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 13:24:22 -228.314715 6.270309 BFGS: 1 13:24:22 -229.416031 4.651715 BFGS: 2 13:24:22 -229.659625 3.999682 BFGS: 3 13:24:23 -230.940294 4.712722 BFGS: 4 13:24:23 -232.715924 5.718388 BFGS: 5 13:24:23 -233.260796 3.724575 BFGS: 6 13:24:23 -234.018133 4.017049 BFGS: 7 13:24:24 -235.010833 3.065012 BFGS: 8 13:24:24 -235.283101 4.450740 BFGS: 9 13:24:24 -235.505493 5.241715 BFGS: 10 13:24:25 -235.868372 4.468419 BFGS: 11 13:24:25 -236.408403 4.579082 BFGS: 12 13:24:25 -236.857149 4.418405 BFGS: 13 13:24:26 -237.244534 2.626213 BFGS: 14 13:24:26 -237.605644 1.287784 BFGS: 15 13:24:26 -237.869415 1.318152 BFGS: 16 13:24:27 -238.113385 1.439121 BFGS: 17 13:24:27 -238.296230 1.408366 BFGS: 18 13:24:27 -238.466127 1.432038 BFGS: 19 13:24:28 -238.613459 1.535528 BFGS: 20 13:24:28 -238.741408 1.629848 BFGS: 21 13:24:28 -238.867282 1.601538 BFGS: 22 13:24:29 -238.984362 1.605924 BFGS: 23 13:24:29 -239.095696 1.582254 BFGS: 24 13:24:30 -239.205377 1.498450 BFGS: 25 13:24:30 -239.303108 1.512193 BFGS: 26 13:24:30 -239.401908 1.419784 BFGS: 27 13:24:31 -239.498104 1.304472 BFGS: 28 13:24:31 -239.592581 1.190604 BFGS: 29 13:24:32 -239.687202 1.057355 BFGS: 30 13:24:32 -239.781247 0.960478 BFGS: 31 13:24:33 -239.884605 0.912540 BFGS: 32 13:24:33 -239.981924 0.866831 BFGS: 33 13:24:33 -240.079250 0.819444 BFGS: 34 13:24:34 -240.177390 0.865002 BFGS: 35 13:24:34 -240.273730 0.952594 BFGS: 36 13:24:35 -240.371965 1.003226 BFGS: 37 13:24:35 -240.471347 1.050082 BFGS: 38 13:24:36 -240.572316 1.071039 BFGS: 39 13:24:36 -240.674480 1.081886 BFGS: 40 13:24:36 -240.777422 1.074165 BFGS: 41 13:24:37 -240.880495 1.118192 BFGS: 42 13:24:37 -240.983268 1.189029 BFGS: 43 13:24:38 -241.084666 1.290939 BFGS: 44 13:24:38 -241.185229 1.405912 BFGS: 45 13:24:39 -241.281064 1.443798 BFGS: 46 13:24:39 -241.382919 1.604790 BFGS: 47 13:24:39 -241.478709 1.764152 BFGS: 48 13:24:40 -241.571937 1.767108 BFGS: 49 13:24:40 -241.665658 1.911921 BFGS: 50 13:24:41 -241.754653 1.842214 BFGS: 51 13:24:41 -241.845072 1.986302 BFGS: 52 13:24:42 -241.930097 1.825189 BFGS: 53 13:24:42 -242.017554 1.970947 BFGS: 54 13:24:43 -242.099361 1.736687 BFGS: 55 13:24:43 -242.183464 1.826462 BFGS: 56 13:24:43 -242.261233 1.563291 BFGS: 57 13:24:44 -242.339250 1.553994 BFGS: 58 13:24:44 -242.410804 1.317857 BFGS: 59 13:24:45 -242.479630 1.183056 BFGS: 60 13:24:45 -242.542216 0.959723 BFGS: 61 13:24:45 -242.600191 0.839403 BFGS: 62 13:24:46 -242.652115 0.708926 BFGS: 63 13:24:46 -242.701225 0.646710 BFGS: 64 13:24:47 -242.746094 0.590849 BFGS: 65 13:24:47 -242.788306 0.596799 BFGS: 66 13:24:48 -242.828959 0.617617 BFGS: 67 13:24:48 -242.868159 0.687186 BFGS: 68 13:24:49 -242.905876 0.708299 BFGS: 69 13:24:49 -242.942248 0.736820 BFGS: 70 13:24:49 -242.977189 0.755420 BFGS: 71 13:24:50 -243.010510 0.765498 BFGS: 72 13:24:50 -243.041950 