element(s): ['H', 'O'] AFLOW prototype label: A2B_hP36_185_2cd_2c Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.59', '0.94061924', '0.33218826', '0.69602695', '0.45456837', '0.5116331', '0.32839387', '0.55496068', '0.66139783', '0.43079361', '0.12270319', '0.33425235', '0.97829283'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.66781174 0. 0.69602695] [0.54543163 0. 0.5116331 ] [0.78845084 0.12270319 0.97829283] [0.67160613 0. 0.55496068] [0.33860217 0. 0.43079361]] spacegroup = 185 cell = [[7.59, 0, 0], [-3.795, 6.5731328147239, 0], [0, 0, 7.1393]] ========================================= Step Time Energy fmax BFGS: 0 16:37:19 -118.358660 2.668565 BFGS: 1 16:37:20 -119.242171 2.335155 BFGS: 2 16:37:20 -119.883167 1.928752 BFGS: 3 16:37:21 -120.116623 1.821430 BFGS: 4 16:37:21 -120.386450 1.723017 BFGS: 5 16:37:22 -120.654837 1.629953 BFGS: 6 16:37:22 -120.915609 1.541040 BFGS: 7 16:37:22 -121.168295 1.451600 BFGS: 8 16:37:23 -121.409692 1.363120 BFGS: 9 16:37:24 -121.639311 1.274248 BFGS: 10 16:37:24 -121.855257 1.186072 BFGS: 11 16:37:25 -122.057071 1.098575 BFGS: 12 16:37:25 -122.243879 1.012335 BFGS: 13 16:37:26 -122.415537 0.927645 BFGS: 14 16:37:26 -122.571970 0.844666 BFGS: 15 16:37:27 -122.713408 0.763392 BFGS: 16 16:37:27 -122.840173 0.683550 BFGS: 17 16:37:27 -122.952623 0.605007 BFGS: 18 16:37:28 -123.051631 0.534195 BFGS: 19 16:37:28 -123.138110 0.465064 BFGS: 20 16:37:29 -123.212999 0.398450 BFGS: 21 16:37:29 -123.277053 0.335153 BFGS: 22 16:37:29 -123.331183 0.276226 BFGS: 23 16:37:30 -123.376523 0.222838 BFGS: 24 16:37:30 -123.414451 0.176263 BFGS: 25 16:37:31 -123.446556 0.176812 BFGS: 26 16:37:31 -123.474533 0.186085 BFGS: 27 16:37:31 -123.500022 0.194343 BFGS: 28 16:37:32 -123.524403 0.201668 BFGS: 29 16:37:33 -123.548726 0.208821 BFGS: 30 16:37:33 -123.573643 0.214044 BFGS: 31 16:37:33 -123.600134 0.212552 BFGS: 32 16:37:34 -123.628631 0.204617 BFGS: 33 16:37:35 -123.658831 0.187014 BFGS: 34 16:37:35 -123.690230 0.162142 BFGS: 35 16:37:36 -123.722377 0.157885 BFGS: 36 16:37:36 -123.755191 0.172653 BFGS: 37 16:37:36 -123.788837 0.183950 BFGS: 38 16:37:37 -123.823410 0.193282 BFGS: 39 16:37:37 -123.858898 0.201143 BFGS: 40 16:37:38 -123.895256 0.207801 BFGS: 41 16:37:38 -123.932429 0.213437 BFGS: 42 16:37:38 -123.970353 0.218196 BFGS: 43 16:37:39 -124.008958 0.222190 BFGS: 44 16:37:39 -124.048177 0.225512 BFGS: 45 16:37:39 -124.088002 0.228225 BFGS: 46 16:37:40 -124.128238 0.230381 BFGS: 47 16:37:40 -124.168979 0.232135 BFGS: 48 16:37:41 -124.209963 0.233307 BFGS: 49 16:37:41 -124.251230 