2910 BFGS: 22 22:24:31 -157.422965 0.2732 BFGS: 23 22:24:31 -157.446470 0.2517 BFGS: 24 22:24:31 -157.465482 0.2634 BFGS: 25 22:24:31 -157.483401 0.1962 BFGS: 26 22:24:31 -157.498241 0.1420 BFGS: 27 22:24:31 -157.506372 0.1175 BFGS: 28 22:24:31 -157.508914 0.1104 BFGS: 29 22:24:31 -157.512086 0.0950 BFGS: 30 22:24:31 -157.516779 0.0890 BFGS: 31 22:24:31 -157.519682 0.1952 BFGS: 32 22:24:31 -157.524101 0.1758 BFGS: 33 22:24:31 -157.526264 0.1424 BFGS: 34 22:24:31 -157.528586 0.0703 BFGS: 35 22:24:31 -157.530451 0.0666 BFGS: 36 22:24:31 -157.533614 0.0905 BFGS: 37 22:24:31 -157.537504 0.1039 BFGS: 38 22:24:31 -157.542791 0.0944 BFGS: 39 22:24:31 -157.547133 0.1013 BFGS: 40 22:24:31 -157.550523 0.0926 BFGS: 41 22:24:31 -157.553791 0.0863 BFGS: 42 22:24:32 -157.557416 0.1128 BFGS: 43 22:24:32 -157.557317 0.1329 BFGS: 44 22:24:32 -157.562466 0.0804 BFGS: 45 22:24:32 -157.563580 0.0572 BFGS: 46 22:24:32 -157.564619 0.0439 BFGS: 47 22:24:32 -157.565262 0.0487 BFGS: 48 22:24:32 -157.566383 0.0542 BFGS: 49 22:24:32 -157.567374 0.0549 BFGS: 50 22:24:32 -157.568220 0.0502 BFGS: 51 22:24:32 -157.568841 0.0482 BFGS: 52 22:24:32 -157.569441 0.0640 BFGS: 53 22:24:32 -157.570040 0.0676 BFGS: 54 22:24:32 -157.570840 0.0627 BFGS: 55 22:24:32 -157.572195 0.0804 BFGS: 56 22:24:32 -157.574690 0.1114 BFGS: 57 22:24:32 -157.578962 0.1163 BFGS: 58 22:24:32 -157.583284 0.1453 BFGS: 59 22:24:32 -157.588161 0.1290 BFGS: 60 22:24:32 -157.592276 0.0848 BFGS: 61 22:24:32 -157.595090 0.0937 BFGS: 62 22:24:32 -157.595768 0.0981 BFGS: 63 22:24:32 -157.597837 0.0837 BFGS: 64 22:24:32 -157.599153 0.0978 BFGS: 65 22:24:33 -157.600566 0.1005 BFGS: 66 22:24:33 -157.604849 0.1076 BFGS: 67 22:24:33 -157.609034 0.1237 BFGS: 68 22:24:33 -157.613862 0.1467 BFGS: 69 22:24:33 -157.621215 0.1926 BFGS: 70 22:24:33 -157.628325 0.2433 BFGS: 71 22:24:33 -157.637826 0.3075 BFGS: 72 22:24:33 -157.648208 0.4771 BFGS: 73 22:24:33 -157.671045 0.4266 BFGS: 74 22:24:33 -157.692446 0.3852 BFGS: 75 22:24:33 -157.703333 0.5169 BFGS: 76 22:24:33 -157.724064 0.3313 BFGS: 77 22:24:33 -157.734053 0.3186 BFGS: 78 22:24:33 -157.746662 0.2811 BFGS: 79 22:24:33 -157.757690 0.2702 BFGS: 80 22:24:33 -157.768830 0.2630 BFGS: 81 22:24:33 -157.779806 0.2343 BFGS: 82 22:24:33 -157.790509 0.2490 BFGS: 83 22:24:33 -157.799457 0.2593 BFGS: 84 22:24:33 -157.807520 0.2900 BFGS: 85 22:24:33 -157.813634 0.1072 BFGS: 86 22:24:33 -157.818166 0.1357 BFGS: 87 22:24:33 -157.820530 0.1511 BFGS: 88 22:24:33 -157.823179 0.1775 BFGS: 89 22:24:34 -157.830424 0.2519 BFGS: 90 22:24:34 -157.834290 0.1272 BFGS: 91 22:24:34 -157.837228 0.0835 BFGS: 92 22:24:34 -157.840740 0.0853 BFGS: 93 22:24:34 -157.841687 0.1879 BFGS: 94 22:24:34 -157.843011 0.1746 BFGS: 95 22:24:34 -157.845141 0.1073 BFGS: 96 22:24:34 -157.846889 0.1029 BFGS: 97 22:24:34 -157.850592 0.1094 BFGS: 98 22:24:34 -157.853734 0.1684 BFGS: 99 22:24:34 -157.857695 0.1211 BFGS: 100 22:24:34 -157.859997 0.1133 BFGS: 101 22:24:34 -157.862135 0.0855 BFGS: 102 22:24:34 -157.863163 0.0855 BFGS: 103 22:24:34 -157.864479 0.0907 BFGS: 104 22:24:34 -157.865650 0.0913 BFGS: 105 22:24:34 -157.868892 0.1173 BFGS: 106 22:24:34 -157.872354 0.0935 BFGS: 107 22:24:34 -157.875808 0.0687 BFGS: 108 22:24:34 -157.877647 0.0587 BFGS: 109 22:24:34 -157.878643 0.0689 BFGS: 110 22:24:34 -157.879218 0.0503 BFGS: 111 22:24:34 -157.879633 0.0333 BFGS: 112 22:24:34 -157.879855 0.0319 BFGS: 113 22:24:35 -157.879983 0.0304 BFGS: 114 22:24:35 -157.880099 0.0308 BFGS: 115 22:24:35 -157.880260 0.0359 BFGS: 116 22:24:35 -157.880496 0.0407 BFGS: 117 22:24:35 -157.880834 0.0440 BFGS: 118 22:24:35 -157.881190 0.0458 BFGS: 119 22:24:35 -157.881445 0.0489 BFGS: 120 22:24:35 -157.881555 0.0525 BFGS: 121 22:24:35 -157.881593 0.0543 BFGS: 122 22:24:35 -157.881610 0.0548 BFGS: 123 22:24:35 -157.881639 0.0545 BFGS: 124 22:24:35 -157.881718 0.0531 BFGS: 125 22:24:35 -157.881929 0.0503 BFGS: 126 22:24:35 -157.882434 0.0673 BFGS: 127 22:24:35 -157.883396 0.0947 BFGS: 128 22:24:35 -157.884557 0.0889 BFGS: 129 22:24:35 -157.885487 0.0505 BFGS: 130 22:24:35 -157.885757 0.0358 BFGS: 131 22:24:35 -157.885828 0.0388 BFGS: 132 22:24:35 -157.885852 0.0403 BFGS: 133 22:24:35 -157.885886 0.0424 BFGS: 134 22:24:35 -157.885923 0.0441 BFGS: 135 22:24:35 -157.886023 0.0468 BFGS: 136 22:24:35 -157.886235 0.0515 BFGS: 137 22:24:35 -157.886766 0.0761 BFGS: 138 22:24:36 -157.887667 0.0954 BFGS: 139 22:24:36 -157.888690 0.1014 BFGS: 140 22:24:36 -157.889740 0.0961 BFGS: 141 22:24:36 -157.890784 0.0835 BFGS: 142 22:24:36 -157.891666 0.0580 BFGS: 143 22:24:36 -157.892303 0.0260 BFGS: 144 22:24:36 -157.892223 0.0109 BFGS: 145 22:24:36 -157.892327 0.0035 BFGS: 146 22:24:36 -157.892310 0.0011 BFGS: 147 22:24:36 -157.892302 0.0001 BFGS: 148 22:24:36 -157.892302 0.0001 BFGS: 149 22:24:36 -157.892302 0.0000 BFGS: 150 22:24:36 -157.892302 0.0000 BFGS: 151 22:24:36 -157.892302 0.0000 BFGS: 152 22:24:36 -157.892302 0.0000 BFGS: 153 22:24:36 -157.892302 0.0000 BFGS: 154 22:24:36 -157.892302 0.0000 Minimization converged after 154 steps. Maximum force component: 8.534048555003265e-09 eV/Angstrom