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 14:56:53 -156.903170 0.930609 BFGS: 1 14:56:53 -156.939962 0.894765 BFGS: 2 14:56:54 -156.984444 0.412415 BFGS: 3 14:56:54 -157.040109 0.428971 BFGS: 4 14:56:54 -157.055713 0.346246 BFGS: 5 14:56:54 -157.074060 0.229710 BFGS: 6 14:56:54 -157.091845 0.224166 BFGS: 7 14:56:54 -157.120354 0.362282 BFGS: 8 14:56:54 -157.146485 0.362274 BFGS: 9 14:56:54 -157.172361 0.294847 BFGS: 10 14:56:55 -157.188001 0.183516 BFGS: 11 14:56:55 -157.198317 0.224835 BFGS: 12 14:56:55 -157.212737 0.238430 BFGS: 13 14:56:55 -157.227534 0.259884 BFGS: 14 14:56:55 -157.247766 0.293002 BFGS: 15 14:56:55 -157.266422 0.293067 BFGS: 16 14:56:55 -157.289023 0.259689 BFGS: 17 14:56:55 -157.310669 0.324064 BFGS: 18 14:56:55 -157.331345 0.331689 BFGS: 19 14:56:56 -157.351260 0.311835 BFGS: 20 14:56:56 -157.373140 0.343622 BFGS: 21 14:56:56 -157.398845 0.291032 BFGS: 22 14:56:56 -157.422965 0.273159 BFGS: 23 14:56:56 -157.446470 0.251676 BFGS: 24 14:56:56 -157.465482 0.263361 BFGS: 25 14:56:56 -157.483401 0.196236 BFGS: 26 14:56:56 -157.498241 0.141953 BFGS: 27 14:56:56 -157.506372 0.117550 BFGS: 28 14:56:56 -157.508914 0.110405 BFGS: 29 14:56:56 -157.512086 0.095003 BFGS: 30 14:56:56 -157.516779 0.089039 BFGS: 31 14:56:56 -157.519682 0.195181 BFGS: 32 14:56:56 -157.524101 0.175794 BFGS: 33 14:56:56 -157.526264 0.142423 BFGS: 34 14:56:56 -157.528586 0.070252 BFGS: 35 14:56:56 -157.530451 0.066621 BFGS: 36 14:56:56 -157.533614 0.090540 BFGS: 37 14:56:57 -157.537504 0.103887 BFGS: 38 14:56:57 -157.542791 0.094393 BFGS: 39 14:56:57 -157.547133 0.101315 BFGS: 40 14:56:57 -157.550523 0.092557 BFGS: 41 14:56:57 -157.553791 0.086311 BFGS: 42 14:56:57 -157.557416 0.112796 BFGS: 43 14:56:57 -157.557317 0.132949 BFGS: 44 14:56:57 -157.562466 0.080354 BFGS: 45 14:56:57 -157.563580 0.057195 BFGS: 46 14:56:57 -157.564619 0.043853 BFGS: 47 14:56:57 -157.565262 0.048699 BFGS: 48 14:56:57 -157.566383 0.054187 BFGS: 49 14:56:58 -157.567374 0.054867 BFGS: 50 14:56:58 -157.568220 0.050181 BFGS: 51 14:56:58 -157.568841 0.048159 BFGS: 52 14:56:58 -157.569441 0.064047 BFGS: 53 14:56:58 -157.570040 0.067567 BFGS: 54 14:56:58 -157.570840 0.062714 BFGS: 55 14:56:58 -157.572195 0.080375 BFGS: 56 14:56:58 -157.574690 0.111352 BFGS: 57 14:56:58 -157.578962 0.116303 BFGS: 58 14:56:58 -157.583284 0.145342 BFGS: 59 14:56:58 -157.588161 0.128962 BFGS: 60 14:56:59 -157.592276 0.084819 BFGS: 61 14:56:59 -157.595090 0.093739 BFGS: 62 14:56:59 -157.595768 0.098110 BFGS: 63 14:56:59 -157.597837 0.083693 BFGS: 64 14:56:59 -157.599153 0.097818 BFGS: 65 14:56:59 -157.600566 0.100504 BFGS: 66 14:56:59 -157.604849 