0.234381 BFGS: 50 16:37:42 -124.292721 0.234641 BFGS: 51 16:37:42 -124.334376 0.235325 BFGS: 52 16:37:43 -124.376147 0.234335 BFGS: 53 16:37:43 -124.417971 0.235964 BFGS: 54 16:37:43 -124.459774 0.237243 BFGS: 55 16:37:44 -124.501512 0.238234 BFGS: 56 16:37:44 -124.543144 0.238972 BFGS: 57 16:37:44 -124.584633 0.239416 BFGS: 58 16:37:45 -124.625945 0.239630 BFGS: 59 16:37:45 -124.667049 0.239536 BFGS: 60 16:37:46 -124.707916 0.239260 BFGS: 61 16:37:46 -124.748518 0.238644 BFGS: 62 16:37:46 -124.788831 0.237946 BFGS: 63 16:37:47 -124.828831 0.236814 BFGS: 64 16:37:47 -124.868935 0.235773 BFGS: 65 16:37:47 -124.908212 0.234143 BFGS: 66 16:37:48 -124.947113 0.233000 BFGS: 67 16:37:48 -124.985619 0.230600 BFGS: 68 16:37:49 -125.023205 0.229811 BFGS: 69 16:37:49 -125.060908 0.226407 BFGS: 70 16:37:49 -125.098167 0.225786 BFGS: 71 16:37:50 -125.135252 0.222143 BFGS: 72 16:37:50 -125.171932 0.220666 BFGS: 73 16:37:51 -125.207717 0.217477 BFGS: 74 16:37:51 -125.242996 0.215346 BFGS: 75 16:37:52 -125.275803 0.212914 BFGS: 76 16:37:52 -125.310139 0.210474 BFGS: 77 16:37:52 -125.343926 0.207470 BFGS: 78 16:37:53 -125.377152 0.204654 BFGS: 79 16:37:53 -125.409806 0.201539 BFGS: 80 16:37:53 -125.441879 0.201613 BFGS: 81 16:37:54 -125.473358 0.203130 BFGS: 82 16:37:54 -125.504235 0.203556 BFGS: 83 16:37:54 -125.534500 0.204325 BFGS: 84 16:37:55 -125.564144 0.204386 BFGS: 85 16:37:55 -125.593160 0.204553 BFGS: 86 16:37:55 -125.621538 0.204211 BFGS: 87 16:37:55 -125.649273 0.203848 BFGS: 88 16:37:56 -125.676356 0.203084 BFGS: 89 16:37:56 -125.702781 0.202228 BFGS: 90 16:37:56 -125.728543 0.201037 BFGS: 91 16:37:57 -125.753633 0.199704 BFGS: 92 16:37:57 -125.778048 0.198075 BFGS: 93 16:37:57 -125.801783 0.196283 BFGS: 94 16:37:57 -125.824842 0.194328 BFGS: 95 16:37:58 -125.847199 0.191984 BFGS: 96 16:37:58 -125.868862 0.189582 BFGS: 97 16:37:59 -125.889826 0.186843 BFGS: 98 16:37:59 -125.910091 0.183867 BFGS: 99 16:38:00 -125.929657 0.180686 BFGS: 100 16:38:00 -125.948521 0.177283 BFGS: 101 16:38:00 -125.966682 0.173671 BFGS: 102 16:38:01 -125.984138 0.169841 BFGS: 103 16:38:01 -126.000889 0.165803 BFGS: 104 16:38:01 -126.016934 0.161551 BFGS: 105 16:38:02 -126.032273 0.157095 BFGS: 106 16:38:02 -126.046907 0.152431 BFGS: 107 16:38:02 -126.060841 0.147569 BFGS: 108 16:38:03 -126.074065 0.142500 BFGS: 109 16:38:03 -126.086587 0.137216 BFGS: 110 16:38:03 -126.098406 0.131765 BFGS: 111 16:38:03 -126.109530 0.126074 BFGS: 112 16:38:04 -126.119967 0.120258 BFGS: 113 16:38:04 -126.129717 0.114324 BFGS: 114 16:38:04 -126.138785 0.108213 