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 16:18:30 -228.314715 6.2703 BFGS: 1 16:18:30 -229.416031 4.6517 BFGS: 2 16:18:31 -229.659625 3.9997 BFGS: 3 16:18:31 -230.940294 4.7127 BFGS: 4 16:18:31 -232.715924 5.7184 BFGS: 5 16:18:31 -233.260796 3.7246 BFGS: 6 16:18:31 -234.018133 4.0170 BFGS: 7 16:18:32 -235.010833 3.0650 BFGS: 8 16:18:32 -235.283101 4.4507 BFGS: 9 16:18:32 -235.505493 5.2417 BFGS: 10 16:18:33 -235.868372 4.4684 BFGS: 11 16:18:33 -236.408403 4.5791 BFGS: 12 16:18:33 -236.857149 4.4184 BFGS: 13 16:18:33 -237.244534 2.6262 BFGS: 14 16:18:33 -237.605644 1.2878 BFGS: 15 16:18:33 -237.869415 1.3182 BFGS: 16 16:18:33 -238.113385 1.4391 BFGS: 17 16:18:34 -238.296230 1.4084 BFGS: 18 16:18:34 -238.466127 1.4320 BFGS: 19 16:18:34 -238.613459 1.5355 BFGS: 20 16:18:34 -238.741408 1.6298 BFGS: 21 16:18:34 -238.867282 1.6015 BFGS: 22 16:18:34 -238.984362 1.6059 BFGS: 23 16:18:34 -239.095696 1.5823 BFGS: 24 16:18:34 -239.205377 1.4985 BFGS: 25 16:18:35 -239.303108 1.5122 BFGS: 26 16:18:35 -239.401908 1.4198 BFGS: 27 16:18:35 -239.498104 1.3045 BFGS: 28 16:18:35 -239.592581 1.1906 BFGS: 29 16:18:35 -239.687202 1.0574 BFGS: 30 16:18:35 -239.781247 0.9605 BFGS: 31 16:18:35 -239.884605 0.9125 BFGS: 32 16:18:36 -239.981924 0.8668 BFGS: 33 16:18:36 -240.079250 0.8194 BFGS: 34 16:18:36 -240.177390 0.8650 BFGS: 35 16:18:36 -240.273730 0.9526 BFGS: 36 16:18:37 -240.371965 1.0032 BFGS: 37 16:18:37 -240.471347 1.0501 BFGS: 38 16:18:37 -240.572316 1.0710 BFGS: 39 16:18:37 -240.674480 1.0819 BFGS: 40 16:18:37 -240.777422 1.0742 BFGS: 41 16:18:38 -240.880495 1.1182 BFGS: 42 16:18:38 -240.983268 1.1890 BFGS: 43 16:18:38 -241.084666 1.2909 BFGS: 44 16:18:38 -241.185229 1.4059 BFGS: 45 16:18:39 -241.281064 1.4438 BFGS: 46 16:18:39 -241.382919 1.6048 BFGS: 47 16:18:39 -241.478709 1.7642 BFGS: 48 16:18:39 -241.571937 1.7671 BFGS: 49 16:18:39 -241.665658 1.9119 BFGS: 50 16:18:39 -241.754653 1.8422 BFGS: 51 16:18:39 -241.845072 1.9863 BFGS: 52 16:18:39 -241.930097 1.8252 BFGS: 53 16:18:39 -242.017554 1.9709 BFGS: 54 16:18:40 -242.099361 1.7367 BFGS: 55 16:18:40 -242.183464 1.8265 BFGS: 56 16:18:40 -242.261233 1.5633 BFGS: 57 16:18:40 -242.339250 1.5540 BFGS: 58 16:18:40 -242.410804 1.3179 BFGS: 59 16:18:40 -242.479630 1.1831 BFGS: 60 16:18:40 -242.542216 0.9597 BFGS: 61 16:18:40 -242.600191 0.8394 BFGS: 62 16:18:40 -242.652115 0.7089 BFGS: 63 16:18:40 -242.701225 0.6467 BFGS: 64 16:18:41 -242.746094 0.5908 BFGS: 65 16:18:41 -242.788306 0.5968 BFGS: 66 16:18:41 -242.828959 0.6176 BFGS: 67 16:18:41 -242.868159 0.6872 BFGS: 68 16:18:41 -242.905876 0.7083 BFGS: 69 16:18:41 -242.942248 0.7368 BFGS: 70 16:18:41 -242.977189 0.7554 BFGS: 71 16:18:41 -243.010510 0.7655 BFGS: 72 16:18:42 -243.041950 0.7647 BFGS: 73 16:18:42 -243.071220 0.7535 BFGS: 74 16:18:42 -243.098034 0.7331 BFGS: 75 16:18:42 -243.122155 0.7054 BFGS: 76 16:18:42 -243.143429 0.6728 BFGS: 77 16:18:43 -243.161823 0.6375 BFGS: 78 16:18:43 -243.177492 0.6018 BFGS: 79 16:18:43 -243.190710 0.5690 BFGS: 80 16:18:43 -243.202846 0.5424 BFGS: 81 16:18:44 -243.211892 0.5431 BFGS: 82 16:18:44 -243.220034 0.5514 BFGS: 83 16:18:44 -243.223698 0.5517 BFGS: 84 16:18:44 -243.226874 0.5494 BFGS: 85 16:18:45 -243.229877 0.5285 BFGS: 86 16:18:45 -243.235601 0.5057 BFGS: 87 16:18:45 -243.241403 0.4782 BFGS: 88 16:18:45 -243.247500 0.4635 BFGS: 89 16:18:46 -243.253563 0.4734 BFGS: 90 16:18:46 -243.261354 0.4886 BFGS: 91 16:18:46 -243.270372 0.5127 BFGS: 92 16:18:46 -243.278992 0.5300 BFGS: 93 16:18:47 -243.287555 0.5635 BFGS: 94 16:18:47 -243.292981 0.5567 BFGS: 95 16:18:47 -243.295812 0.5722 BFGS: 96 16:18:47 -243.298321 0.5483 BFGS: 97 16:18:48 -243.299836 0.5395 BFGS: 98 16:18:48 -243.302222 0.5315 BFGS: 99 16:18:48 -243.304460 0.5135 BFGS: 100 16:18:48 -243.306692 0.5136 BFGS: 101 16:18:49 -243.308257 0.5143 BFGS: 102 16:18:49 -243.309673 0.5201 BFGS: 103 16:18:49 -243.311183 0.5161 BFGS: 104 16:18:49 -243.312855 0.5178 BFGS: 105 16:18:49 -243.314147 0.5092 BFGS: 106 16:18:50 -243.315017 0.5074 BFGS: 107 16:18:50 -243.316018 0.4934 BFGS: 108 16:18:50 -243.316892 0.4042 BFGS: 109 16:18:51 -243.319030 0.4839 BFGS: 110 16:18:51 -243.322813 0.5168 BFGS: 111 16:18:51 -243.327386 0.5040 BFGS: 112 16:18:51 -243.329054 0.4609 BFGS: 113 16:18:51 -243.330917 0.4123 BFGS: 114 16:18:51 -243.333033 0.3687 BFGS: 115 16:18:51 -243.337054 0.3406 BFGS: 116 16:18:52 -243.342584 0.3250 BFGS: 117 16:18:52 -243.349726 0.3487 BFGS: 118 16:18:52 -243.355188 0.4111 BFGS: 119 16:18:52 -243.360188 0.4545 BFGS: 120 16:18:53 -243.363733 0.5052 BFGS: 121 16:18:54 -243.372067 0.5716 BFGS: 122 16:18:54 -243.382180 0.5795 BFGS: 123 16:18:54 -243.406005 0.8577 BFGS: 124 16:18:55 -243.429603 1.0109 BFGS: 125 16:18:55 -243.452280 1.0135 BFGS: 126 16:18:55 -243.474774 0.9391 BFGS: 127 16:18:56 -243.495929 0.8243 BFGS: 128 16:18:56 -243.515775 0.7263 BFGS: 129 16:18:56 -243.533837 0.6331 BFGS: 130 16:18:57 -243.550643 0.5198 BFGS: 131 16:18:57 -243.565373 0.4185 BFGS: 132 16:18:57 -243.579674 