element(s): ['O', 'V'] AFLOW prototype label: A13B6_mC38_12_a6i_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.1303', '0.30786543', '0.84532946', '79.0866', '0.68104031', '0.99992444', '0.88644681', '0.80274999', '0.17621826', '0.80189903', '0.75260216', '0.58955322', '0.38021524', '0.61532053', '0.060391103', '0.59085364', '0.85210253', '0.0020131935', '0.91282537', '0.63616451', '0.21316974', '0.63426479'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 0.0000000e+00] [3.1895969e-01 0.0000000e+00 7.5560000e-05] [1.1355319e-01 0.0000000e+00 1.9725001e-01] [8.2378174e-01 0.0000000e+00 1.9810097e-01] [2.4739784e-01 0.0000000e+00 4.1044678e-01] [6.1978476e-01 0.0000000e+00 3.8467947e-01] [9.3960890e-01 0.0000000e+00 4.0914636e-01] [1.4789747e-01 0.0000000e+00 9.9798681e-01] [8.7174630e-02 0.0000000e+00 3.6383549e-01] [7.8683026e-01 0.0000000e+00 3.6573521e-01]] spacegroup = 12 cell = [[12.1303, 0, 0], [0, 3.7345, 0], [1.9413584314748, 0, 10.068649077733]] ========================================= Step Time Energy fmax BFGS: 0 15:33:16 -228.314715 6.270309 BFGS: 1 15:33:16 -229.416031 4.651715 BFGS: 2 15:33:16 -229.659625 3.999682 BFGS: 3 15:33:16 -230.940294 4.712722 BFGS: 4 15:33:16 -232.715924 5.718388 BFGS: 5 15:33:16 -233.260796 3.724575 BFGS: 6 15:33:16 -234.018133 4.017048 BFGS: 7 15:33:16 -235.010833 3.065012 BFGS: 8 15:33:16 -235.283101 4.450736 BFGS: 9 15:33:17 -235.505497 5.241646 BFGS: 10 15:33:17 -235.868373 4.468439 BFGS: 11 15:33:17 -236.408403 4.579102 BFGS: 12 15:33:18 -236.857149 4.418405 BFGS: 13 15:33:18 -237.244534 2.626219 BFGS: 14 15:33:18 -237.605644 1.287781 BFGS: 15 15:33:18 -237.869415 1.318151 BFGS: 16 15:33:19 -238.113385 1.439119 BFGS: 17 15:33:19 -238.296230 1.408363 BFGS: 18 15:33:19 -238.466127 1.432036 BFGS: 19 15:33:19 -238.613459 1.535533 BFGS: 20 15:33:19 -238.741408 1.629859 BFGS: 21 15:33:19 -238.867282 1.601553 BFGS: 22 15:33:20 -238.984362 1.605940 BFGS: 23 15:33:20 -239.095696 1.582272 BFGS: 24 15:33:20 -239.205377 1.498468 BFGS: 25 15:33:21 -239.303108 1.512209 BFGS: 26 15:33:21 -239.401908 1.419800 BFGS: 27 15:33:22 -239.498104 1.304488 BFGS: 28 15:33:22 -239.592580 1.190618 BFGS: 29 15:33:23 -239.687202 1.057367 BFGS: 30 15:33:23 -239.781247 0.960477 BFGS: 31 15:33:24 -239.884605 0.912539 BFGS: 32 15:33:24 -239.981924 0.866829 BFGS: 33 15:33:25 -240.079250 0.819442 BFGS: 34 15:33:25 -240.177391 0.865004 BFGS: 35 15:33:26 -240.273731 0.952593 BFGS: 36 15:33:26 -240.371965 1.003225 BFGS: 37 15:33:26 -240.471348 1.050081 BFGS: 38 15:33:26 -240.572317 1.071040 BFGS: 39 15:33:26 -240.674481 