BFGS: 115 16:38:05 -126.147173 0.102023 BFGS: 116 16:38:05 -126.154894 0.095574 BFGS: 117 16:38:05 -126.161958 0.089105 BFGS: 118 16:38:05 -126.168371 0.082589 BFGS: 119 16:38:06 -126.174141 0.076033 BFGS: 120 16:38:06 -126.179278 0.069464 BFGS: 121 16:38:06 -126.183791 0.062921 BFGS: 122 16:38:06 -126.187692 0.056498 BFGS: 123 16:38:07 -126.190993 0.050291 BFGS: 124 16:38:07 -126.193709 0.044562 BFGS: 125 16:38:07 -126.195858 0.039546 BFGS: 126 16:38:07 -126.197462 0.035921 BFGS: 127 16:38:08 -126.198555 0.034067 BFGS: 128 16:38:08 -126.199193 0.035208 BFGS: 129 16:38:08 -126.199515 0.038246 BFGS: 130 16:38:09 -126.199843 0.042166 BFGS: 131 16:38:09 -126.201108 0.055377 BFGS: 132 16:38:09 -126.203099 0.086580 BFGS: 133 16:38:09 -126.205343 0.110571 BFGS: 134 16:38:09 -126.207020 0.078998 BFGS: 135 16:38:09 -126.207967 0.048822 BFGS: 136 16:38:10 -126.208496 0.044208 BFGS: 137 16:38:10 -126.210976 0.065131 BFGS: 138 16:38:10 -126.215873 0.101774 BFGS: 139 16:38:10 -126.223897 0.200918 BFGS: 140 16:38:10 -126.227897 0.243746 BFGS: 141 16:38:10 -126.230735 0.223274 BFGS: 142 16:38:10 -126.233050 0.205662 BFGS: 143 16:38:10 -126.235057 0.172872 BFGS: 144 16:38:10 -126.236739 0.162631 BFGS: 145 16:38:10 -126.238246 0.087626 BFGS: 146 16:38:10 -126.239394 0.149283 BFGS: 147 16:38:10 -126.240545 0.114150 BFGS: 148 16:38:10 -126.241685 0.106093 BFGS: 149 16:38:10 -126.243040 0.075029 BFGS: 150 16:38:10 -126.244616 0.065194 BFGS: 151 16:38:10 -126.246688 0.091391 BFGS: 152 16:38:10 -126.247932 0.088212 BFGS: 153 16:38:10 -126.249803 0.157581 BFGS: 154 16:38:10 -126.250466 0.114699 BFGS: 155 16:38:10 -126.253012 0.059018 BFGS: 156 16:38:10 -126.259245 0.052343 BFGS: 157 16:38:11 -126.271327 0.141242 BFGS: 158 16:38:11 -126.276248 0.216688 BFGS: 159 16:38:11 -126.279557 0.230838 BFGS: 160 16:38:11 -126.282505 0.224677 BFGS: 161 16:38:11 -126.285250 0.212051 BFGS: 162 16:38:11 -126.287780 0.195879 BFGS: 163 16:38:11 -126.290103 0.178487 BFGS: 164 16:38:11 -126.292221 0.160321 BFGS: 165 16:38:11 -126.294150 0.142271 BFGS: 166 16:38:11 -126.295904 0.124040 BFGS: 167 16:38:11 -126.297513 0.106629 BFGS: 168 16:38:11 -126.298999 0.088624 BFGS: 169 16:38:11 -126.300419 0.073610 BFGS: 170 16:38:12 -126.301783 0.053665 BFGS: 171 16:38:12 -126.303243 0.054073 BFGS: 172 16:38:12 -126.304520 0.051441 BFGS: 173 16:38:12 -126.306150 0.055949 BFGS: 174 16:38:12 -126.307671 0.056079 BFGS: 175 16:38:12 -126.309601 0.063294 BFGS: 176 16:38:12 -126.312016 0.063463 BFGS: 177 16:38:13 -126.314982 0.070453 BFGS: 178 16:38:13 -126.318587 0.068997 