0.764701 BFGS: 73 13:24:51 -243.071220 0.753528 BFGS: 74 13:24:51 -243.098034 0.733108 BFGS: 75 13:24:52 -243.122155 0.705447 BFGS: 76 13:24:52 -243.143429 0.672821 BFGS: 77 13:24:53 -243.161823 0.637519 BFGS: 78 13:24:53 -243.177492 0.601844 BFGS: 79 13:24:54 -243.190710 0.569008 BFGS: 80 13:24:54 -243.202846 0.542418 BFGS: 81 13:24:55 -243.211892 0.543091 BFGS: 82 13:24:55 -243.220034 0.551350 BFGS: 83 13:24:56 -243.223698 0.551698 BFGS: 84 13:24:56 -243.226874 0.549401 BFGS: 85 13:24:57 -243.229877 0.528520 BFGS: 86 13:24:57 -243.235601 0.505693 BFGS: 87 13:24:58 -243.241403 0.478169 BFGS: 88 13:24:58 -243.247500 0.463500 BFGS: 89 13:24:58 -243.253563 0.473428 BFGS: 90 13:24:59 -243.261354 0.488630 BFGS: 91 13:24:59 -243.270372 0.512657 BFGS: 92 13:25:00 -243.278992 0.530038 BFGS: 93 13:25:00 -243.287555 0.563505 BFGS: 94 13:25:01 -243.292981 0.556651 BFGS: 95 13:25:01 -243.295812 0.572237 BFGS: 96 13:25:01 -243.298321 0.548281 BFGS: 97 13:25:02 -243.299836 0.539530 BFGS: 98 13:25:02 -243.302222 0.531451 BFGS: 99 13:25:03 -243.304460 0.513459 BFGS: 100 13:25:03 -243.306692 0.513562 BFGS: 101 13:25:03 -243.308257 0.514270 BFGS: 102 13:25:04 -243.309673 0.520055 BFGS: 103 13:25:04 -243.311183 0.516063 BFGS: 104 13:25:04 -243.312855 0.517752 BFGS: 105 13:25:05 -243.314147 0.509245 BFGS: 106 13:25:05 -243.315017 0.507386 BFGS: 107 13:25:05 -243.316018 0.493369 BFGS: 108 13:25:06 -243.316892 0.404204 BFGS: 109 13:25:06 -243.319030 0.483879 BFGS: 110 13:25:06 -243.322813 0.516818 BFGS: 111 13:25:07 -243.327386 0.503958 BFGS: 112 13:25:07 -243.329054 0.460870 BFGS: 113 13:25:08 -243.330917 0.412332 BFGS: 114 13:25:08 -243.333033 0.368665 BFGS: 115 13:25:08 -243.337054 0.340588 BFGS: 116 13:25:09 -243.342584 0.325013 BFGS: 117 13:25:09 -243.349726 0.348687 BFGS: 118 13:25:09 -243.355188 0.411117 BFGS: 119 13:25:10 -243.360188 0.454479 BFGS: 120 13:25:10 -243.363733 0.505152 BFGS: 121 13:25:11 -243.372067 0.571583 BFGS: 122 13:25:11 -243.382180 0.579523 BFGS: 123 13:25:11 -243.406005 0.857705 BFGS: 124 13:25:12 -243.429603 1.010945 BFGS: 125 13:25:12 -243.452280 1.013516 BFGS: 126 13:25:13 -243.474774 0.939064 BFGS: 127 13:25:13 -243.495929 0.824263 BFGS: 128 13:25:13 -243.515775 0.726283 BFGS: 129 13:25:14 -243.533837 0.633107 BFGS: 130 13:25:14 -243.550643 0.519779 BFGS: 131 13:25:14 -243.565373 0.418517 BFGS: 132 13:25:15 -243.579674 0.387716 BFGS: 133 13:25:15 -243.592119 0.408186 BFGS: 134 13:25:16 -243.606772 0.425364 BFGS: 135 13:25:16 -243.618186 0.444189 BFGS: 136 13:25:16 -243.626374 0.461066 BFGS: 137 13:25:17 -243.651097 0.511618 BFGS: 138 13:25:17 -243.674059 0.704404 BFGS: 139 13:25:18 -243.712913 0.830925 BFGS: 140 13:25:18 -243.760924 1.118062 BFGS: 141 13:25:18 -243.814144 1.139090 BFGS: 142 13:25:19 -243.890436 1.184284 BFGS: 143 13:25:19 -243.940940 1.124296 BFGS: 144 13:25:19 -243.981668 1.045617 BFGS: 145 