1.081888 BFGS: 40 15:33:27 -240.777423 1.074169 BFGS: 41 15:33:27 -240.880496 1.118181 BFGS: 42 15:33:27 -240.983269 1.189008 BFGS: 43 15:33:27 -241.084666 1.290907 BFGS: 44 15:33:27 -241.185230 1.405947 BFGS: 45 15:33:27 -241.281064 1.443779 BFGS: 46 15:33:27 -241.382918 1.604825 BFGS: 47 15:33:27 -241.478708 1.764235 BFGS: 48 15:33:27 -241.571936 1.767165 BFGS: 49 15:33:27 -241.665657 1.912004 BFGS: 50 15:33:27 -241.754653 1.842300 BFGS: 51 15:33:27 -241.845072 1.986366 BFGS: 52 15:33:28 -241.930098 1.825306 BFGS: 53 15:33:28 -242.017555 1.970985 BFGS: 54 15:33:28 -242.099365 1.736800 BFGS: 55 15:33:28 -242.183469 1.826518 BFGS: 56 15:33:28 -242.261239 1.563360 BFGS: 57 15:33:29 -242.339259 1.554079 BFGS: 58 15:33:29 -242.410814 1.317869 BFGS: 59 15:33:29 -242.479642 1.183177 BFGS: 60 15:33:30 -242.542229 0.959790 BFGS: 61 15:33:30 -242.600207 0.839512 BFGS: 62 15:33:31 -242.652133 0.708936 BFGS: 63 15:33:31 -242.701246 0.646723 BFGS: 64 15:33:32 -242.746117 0.590862 BFGS: 65 15:33:32 -242.788330 0.596749 BFGS: 66 15:33:32 -242.828985 0.617556 BFGS: 67 15:33:33 -242.868188 0.687126 BFGS: 68 15:33:34 -242.905906 0.708224 BFGS: 69 15:33:34 -242.942280 0.736736 BFGS: 70 15:33:35 -242.977224 0.755330 BFGS: 71 15:33:35 -243.010547 0.765410 BFGS: 72 15:33:35 -243.041990 0.764619 BFGS: 73 15:33:36 -243.071263 0.753456 BFGS: 74 15:33:36 -243.098081 0.733048 BFGS: 75 15:33:37 -243.122205 0.705399 BFGS: 76 15:33:37 -243.143483 0.672782 BFGS: 77 15:33:38 -243.161881 0.637484 BFGS: 78 15:33:38 -243.177554 0.601810 BFGS: 79 15:33:39 -243.190776 0.568962 BFGS: 80 15:33:39 -243.202914 0.542350 BFGS: 81 15:33:40 -243.211966 0.542983 BFGS: 82 15:33:40 -243.220113 0.551235 BFGS: 83 15:33:40 -243.223784 0.551602 BFGS: 84 15:33:41 -243.226961 0.549306 BFGS: 85 15:33:41 -243.229965 0.528446 BFGS: 86 15:33:42 -243.235691 0.505640 BFGS: 87 15:33:42 -243.241500 0.478099 BFGS: 88 15:33:42 -243.247605 0.463398 BFGS: 89 15:33:43 -243.253675 0.473298 BFGS: 90 15:33:43 -243.261474 0.488469 BFGS: 91 15:33:44 -243.270506 0.512468 BFGS: 92 15:33:44 -243.279136 0.529826 BFGS: 93 15:33:44 -243.287714 0.563256 BFGS: 94 15:33:45 -243.293165 0.556498 BFGS: 95 15:33:45 -243.296002 0.572166 BFGS: 96 15:33:46 -243.298526 0.548191 BFGS: 97 15:33:46 -243.300045 0.539452 BFGS: 98 15:33:46 -243.302438 0.531280 BFGS: 99 15:33:47 -243.304683 0.513252 BFGS: 100 15:33:47 -243.306926 0.513301 BFGS: 101 15:33:48 -243.308498 0.514050 BFGS: 102 15:33:48 -243.309921 0.519834 BFGS: 103 15:33:49 -243.311437 0.515854 BFGS: 104 15:33:49 -243.313118 0.517532 BFGS: 105 15:33:50 -243.314418 0.509021 