BFGS: 179 16:38:13 -126.322911 0.074704 BFGS: 180 16:38:14 -126.328028 0.107406 BFGS: 181 16:38:14 -126.333971 0.074756 BFGS: 182 16:38:14 -126.339901 0.317263 BFGS: 183 16:38:14 -126.343699 0.067894 BFGS: 184 16:38:14 -126.346766 0.188714 BFGS: 185 16:38:14 -126.348969 0.262707 BFGS: 186 16:38:14 -126.351046 0.285842 BFGS: 187 16:38:14 -126.353373 0.283892 BFGS: 188 16:38:15 -126.356092 0.254690 BFGS: 189 16:38:15 -126.359411 0.178750 BFGS: 190 16:38:15 -126.363145 0.112237 BFGS: 191 16:38:16 -126.364923 0.093932 BFGS: 192 16:38:16 -126.366272 0.079815 BFGS: 193 16:38:16 -126.367411 0.067733 BFGS: 194 16:38:16 -126.368339 0.058374 BFGS: 195 16:38:17 -126.368992 0.048325 BFGS: 196 16:38:17 -126.369238 0.044869 BFGS: 197 16:38:17 -126.369301 0.031853 BFGS: 198 16:38:18 -126.369488 0.032628 BFGS: 199 16:38:18 -126.369568 0.018580 BFGS: 200 16:38:18 -126.369642 0.016226 BFGS: 201 16:38:18 -126.369867 0.023857 BFGS: 202 16:38:19 -126.369931 0.028648 BFGS: 203 16:38:19 -126.370047 0.033213 BFGS: 204 16:38:19 -126.370146 0.028022 BFGS: 205 16:38:19 -126.370231 0.011043 BFGS: 206 16:38:19 -126.370263 0.002149 BFGS: 207 16:38:19 -126.370274 0.002229 BFGS: 208 16:38:19 -126.370276 0.002320 BFGS: 209 16:38:19 -126.370277 0.002346 BFGS: 210 16:38:19 -126.370278 0.002403 BFGS: 211 16:38:19 -126.370281 0.002474 BFGS: 212 16:38:19 -126.370286 0.002594 BFGS: 213 16:38:19 -126.370300 0.002785 BFGS: 214 16:38:19 -126.370331 0.004599 BFGS: 215 16:38:20 -126.370409 0.007550 BFGS: 216 16:38:20 -126.370520 0.009856 BFGS: 217 16:38:20 -126.370641 0.011689 BFGS: 218 16:38:20 -126.370772 0.013126 BFGS: 219 16:38:20 -126.370910 0.014272 BFGS: 220 16:38:20 -126.371053 0.015201 BFGS: 221 16:38:20 -126.371198 0.015879 BFGS: 222 16:38:20 -126.371346 0.016533 BFGS: 223 16:38:20 -126.371495 0.016881 BFGS: 224 16:38:20 -126.371643 0.017201 BFGS: 225 16:38:20 -126.371791 0.017376 BFGS: 226 16:38:20 -126.371936 0.017463 BFGS: 227 16:38:20 -126.372078 0.017458 BFGS: 228 16:38:21 -126.372218 0.017380 BFGS: 229 16:38:21 -126.372353 0.017233 BFGS: 230 16:38:21 -126.372485 0.017028 BFGS: 231 16:38:21 -126.372612 0.016770 BFGS: 232 16:38:21 -126.372734 0.016467 BFGS: 233 16:38:21 -126.372851 0.016123 BFGS: 234 16:38:21 -126.372963 0.015742 BFGS: 235 16:38:21 -126.373069 0.015330 BFGS: 236 16:38:21 -126.373170 0.014890 BFGS: 237 16:38:22 -126.373266 0.014425 BFGS: 238 16:38:22 -126.373357 0.013937 BFGS: 239 16:38:22 -126.373442 0.013429 BFGS: 240 16:38:23 -126.373521 0.012902 BFGS: 241 16:38:23 -126.373595 0.012356 BFGS: 242 16:38:23 -126.373664 0.011793 