13:25:20 -244.032091 0.846411 BFGS: 146 13:25:20 -244.055879 0.688184 BFGS: 147 13:25:21 -244.081877 0.440337 BFGS: 148 13:25:21 -244.095471 0.272898 BFGS: 149 13:25:21 -244.105043 0.344913 BFGS: 150 13:25:22 -244.109980 0.432916 BFGS: 151 13:25:22 -244.119157 0.464762 BFGS: 152 13:25:22 -244.123253 0.551289 BFGS: 153 13:25:23 -244.132756 0.550855 BFGS: 154 13:25:23 -244.138101 0.596794 BFGS: 155 13:25:24 -244.146482 0.569554 BFGS: 156 13:25:24 -244.158417 0.553560 BFGS: 157 13:25:24 -244.164214 0.473982 BFGS: 158 13:25:25 -244.173592 0.356816 BFGS: 159 13:25:25 -244.181054 0.249111 BFGS: 160 13:25:25 -244.186018 0.309684 BFGS: 161 13:25:26 -244.189095 0.215875 BFGS: 162 13:25:26 -244.190369 0.149197 BFGS: 163 13:25:27 -244.190831 0.060528 BFGS: 164 13:25:27 -244.191079 0.025599 BFGS: 165 13:25:27 -244.191122 0.021831 BFGS: 166 13:25:28 -244.191123 0.011695 BFGS: 167 13:25:28 -244.191122 0.005803 BFGS: 168 13:25:29 -244.191120 0.003549 BFGS: 169 13:25:29 -244.191121 0.003728 BFGS: 170 13:25:29 -244.191128 0.003520 BFGS: 171 13:25:30 -244.191139 0.004031 BFGS: 172 13:25:30 -244.191154 0.005340 BFGS: 173 13:25:30 -244.191165 0.005463 BFGS: 174 13:25:31 -244.191169 0.003747 BFGS: 175 13:25:31 -244.191164 0.002906 BFGS: 176 13:25:32 -244.191159 0.002091 BFGS: 177 13:25:32 -244.191155 0.000954 BFGS: 178 13:25:32 -244.191155 0.000540 BFGS: 179 13:25:33 -244.191156 0.000267 BFGS: 180 13:25:33 -244.191156 0.000112 BFGS: 181 13:25:33 -244.191156 0.000038 BFGS: 182 13:25:34 -244.191156 0.000012 BFGS: 183 13:25:34 -244.191156 0.000006 BFGS: 184 13:25:35 -244.191156 0.000004 BFGS: 185 13:25:35 -244.191156 0.000002 BFGS: 186 13:25:35 -244.191156 0.000001 BFGS: 187 13:25:36 -244.191156 0.000000 BFGS: 188 13:25:36 -244.191156 0.000000 BFGS: 189 13:25:37 -244.191156 0.000000 BFGS: 190 13:25:37 -244.191156 0.000000 BFGS: 191 13:25:37 -244.191156 0.000000 BFGS: 192 13:25:38 -244.191156 0.000000 BFGS: 193 13:25:38 -244.191156 0.000000 BFGS: 194 13:25:38 -244.191156 0.000000 BFGS: 195 13:25:39 -244.191156 0.000000 BFGS: 196 13:25:39 -244.191156 0.000000 Minimization converged after 196 steps. Maximum force component: 6.287127773412992e-09 eV/Angstrom Maximum stress component: 1.549099812644599e-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 2.48895557e-17] [3.04812975e-01 0.00000000e+00 9.59543197e-01] [6.95187025e-01 1.35237318e-32 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 2.10461623e-01] [9.31527194e-01 7.33490537e-33 7.89538377e-01] [5.68472806e-01 5.00000000e-01 2.10461623e-01] [4.31527194e-01 5.00000000e-01 7.89538377e-01] [8.71198566e-01 1.60451055e-33 1.64348800e-01] [1.28801434e-01 0.00000000e+00 8.35651200e-01] [3.71198566e-01 5.00000000e-01 1.64348800e-01] [6.28801434e-01 5.00000000e-01 8.35651200e-01] [2.74602351e-01 4.46970796e-33 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 1.14607896e-34 3.65907487e-01] [3.38449634e-01 