BFGS: 106 15:33:50 -243.315295 0.507141 BFGS: 107 15:33:51 -243.316302 0.493067 BFGS: 108 15:33:51 -243.317192 0.403964 BFGS: 109 15:33:51 -243.319332 0.483472 BFGS: 110 15:33:52 -243.323180 0.517028 BFGS: 111 15:33:52 -243.327763 0.503433 BFGS: 112 15:33:52 -243.329437 0.460163 BFGS: 113 15:33:52 -243.331319 0.411258 BFGS: 114 15:33:52 -243.333459 0.367705 BFGS: 115 15:33:53 -243.337532 0.339454 BFGS: 116 15:33:53 -243.343110 0.324130 BFGS: 117 15:33:54 -243.350295 0.348152 BFGS: 118 15:33:54 -243.355784 0.411565 BFGS: 119 15:33:55 -243.360815 0.454473 BFGS: 120 15:33:55 -243.364395 0.505358 BFGS: 121 15:33:55 -243.372801 0.571572 BFGS: 122 15:33:56 -243.383095 0.580244 BFGS: 123 15:33:56 -243.407167 0.863413 BFGS: 124 15:33:56 -243.431005 1.017769 BFGS: 125 15:33:57 -243.453886 1.020454 BFGS: 126 15:33:57 -243.476578 0.945497 BFGS: 127 15:33:58 -243.497884 0.829681 BFGS: 128 15:33:58 -243.517888 0.726073 BFGS: 129 15:33:59 -243.536052 0.631947 BFGS: 130 15:33:59 -243.552959 0.517555 BFGS: 131 15:33:59 -243.567765 0.415628 BFGS: 132 15:34:00 -243.582188 0.390544 BFGS: 133 15:34:00 -243.594711 0.410875 BFGS: 134 15:34:01 -243.609598 0.427794 BFGS: 135 15:34:01 -243.620998 0.445855 BFGS: 136 15:34:01 -243.646196 0.459809 BFGS: 137 15:34:02 -243.664734 0.586609 BFGS: 138 15:34:02 -243.695817 0.719123 BFGS: 139 15:34:02 -243.734327 0.933507 BFGS: 140 15:34:03 -243.785177 1.089446 BFGS: 141 15:34:03 -243.844413 1.136431 BFGS: 142 15:34:04 -243.899402 1.153477 BFGS: 143 15:34:04 -243.943140 1.102101 BFGS: 144 15:34:04 -243.992443 0.982980 BFGS: 145 15:34:05 -244.028445 0.836387 BFGS: 146 15:34:05 -244.065085 0.595881 BFGS: 147 15:34:05 -244.081065 0.396131 BFGS: 148 15:34:06 -244.098638 0.281915 BFGS: 149 15:34:06 -244.107104 0.364381 BFGS: 150 15:34:06 -244.111276 0.418317 BFGS: 151 15:34:07 -244.120234 0.473809 BFGS: 152 15:34:07 -244.126653 0.537890 BFGS: 153 15:34:07 -244.131258 0.560364 BFGS: 154 15:34:08 -244.141626 0.567677 BFGS: 155 15:34:08 -244.147429 0.592844 BFGS: 156 15:34:09 -244.158279 0.536137 BFGS: 157 15:34:09 -244.164638 0.517177 BFGS: 158 15:34:09 -244.172260 0.385703 BFGS: 159 15:34:10 -244.179992 0.408595 BFGS: 160 15:34:10 -244.184791 0.286921 BFGS: 161 15:34:11 -244.188609 0.223069 BFGS: 162 15:34:11 -244.190319 0.159498 BFGS: 163 15:34:11 -244.190739 0.097618 BFGS: 164 15:34:12 -244.191032 0.034555 BFGS: 165 15:34:12 -244.191098 0.023244 BFGS: 166 15:34:12 -244.191106 0.014936 BFGS: 167 15:34:13 -244.191106 0.006282 BFGS: 168 15:34:13 -244.191108 0.004251 BFGS: 169 15:34:14 -244.191113 0.004096 BFGS: 170 15:34:14 -244.191122 0.004546 BFGS: 171 15:34:15 -244.191136 0.004220 BFGS: 172 15:34:15 -244.191151 0.003332 BFGS: 173 15:34:15 -244.191163 0.005185 BFGS: 174 15:34:16 -244.191168 0.008323 BFGS: 175 15:34:16 -244.191165 0.008775 BFGS: 176 15:34:16 -244.191158 0.005921 BFGS: 177 15:34:17 -244.191153 0.002250 BFGS: 178 15:34:17 -244.191153 0.000775 BFGS: 179 15:34:17 -244.191154 0.000566 BFGS: 180 15:34:18 -244.191155 0.000497 BFGS: 181 15:34:18 -244.191156 0.000398 BFGS: 182 15:34:18 -244.191156 0.000251 BFGS: 183 15:34:19 -244.191156 0.000120 BFGS: 184 15:34:19 -244.191156 0.000046 BFGS: 185 15:34:19 -244.191156 0.000015 BFGS: 186 15:34:19 -244.191156 0.000005 BFGS: 187 15:34:20 -244.191156 0.000002 BFGS: 188 15:34:20 -244.191156 0.000001 BFGS: 189 15:34:20 -244.191156 0.000000 BFGS: 190 15:34:21 -244.191156 0.000000 BFGS: 191 15:34:21 -244.191156 0.000000 BFGS: 192 15:34:21 -244.191156 0.000000 BFGS: 193 15:34:22 -244.191156 0.000000 BFGS: 194 15:34:22 -244.191156 0.000000 BFGS: 195 15:34:22 -244.191156 0.000000 BFGS: 196 15:34:23 -244.191156 0.000000 Minimization converged after 196 steps. Maximum force component: 7.454740218140995e-09 eV/Angstrom Maximum stress component: 4.093841165071705e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [3.04812975e-01 0.00000000e+00 9.59543197e-01] [6.95187025e-01 0.00000000e+00 4.04568026e-02] [8.04812975e-01 5.00000000e-01 9.59543197e-01] [1.95187025e-01 5.00000000e-01 4.04568026e-02] [6.84728057e-02 0.00000000e+00 2.10461622e-01] [9.31527194e-01 2.29215793e-33 7.89538378e-01] [5.68472806e-01 5.00000000e-01 2.10461622e-01] [4.31527194e-01 5.00000000e-01 7.89538378e-01] [8.71198566e-01 4.58431586e-34 1.64348800e-01] [1.28801434e-01 3.20902110e-33 8.35651200e-01] [3.71198566e-01 5.00000000e-01 1.64348800e-01] [6.28801434e-01 5.00000000e-01 8.35651200e-01] [2.74602351e-01 0.00000000e+00 3.65643286e-01] [7.25397649e-01 0.00000000e+00 6.34356714e-01] [7.74602351e-01 5.00000000e-01 3.65643286e-01] [2.25397649e-01 5.00000000e-01 6.34356714e-01] [6.61550366e-01 1.60451055e-33 3.65907487e-01] [3.38449634e-01 2.97980531e-33 6.34092513e-01] [1.61550366e-01 5.00000000e-01 3.65907487e-01] [8.38449634e-01 5.00000000e-01 6.34092513e-01] [9.39048609e-01 5.50117903e-33 4.34328238e-01] [6.09513915e-02 2.29215793e-33 5.65671762e-01] [4.39048609e-01 5.00000000e-01 4.34328238e-01] [5.60951391e-01 5.00000000e-01 5.65671762e-01] [1.34832937e-01 0.00000000e+00 2.95009555e-02] [8.65167063e-01 4.26914414e-33 9.70499045e-01] [6.34832937e-01 5.00000000e-01 2.95009555e-02] [3.65167063e-01 5.00000000e-01 9.70499045e-01] [9.57860409e-02 