BFGS: 243 16:38:23 -126.373728 0.011210 BFGS: 244 16:38:23 -126.373787 0.010609 BFGS: 245 16:38:24 -126.373841 0.009987 BFGS: 246 16:38:24 -126.373889 0.009343 BFGS: 247 16:38:24 -126.373933 0.008674 BFGS: 248 16:38:24 -126.373972 0.007977 BFGS: 249 16:38:25 -126.374006 0.007247 BFGS: 250 16:38:25 -126.374036 0.006479 BFGS: 251 16:38:25 -126.374061 0.005664 BFGS: 252 16:38:25 -126.374082 0.004791 BFGS: 253 16:38:26 -126.374098 0.003842 BFGS: 254 16:38:26 -126.374109 0.002788 BFGS: 255 16:38:26 -126.374117 0.001586 BFGS: 256 16:38:26 -126.374120 0.000372 BFGS: 257 16:38:26 -126.374120 0.000202 BFGS: 258 16:38:26 -126.374120 0.000151 BFGS: 259 16:38:27 -126.374120 0.000117 BFGS: 260 16:38:27 -126.374120 0.000065 BFGS: 261 16:38:27 -126.374120 0.000049 BFGS: 262 16:38:27 -126.374120 0.000032 BFGS: 263 16:38:27 -126.374120 0.000001 BFGS: 264 16:38:28 -126.374120 0.000001 BFGS: 265 16:38:28 -126.374120 0.000000 BFGS: 266 16:38:28 -126.374120 0.000000 BFGS: 267 16:38:28 -126.374120 0.000000 BFGS: 268 16:38:28 -126.374120 0.000000 Minimization converged after 268 steps. Maximum force component: 2.7268859046125516e-09 eV/Angstrom Maximum stress component: 2.1010477485847183e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.58741098e-01 2.89359426e-32 6.81333849e-01] [1.00000000e+00 6.58741098e-01 6.81333849e-01] [3.41258902e-01 3.41258902e-01 6.81333849e-01] [3.41258902e-01 0.00000000e+00 1.81333849e-01] [1.00000000e+00 3.41258902e-01 1.81333849e-01] [6.58741098e-01 6.58741098e-01 1.81333849e-01] [5.64030753e-01 0.00000000e+00 5.30074563e-01] [1.00000000e+00 5.64030753e-01 5.30074563e-01] [4.35969247e-01 4.35969247e-01 5.30074563e-01] [4.35969247e-01 4.10577711e-32 3.00745635e-02] [1.00000000e+00 4.35969247e-01 3.00745635e-02] [5.64030753e-01 5.64030753e-01 3.00745635e-02] [7.72615750e-01 1.03368140e-01 9.69432102e-01] [8.96631860e-01 6.69247611e-01 9.69432102e-01] [3.30752389e-01 2.27384250e-01 9.69432102e-01] [2.27384250e-01 8.96631860e-01 4.69432102e-01] [1.03368140e-01 3.30752389e-01 4.69432102e-01] [6.69247611e-01 7.72615750e-01 4.69432102e-01] [8.96631860e-01 2.27384250e-01 4.69432102e-01] [3.30752389e-01 1.03368140e-01 4.69432102e-01] [7.72615750e-01 6.69247611e-01 4.69432102e-01] [1.03368140e-01 7.72615750e-01 9.69432102e-01] [6.69247611e-01 8.96631860e-01 9.69432102e-01] [2.27384250e-01 3.30752389e-01 9.69432102e-01] [6.69492475e-01 0.00000000e+00 5.69689877e-01] [1.00000000e+00 6.69492475e-01 5.69689877e-01] [3.30507525e-01 3.30507525e-01 5.69689877e-01] [3.30507525e-01 4.18398233e-32 6.96898768e-02] [1.00000000e+00 