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 10:17:03 -118.358660 2.668565 BFGS: 1 10:17:03 -119.242171 2.335155 BFGS: 2 10:17:04 -119.883167 1.928752 BFGS: 3 10:17:05 -120.116623 1.821430 BFGS: 4 10:17:05 -120.386450 1.723017 BFGS: 5 10:17:06 -120.654837 1.629953 BFGS: 6 10:17:06 -120.915609 1.541040 BFGS: 7 10:17:07 -121.168295 1.451600 BFGS: 8 10:17:07 -121.409692 1.363120 BFGS: 9 10:17:08 -121.639311 1.274248 BFGS: 10 10:17:09 -121.855257 1.186072 BFGS: 11 10:17:09 -122.057071 1.098575 BFGS: 12 10:17:10 -122.243879 1.012335 BFGS: 13 10:17:11 -122.415537 0.927645 BFGS: 14 10:17:12 -122.571970 0.844666 BFGS: 15 10:17:12 -122.713408 0.763392 BFGS: 16 10:17:13 -122.840173 0.683550 BFGS: 17 10:17:14 -122.952623 0.605007 BFGS: 18 10:17:14 -123.051631 0.534195 BFGS: 19 10:17:15 -123.138110 0.465064 BFGS: 20 10:17:16 -123.212999 0.398450 BFGS: 21 10:17:16 -123.277053 0.335153 BFGS: 22 10:17:17 -123.331183 0.276226 BFGS: 23 10:17:18 -123.376523 0.222838 BFGS: 24 10:17:18 -123.414451 0.176263 BFGS: 25 10:17:19 -123.446556 0.176812 BFGS: 26 10:17:19 -123.474533 0.186085 BFGS: 27 10:17:20 -123.500022 0.194343 BFGS: 28 10:17:21 -123.524403 0.201668 BFGS: 29 10:17:21 -123.548726 0.208821 BFGS: 30 10:17:22 -123.573643 0.214044 BFGS: 31 10:17:22 -123.600134 0.212552 BFGS: 32 10:17:23 -123.628631 0.204617 BFGS: 33 10:17:23 -123.658831 0.187014 BFGS: 34 10:17:24 -123.690230 0.162142 BFGS: 35 10:17:24 -123.722377 0.157885 BFGS: 36 10:17:25 -123.755191 0.172653 BFGS: 37 10:17:25 -123.788837 0.183950 BFGS: 38 10:17:26 -123.823410 0.193282 BFGS: 39 10:17:26 -123.858898 0.201143 BFGS: 40 10:17:27 -123.895256 0.207801 BFGS: 41 10:17:27 -123.932429 0.213437 BFGS: 42 10:17:27 -123.970353 0.218196 BFGS: 43 10:17:28 -124.008958 0.222190 BFGS: 44 10:17:29 -124.048177 0.225512 BFGS: 45 10:17:29 -124.088002 0.228225 BFGS: 46 10:17:30 -124.128238 0.230381 BFGS: 47 10:17:30 -124.168979 0.232135 BFGS: 48 10:17:31 -124.209963 0.233307 BFGS: 49 10:17:31 -124.251230 0.234381 BFGS: 50 10:17:32 -124.292721 0.234641 BFGS: 51 10:17:32 -124.334376 0.235325 BFGS: 52 10:17:33 -124.376147 0.234335 BFGS: 53 10:17:33 -124.417971 0.235964 BFGS: 54 10:17:34 -124.459774 0.237243 BFGS: 55 10:17:34 -124.501512 0.238234 BFGS: 56 10:17:35 -124.543144 0.238972 BFGS: 57 10:17:35 -124.584633 0.239416 BFGS: 58 10:17:36 -124.625945 0.239630 BFGS: 59 10:17:36 -124.667049 0.239536 BFGS: 60 10:17:37 -124.707916 0.239260 BFGS: 61 10:17:37 -124.748518 0.238644 BFGS: 62 10:17:38 -124.788831 0.237946 BFGS: 63 10:17:38 -124.828831 0.236814 BFGS: 64 10:17:39 -124.868935 0.235773 BFGS: 65 10:17:39 -124.908212 0.234143 BFGS: 66 10:17:40 -124.947113 0.233000 BFGS: 67 10:17:40 -124.985619 0.230600 BFGS: 68 10:17:41 -125.023205 0.229811 BFGS: 69 10:17:41 -125.060908 0.226407 BFGS: 70 10:17:42 -125.098167 0.225786 BFGS: 71 10:17:42 -125.135252 0.222143 BFGS: 72 10:17:43 -125.171932 0.220666 BFGS: 73 10:17:43 -125.207717 0.217477 BFGS: 74 10:17:44 -125.242996 0.215345 BFGS: 75 10:17:44 -125.275803 0.212914 BFGS: 76 10:17:45 -125.310139 0.210473 BFGS: 77 10:17:45 -125.343926 0.207470 BFGS: 78 10:17:45 -125.377152 0.204654 BFGS: 79 10:17:46 -125.409806 0.201539 BFGS: 80 10:17:46 -125.441879 0.201613 BFGS: 81 10:17:47 -125.473358 0.203129 BFGS: 82 10:17:47 -125.504235 0.203556 BFGS: 83 10:17:48 -125.534500 0.204325 BFGS: 84 10:17:48 -125.564144 0.204386 BFGS: 85 10:17:48 -125.593160 0.204553 BFGS: 86 10:17:49 -125.621538 0.204210 BFGS: 87 10:17:49 -125.649273 0.203848 BFGS: 88 10:17:50 -125.676356 0.203084 BFGS: 89 10:17:50 -125.702781 0.202228 BFGS: 