0.00000000e+00 6.34092513e-01] [1.61550366e-01 5.00000000e-01 3.65907487e-01] [8.38449634e-01 5.00000000e-01 6.34092513e-01] [9.39048609e-01 7.67872906e-33 4.34328238e-01] [6.09513915e-02 0.00000000e+00 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 2.38527684e-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 5.50117903e-33 6.31115246e-01] [5.95786041e-01 5.00000000e-01 3.68884754e-01] [4.04213959e-01 5.00000000e-01 6.31115246e-01] [8.29572784e-01 1.43259871e-32 3.28220125e-01] [1.70427216e-01 4.12588427e-33 6.71779875e-01] [3.29572784e-01 5.00000000e-01 3.28220125e-01] [6.70427216e-01 5.00000000e-01 6.71779875e-01]] cellpar = Cell([[12.624114573495929, 3.087977279025313e-17, -0.36120210184796914], [1.2330677153606714e-17, 3.360902702613262, 3.107357873360805e-18], [1.6836243484746796, 1.0396221229288808e-17, 9.988173511880692]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.01152089e-09 1.42515422e-27 -1.70614469e-09] [-1.01152089e-09 -1.42515422e-27 1.70614469e-09] [ 1.01152089e-09 1.42515422e-27 -1.70614469e-09] [-1.01152089e-09 -1.42515422e-27 1.70614469e-09] [-5.10400984e-10 -1.51362422e-27 -4.09261448e-10] [ 5.10400984e-10 1.51363457e-27 4.09261448e-10] [-5.10400984e-10 -1.51362163e-27 -4.09261448e-10] [ 5.10400984e-10 1.51363457e-27 4.09261448e-10] [-7.09416579e-10 1.81253902e-27 5.69213654e-09] [ 7.09416579e-10 -1.81253902e-27 -5.69213654e-09] [-7.09416579e-10 1.81253902e-27 5.69213654e-09] [ 7.09416579e-10 -1.81253902e-27 -5.69213654e-09] [-7.38694717e-10 -8.24226122e-28 1.59213796e-09] [ 7.38694717e-10 8.24226122e-28 -1.59213796e-09] [-7.38694717e-10 -8.24226122e-28 1.59213796e-09] [ 7.38694717e-10 8.24226122e-28 -1.59213796e-09] [-8.65163330e-10 -1.57421808e-27 8.91320120e-10] [ 8.65163330e-10 1.57421808e-27 -8.91320120e-10] [-8.65163330e-10 -1.57421808e-27 8.91320120e-10] [ 8.65163330e-10 1.57421808e-27 -8.91320120e-10] [ 2.90299961e-09 8.35147127e-27 1.91600439e-09] [-2.90299961e-09 -8.35146221e-27 -1.91600439e-09] [ 2.90299961e-09 8.35146221e-27 1.91600439e-09] [-2.90299961e-09 -8.35146221e-27 -1.91600439e-09] [ 5.54088385e-09 1.33346901e-26 -5.08379570e-10] [-5.54088385e-09 -1.33346901e-26 5.08379570e-10] [ 5.54088385e-09 1.33346901e-26 -5.08379570e-10] [-5.54088385e-09 -1.33346901e-26 5.08379570e-10] [-3.84083922e-11 -1.10635075e-27 -1.61739925e-09] [ 3.84083922e-11 1.10635075e-27 1.61739925e-09] [-3.84083922e-11 -1.10635075e-27 -1.61739925e-09] [ 3.84083922e-11 1.10635075e-27 1.61739925e-09] [ 3.07324479e-09 3.63973576e-27 -6.28712777e-09] [-3.07324479e-09 -3.63973576e-27 6.28712777e-09] [ 3.07324479e-09 3.63973576e-27 -6.28712777e-09] [-3.07324479e-09 -3.63973576e-27 6.28712777e-09]] stress = [-1.54909981e-10 -1.22272778e-10 -2.41672543e-11 -3.05582931e-29 9.62568589e-12 5.36064835e-28] energy per atom = -6.352816698301641 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0