0.107643 BFGS: 67 14:56:59 -157.609034 0.123698 BFGS: 68 14:56:59 -157.613862 0.146689 BFGS: 69 14:56:59 -157.621215 0.192645 BFGS: 70 14:56:59 -157.628325 0.243339 BFGS: 71 14:56:59 -157.637826 0.307459 BFGS: 72 14:56:59 -157.648208 0.477088 BFGS: 73 14:56:59 -157.671045 0.426567 BFGS: 74 14:57:00 -157.692446 0.385243 BFGS: 75 14:57:00 -157.703333 0.516854 BFGS: 76 14:57:00 -157.724064 0.331261 BFGS: 77 14:57:00 -157.734053 0.318572 BFGS: 78 14:57:00 -157.746662 0.281094 BFGS: 79 14:57:00 -157.757690 0.270164 BFGS: 80 14:57:00 -157.768830 0.262972 BFGS: 81 14:57:00 -157.779806 0.234250 BFGS: 82 14:57:00 -157.790509 0.249030 BFGS: 83 14:57:00 -157.799457 0.259284 BFGS: 84 14:57:00 -157.807520 0.289959 BFGS: 85 14:57:00 -157.813634 0.107219 BFGS: 86 14:57:01 -157.818166 0.135740 BFGS: 87 14:57:01 -157.820530 0.151132 BFGS: 88 14:57:01 -157.823179 0.177527 BFGS: 89 14:57:01 -157.830423 0.251942 BFGS: 90 14:57:01 -157.834289 0.127154 BFGS: 91 14:57:01 -157.837228 0.083497 BFGS: 92 14:57:01 -157.840740 0.085310 BFGS: 93 14:57:01 -157.841687 0.187836 BFGS: 94 14:57:01 -157.843011 0.174552 BFGS: 95 14:57:01 -157.845141 0.107276 BFGS: 96 14:57:01 -157.846889 0.102858 BFGS: 97 14:57:01 -157.850590 0.109368 BFGS: 98 14:57:01 -157.853733 0.168440 BFGS: 99 14:57:01 -157.857694 0.121044 BFGS: 100 14:57:01 -157.859997 0.113323 BFGS: 101 14:57:01 -157.862134 0.085450 BFGS: 102 14:57:01 -157.863162 0.085532 BFGS: 103 14:57:01 -157.864478 0.090698 BFGS: 104 14:57:01 -157.865650 0.091314 BFGS: 105 14:57:02 -157.868891 0.117329 BFGS: 106 14:57:02 -157.872354 0.093533 BFGS: 107 14:57:02 -157.875808 0.068657 BFGS: 108 14:57:02 -157.877647 0.058670 BFGS: 109 14:57:02 -157.878643 0.068913 BFGS: 110 14:57:02 -157.879218 0.050347 BFGS: 111 14:57:02 -157.879633 0.033293 BFGS: 112 14:57:02 -157.879855 0.031861 BFGS: 113 14:57:02 -157.879983 0.030361 BFGS: 114 14:57:02 -157.880099 0.030793 BFGS: 115 14:57:02 -157.880260 0.035941 BFGS: 116 14:57:02 -157.880496 0.040664 BFGS: 117 14:57:02 -157.880833 0.044050 BFGS: 118 14:57:02 -157.881190 0.045767 BFGS: 119 14:57:02 -157.881445 0.048925 BFGS: 120 14:57:02 -157.881555 0.052472 BFGS: 121 14:57:02 -157.881593 0.054324 BFGS: 122 14:57:02 -157.881610 0.054843 BFGS: 123 14:57:02 -157.881638 0.054464 BFGS: 124 14:57:02 -157.881717 0.053059 BFGS: 125 14:57:02 -157.881929 0.050317 BFGS: 126 14:57:02 -157.882433 0.067315 BFGS: 127 14:57:02 -157.883395 0.094689 BFGS: 128 14:57:03 -157.884557 0.088896 BFGS: 129 14:57:03 -157.885486 0.050552 BFGS: 130 14:57:03 -157.885756 0.035787 BFGS: 131 14:57:03 -157.885828 0.038792 BFGS: 132 14:57:03 -157.885851 0.040311 BFGS: 133 14:57:03 -157.885885 0.042404 BFGS: 134 14:57:03 -157.885923 0.044136 BFGS: 135 14:57:03 -157.886023 0.046778 BFGS: 136 14:57:03 -157.886234 0.051476 BFGS: 137 14:57:03 -157.886765 0.076093 BFGS: 138 14:57:03 -157.887667 0.095391 BFGS: 139 14:57:03 -157.888689 0.101369 BFGS: 140 14:57:03 -157.889740 0.096117 BFGS: 141 14:57:03 -157.890784 0.083454 BFGS: 142 14:57:03 -157.891666 0.057960 BFGS: 143 14:57:03 -157.892303 0.026019 BFGS: 144 14:57:03 -157.892223 0.010855 BFGS: 145 14:57:03 -157.892327 0.003559 BFGS: 146 14:57:03 -157.892310 0.001124 BFGS: 147 14:57:03 -157.892302 0.000140 BFGS: 148 14:57:03 -157.892302 0.000078 BFGS: 149 14:57:03 -157.892302 0.000025 BFGS: 150 14:57:03 -157.892302 0.000003 BFGS: 151 14:57:04 -157.892302 0.000002 BFGS: 152 14:57:04 -157.892302 0.000000 BFGS: 153 14:57:04 -157.892302 0.000000 BFGS: 154 14:57:04 -157.892302 0.000000 Minimization converged after 154 steps. Maximum force component: 8.791683910682571e-09 eV/Angstrom Maximum stress component: 1.4807128256631568e-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([[8.25728987971586, 1.822995850946763e-17, 0.18358230365918807], [1.68118525679556e-18, 4.829462514489751, 1.3459528451890762e-17], [-10.685034251716628, -2.2638177648581636e-18, 7.689894590229854]]) forces = [[-8.79168391e-09 3.22284853e-09 1.87737291e-09] [ 8.79168391e-09 3.22284853e-09 -1.87737291e-09] [ 8.79168391e-09 -3.22284853e-09 -1.87737291e-09] [-8.79168391e-09 -3.22284853e-09 1.87737291e-09] [-1.40658250e-09 1.57053540e-09 2.38111652e-09] [ 1.40658250e-09 1.57053540e-09 -2.38111652e-09] [ 1.40658250e-09 -1.57053540e-09 -2.38111652e-09] [-1.40658250e-09 -1.57053540e-09 2.38111652e-09] [ 1.20043974e-09 -3.05617057e-09 8.19039393e-10] [-1.20043974e-09 -3.05617057e-09 -8.19039393e-10] [-1.20043974e-09 3.05617057e-09 -8.19039393e-10] [ 1.20043974e-09 3.05617057e-09 8.19039393e-10] [ 3.17448465e-09 -1.86855941e-09 -6.84361650e-09] [-3.17448465e-09 -1.86855941e-09 6.84361650e-09] [-3.17448465e-09 1.86855941e-09 6.84361650e-09] [ 3.17448465e-09 1.86855941e-09 -6.84361650e-09] [-7.02661440e-09 -7.05002271e-10 6.65192566e-09] [ 7.02661440e-09 -7.05002271e-10 -6.65192566e-09] [ 7.02661440e-09 7.05002271e-10 -6.65192566e-09] [-7.02661440e-09 7.05002271e-10 6.65192566e-09] [-2.23273146e-09 -2.96261688e-10 7.63589525e-09] [ 2.23273146e-09 -2.96261688e-10 -7.63589525e-09] [ 2.23273146e-09 2.96261688e-10 -7.63589525e-09] [-2.23273146e-09 2.96261688e-10 7.63589525e-09]] stress = [ 1.97892717e-11 -1.48071283e-10 1.02093984e-10 -8.28163540e-32 1.49135813e-12 -1.73320523e-29] energy per atom = -6.482839288712651 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0