0.00000000e+00 3.68884754e-01] [9.04213959e-01 4.58431586e-34 6.31115246e-01] [5.95786041e-01 5.00000000e-01 3.68884754e-01] [4.04213959e-01 5.00000000e-01 6.31115246e-01] [8.29572784e-01 5.95961061e-33 3.28220125e-01] [1.70427216e-01 9.16863172e-34 6.71779875e-01] [3.29572784e-01 5.00000000e-01 3.28220125e-01] [6.70427216e-01 5.00000000e-01 6.71779875e-01]] cellpar = Cell([[12.624094649807226, 2.4520288971177196e-17, -0.3618977810522466], [9.160830618623498e-18, 3.3609027025421243, -3.0274490899950568e-18], [1.6841747662615827, -7.669340004346382e-18, 9.988080716312169]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.17576729e-09 6.71553982e-27 -5.92940790e-10] [-3.17576729e-09 -6.71553982e-27 5.92940790e-10] [ 3.17576729e-09 6.71553982e-27 -5.92940790e-10] [-3.17576729e-09 -6.71553982e-27 5.92940790e-10] [ 3.99575983e-09 5.80888424e-27 1.67634488e-09] [-3.99575983e-09 -5.80889201e-27 -1.67634488e-09] [ 3.99575983e-09 5.80888424e-27 1.67634488e-09] [-3.99575983e-09 -5.80889201e-27 -1.67634488e-09] [-2.56828746e-09 -1.13333601e-26 5.89410802e-09] [ 2.56828746e-09 1.13333633e-26 -5.89410802e-09] [-2.56828746e-09 -1.13333219e-26 5.89410802e-09] [ 2.56828746e-09 1.13333219e-26 -5.89410802e-09] [ 2.04080647e-09 6.93538375e-27 -2.78436275e-09] [-2.04080647e-09 -6.93538375e-27 2.78436275e-09] [ 2.04080647e-09 6.93538375e-27 -2.78436275e-09] [-2.04080647e-09 -6.93538375e-27 2.78436275e-09] [-4.17007589e-09 -7.25970259e-27 -6.51034893e-10] [ 4.17007589e-09 7.25970259e-27 6.51034893e-10] [-4.17007589e-09 -7.25970259e-27 -6.51034893e-10] [ 4.17007589e-09 7.25970259e-27 6.51034893e-10] [ 3.40752839e-10 2.69454073e-29 5.72650769e-10] [-3.40752839e-10 -2.69557639e-29 -5.72650769e-10] [ 3.40752839e-10 2.69661205e-29 5.72650769e-10] [-3.40752839e-10 -2.69661205e-29 -5.72650769e-10] [ 7.45474022e-09 1.25666542e-26 1.54117701e-09] [-7.45474022e-09 -1.25666542e-26 -1.54117701e-09] [ 7.45474022e-09 1.25666542e-26 1.54117701e-09] [-7.45474022e-09 -1.25666542e-26 -1.54117701e-09] [ 1.96007274e-09 4.91530746e-27 -1.07277985e-09] [-1.96007274e-09 -4.91530746e-27 1.07277985e-09] [ 1.96007274e-09 4.91530746e-27 -1.07277985e-09] [-1.96007274e-09 -4.91530746e-27 1.07277985e-09] [-6.53342247e-10 -1.59826094e-27 3.20765662e-10] [ 6.53342247e-10 1.59826094e-27 -3.20765662e-10] [-6.53342247e-10 -1.59826094e-27 3.20765662e-10] [ 6.53342247e-10 1.59826094e-27 -3.20765662e-10]] stress = [ 2.59967752e-10 3.09677945e-10 4.09384117e-10 -4.93774839e-30 -9.71069079e-12 -6.48810294e-28] energy per atom = -6.352816698350782 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0