0.3877 BFGS: 133 16:18:58 -243.592119 0.4082 BFGS: 134 16:18:58 -243.606772 0.4254 BFGS: 135 16:18:58 -243.618186 0.4442 BFGS: 136 16:18:59 -243.626374 0.4611 BFGS: 137 16:18:59 -243.651097 0.5116 BFGS: 138 16:18:59 -243.674059 0.7044 BFGS: 139 16:18:59 -243.712913 0.8309 BFGS: 140 16:19:00 -243.760924 1.1181 BFGS: 141 16:19:00 -243.814144 1.1391 BFGS: 142 16:19:00 -243.890436 1.1843 BFGS: 143 16:19:01 -243.940940 1.1243 BFGS: 144 16:19:01 -243.981668 1.0456 BFGS: 145 16:19:01 -244.032091 0.8464 BFGS: 146 16:19:02 -244.055879 0.6882 BFGS: 147 16:19:02 -244.081877 0.4403 BFGS: 148 16:19:02 -244.095471 0.2729 BFGS: 149 16:19:03 -244.105043 0.3449 BFGS: 150 16:19:03 -244.109980 0.4329 BFGS: 151 16:19:03 -244.119157 0.4648 BFGS: 152 16:19:03 -244.123253 0.5513 BFGS: 153 16:19:04 -244.132756 0.5509 BFGS: 154 16:19:04 -244.138101 0.5968 BFGS: 155 16:19:04 -244.146482 0.5696 BFGS: 156 16:19:04 -244.158417 0.5536 BFGS: 157 16:19:05 -244.164214 0.4740 BFGS: 158 16:19:05 -244.173592 0.3568 BFGS: 159 16:19:05 -244.181054 0.2491 BFGS: 160 16:19:06 -244.186018 0.3097 BFGS: 161 16:19:06 -244.189095 0.2159 BFGS: 162 16:19:07 -244.190369 0.1492 BFGS: 163 16:19:07 -244.190831 0.0605 BFGS: 164 16:19:08 -244.191079 0.0256 BFGS: 165 16:19:08 -244.191122 0.0218 BFGS: 166 16:19:08 -244.191123 0.0117 BFGS: 167 16:19:09 -244.191122 0.0058 BFGS: 168 16:19:09 -244.191120 0.0035 BFGS: 169 16:19:09 -244.191121 0.0037 BFGS: 170 16:19:10 -244.191128 0.0035 BFGS: 171 16:19:10 -244.191139 0.0040 BFGS: 172 16:19:11 -244.191154 0.0053 BFGS: 173 16:19:12 -244.191165 0.0055 BFGS: 174 16:19:13 -244.191169 0.0037 BFGS: 175 16:19:13 -244.191164 0.0029 BFGS: 176 16:19:13 -244.191159 0.0021 BFGS: 177 16:19:14 -244.191155 0.0010 BFGS: 178 16:19:14 -244.191155 0.0005 BFGS: 179 16:19:14 -244.191156 0.0003 BFGS: 180 16:19:15 -244.191156 0.0001 BFGS: 181 16:19:16 -244.191156 0.0000 BFGS: 182 16:19:16 -244.191156 0.0000 BFGS: 183 16:19:16 -244.191156 0.0000 BFGS: 184 16:19:17 -244.191156 0.0000 BFGS: 185 16:19:17 -244.191156 0.0000 BFGS: 186 16:19:18 -244.191156 0.0000 BFGS: 187 16:19:18 -244.191156 0.0000 BFGS: 188 16:19:18 -244.191156 0.0000 BFGS: 189 16:19:18 -244.191156 0.0000 BFGS: 190 16:19:19 -244.191156 0.0000 BFGS: 191 16:19:19 -244.191156 0.0000 BFGS: 192 16:19:20 -244.191156 0.0000 BFGS: 193 16:19:20 -244.191156 0.0000 BFGS: 194 16:19:20 -244.191156 0.0000 BFGS: 195 16:19:21 -244.191156 0.0000 BFGS: 196 16:19:21 -244.191156 0.0000 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