Maximum stress component: 1.2461529350186627e-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 = [[0.14973139 0.26434538 0.98071153] [0.85026861 0.76434538 0.51928847] [0.85026861 0.73565462 0.01928847] [0.14973139 0.23565462 0.48071153] [0.6470239 0.2663043 0.66605239] [0.3529761 0.7663043 0.83394761] [0.3529761 0.7336957 0.33394761] [0.6470239 0.2336957 0.16605239] [0.96440376 0.86976859 0.76933262] [0.03559624 0.36976859 0.73066738] [0.03559624 0.13023141 0.23066738] [0.96440376 0.63023141 0.26933262] [0.54555231 0.35495458 0.30814282] [0.45444769 0.85495458 0.19185718] [0.45444769 0.64504542 0.69185718] [0.54555231 0.14504542 0.80814282] [0.95236847 0.19521169 0.78795536] [0.04763153 0.69521169 0.71204464] [0.04763153 0.80478831 0.21204464] [0.95236847 0.30478831 0.28795536] [0.45207239 0.17946342 0.16410825] [0.54792761 0.67946342 0.33589175] [0.54792761 0.82053658 0.83589175] [0.45207239 0.32053658 0.66410825]] cellpar = Cell([[8.25728973134145, 3.817469910334241e-18, 0.18358897711214198], [-5.734332011896241e-18, 4.829462514472974, -6.729696646441762e-18], [-10.685040466613911, -1.5658784941632944e-17, 7.689885954697187]]) forces = [[-8.53404856e-09 2.94899168e-09 1.88068609e-09] [ 8.53404856e-09 2.94899168e-09 -1.88068609e-09] [ 8.53404856e-09 -2.94899168e-09 -1.88068609e-09] [-8.53404856e-09 -2.94899168e-09 1.88068609e-09] [-1.62543277e-09 1.63463574e-09 2.70312403e-09] [ 1.62543277e-09 1.63463574e-09 -2.70312403e-09] [ 1.62543277e-09 -1.63463574e-09 -2.70312403e-09] [-1.62543277e-09 -1.63463574e-09 2.70312403e-09] [ 1.53972225e-09 -2.79852464e-09 7.63332988e-10] [-1.53972225e-09 -2.79852464e-09 -7.63332988e-10] [-1.53972225e-09 2.79852464e-09 -7.63332988e-10] [ 1.53972225e-09 2.79852464e-09 7.63332988e-10] [ 3.39480247e-09 -1.84082358e-09 -7.14180851e-09] [-3.39480247e-09 -1.84082358e-09 7.14180851e-09] [-3.39480247e-09 1.84082358e-09 7.14180851e-09] [ 3.39480247e-09 1.84082358e-09 -7.14180851e-09] [-6.85579911e-09 -8.26315836e-10 6.39334494e-09] [ 6.85579911e-09 -8.26315836e-10 -6.39334494e-09] [ 6.85579911e-09 8.26315836e-10 -6.39334494e-09] [-6.85579911e-09 8.26315836e-10 6.39334494e-09] [-2.20169335e-09 -6.08722359e-11 7.80283449e-09] [ 2.20169335e-09 -6.08722359e-11 -7.80283449e-09] [ 2.20169335e-09 6.08722359e-11 -7.80283449e-09] [-2.20169335e-09 6.08722359e-11 7.80283449e-09]] stress = [ 4.63305442e-11 -1.20381571e-10 1.24615294e-10 -1.42838574e-29 5.89685853e-14 8.43350008e-29] energy per atom = -6.48283928871676 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0