3.30507525e-01 6.96898768e-02] [6.69492475e-01 6.69492475e-01 6.96898768e-02] [3.35073951e-01 1.48589963e-32 4.30037507e-01] [1.00000000e+00 3.35073951e-01 4.30037507e-01] [6.64926049e-01 6.64926049e-01 4.30037507e-01] [6.64926049e-01 5.47435490e-33 9.30037507e-01] [1.00000000e+00 6.64926049e-01 9.30037507e-01] [3.35073951e-01 3.35073951e-01 9.30037507e-01]] cellpar = Cell([[9.099630578521117, -6.328312072178115e-17, 3.416164725606552e-37], [-4.549815289260558, 7.880511246052969, -1.137918857602257e-36], [-9.892258054851064e-37, 1.2405342472734222e-37, 9.144972515103962]]) forces = [[ 1.04986297e-10 -7.30124202e-28 2.36072289e-09] [-5.24931485e-11 9.09208003e-11 2.36072289e-09] [-5.24931485e-11 -9.09208003e-11 2.36072289e-09] [-1.04986297e-10 7.30124202e-28 2.36072289e-09] [ 5.24931485e-11 -9.09208003e-11 2.36072289e-09] [ 5.24931485e-11 9.09208003e-11 2.36072289e-09] [ 1.03467536e-09 -7.19536120e-27 2.53556518e-10] [-5.17337681e-10 8.96055148e-10 2.53556518e-10] [-5.17337681e-10 -8.96055148e-10 2.53556518e-10] [-1.03467536e-09 7.19571736e-27 2.53556518e-10] [ 5.17337681e-10 -8.96055148e-10 2.53556518e-10] [ 5.17337681e-10 8.96055148e-10 2.53556518e-10] [-2.07079367e-10 -3.65913313e-10 -9.12193749e-11] [ 4.20429908e-10 3.62066377e-12 -9.12193749e-11] [-2.13350541e-10 3.62292649e-10 -9.12193749e-11] [ 2.07079367e-10 3.65913313e-10 -9.12193749e-11] [-4.20429908e-10 -3.62066377e-12 -9.12193749e-11] [ 2.13350541e-10 -3.62292649e-10 -9.12193749e-11] [ 2.13350541e-10 3.62292649e-10 -9.12193749e-11] [ 2.07079367e-10 -3.65913313e-10 -9.12193749e-11] [-4.20429908e-10 3.62066377e-12 -9.12193749e-11] [-2.13350541e-10 -3.62292649e-10 -9.12193749e-11] [-2.07079367e-10 3.65913313e-10 -9.12193749e-11] [ 4.20429908e-10 -3.62066377e-12 -9.12193749e-11] [-7.99636147e-10 5.56104673e-27 -2.72688590e-09] [ 3.99818074e-10 -6.92505217e-10 -2.72688590e-09] [ 3.99818074e-10 6.92505217e-10 -2.72688590e-09] [ 7.99636147e-10 -5.56156478e-27 -2.72688590e-09] [-3.99818074e-10 6.92505217e-10 -2.72688590e-09] [-3.99818074e-10 -6.92505217e-10 -2.72688590e-09] [-7.11957517e-10 4.95957703e-27 2.95047709e-10] [ 3.55978758e-10 -6.16573296e-10 2.95047709e-10] [ 3.55978758e-10 6.16573296e-10 2.95047709e-10] [ 7.11957517e-10 -4.95154722e-27 2.95047709e-10] [-3.55978758e-10 6.16573296e-10 2.95047709e-10] [-3.55978758e-10 -6.16573296e-10 2.95047709e-10]] stress = [ 1.03546040e-11 1.03546040e-11 -2.10104775e-11 3.64873549e-33 -3.15989763e-32 -6.36761804e-27] energy per atom = -3.4815643003995103 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0