90 10:17:50 -125.728543 0.201037 BFGS: 91 10:17:51 -125.753633 0.199703 BFGS: 92 10:17:51 -125.778048 0.198075 BFGS: 93 10:17:51 -125.801783 0.196282 BFGS: 94 10:17:52 -125.824842 0.194328 BFGS: 95 10:17:52 -125.847199 0.191983 BFGS: 96 10:17:53 -125.868862 0.189582 BFGS: 97 10:17:53 -125.889826 0.186842 BFGS: 98 10:17:53 -125.910091 0.183867 BFGS: 99 10:17:54 -125.929657 0.180685 BFGS: 100 10:17:54 -125.948521 0.177283 BFGS: 101 10:17:55 -125.966682 0.173671 BFGS: 102 10:17:55 -125.984138 0.169841 BFGS: 103 10:17:55 -126.000889 0.165803 BFGS: 104 10:17:56 -126.016934 0.161551 BFGS: 105 10:17:56 -126.032273 0.157095 BFGS: 106 10:17:57 -126.046907 0.152431 BFGS: 107 10:17:57 -126.060841 0.147569 BFGS: 108 10:17:57 -126.074065 0.142499 BFGS: 109 10:17:58 -126.086587 0.137216 BFGS: 110 10:17:58 -126.098406 0.131765 BFGS: 111 10:17:59 -126.109530 0.126074 BFGS: 112 10:17:59 -126.119967 0.120258 BFGS: 113 10:17:59 -126.129717 0.114324 BFGS: 114 10:18:00 -126.138785 0.108213 BFGS: 115 10:18:00 -126.147173 0.102022 BFGS: 116 10:18:00 -126.154894 0.095574 BFGS: 117 10:18:01 -126.161958 0.089105 BFGS: 118 10:18:01 -126.168371 0.082588 BFGS: 119 10:18:01 -126.174141 0.076033 BFGS: 120 10:18:02 -126.179278 0.069464 BFGS: 121 10:18:02 -126.183791 0.062921 BFGS: 122 10:18:02 -126.187692 0.056498 BFGS: 123 10:18:03 -126.190993 0.050291 BFGS: 124 10:18:03 -126.193709 0.044562 BFGS: 125 10:18:03 -126.195858 0.039546 BFGS: 126 10:18:04 -126.197462 0.035921 BFGS: 127 10:18:04 -126.198555 0.034067 BFGS: 128 10:18:04 -126.199193 0.035208 BFGS: 129 10:18:05 -126.199515 0.038246 BFGS: 130 10:18:05 -126.199843 0.042166 BFGS: 131 10:18:05 -126.201108 0.055377 BFGS: 132 10:18:06 -126.203099 0.086580 BFGS: 133 10:18:06 -126.205343 0.110571 BFGS: 134 10:18:06 -126.207020 0.078998 BFGS: 135 10:18:07 -126.207967 0.048822 BFGS: 136 10:18:07 -126.208496 0.044208 BFGS: 137 10:18:07 -126.210976 0.065132 BFGS: 138 10:18:07 -126.215873 0.101777 BFGS: 139 10:18:08 -126.223897 0.200924 BFGS: 140 10:18:08 -126.227897 0.243749 BFGS: 141 10:18:08 -126.230735 0.223278 BFGS: 142 10:18:09 -126.233050 0.205662 BFGS: 143 10:18:09 -126.235057 0.172878 BFGS: 144 10:18:09 -126.236739 0.162620 BFGS: 145 10:18:09 -126.238246 0.087641 BFGS: 146 10:18:10 -126.239394 0.149318 BFGS: 147 10:18:10 -126.240545 0.114152 BFGS: 148 10:18:10 -126.241685 0.106097 BFGS: 149 10:18:11 -126.243040 0.075021 BFGS: 150 10:18:11 -126.244616 0.065193 BFGS: 151 10:18:11 -126.246688 0.091404 BFGS: 152 10:18:11 -126.247932 0.088200 BFGS: 153 10:18:12 -126.249803 0.157551 BFGS: 154 10:18:12 -126.250466 0.114708 BFGS: 155 10:18:12 -126.253013 0.059046 BFGS: 156 10:18:13 -126.259245 0.052413 BFGS: 157 10:18:13 -126.271319 0.140487 BFGS: 158 10:18:13 -126.276250 0.216187 BFGS: 159 10:18:13 -126.279561 0.230543 BFGS: 160 10:18:14 -126.282509 0.224468 BFGS: 161 10:18:14 -126.285254 0.211903 BFGS: 162 10:18:14 -126.287783 0.195771 BFGS: 163 10:18:15 -126.290106 0.178410 BFGS: 164 10:18:15 -126.292223 0.160265 BFGS: 165 10:18:15 -126.294151 0.142235 BFGS: 166 10:18:16 -126.295904 0.124014 BFGS: 167 10:18:16 -126.297513 0.106620 BFGS: 168 10:18:16 -126.298999 0.088611 BFGS: 169 10:18:17 -126.300419 0.073634 BFGS: 170 10:18:17 -126.301781 0.053621 BFGS: 171 10:18:17 -126.303242 0.054278 BFGS: 172 10:18:17 -126.304516 0.051456 BFGS: 173 10:18:18 -126.306041 0.052955 BFGS: 174 10:18:18 -126.307562 0.054701 BFGS: 175 10:18:18 -126.309518 0.061495 BFGS: 176 10:18:18 -126.311852 0.061603 BFGS: 177 10:18:19 -126.314771 0.070365 BFGS: 178 10:18:19 -126.318133 0.067214 BFGS: 179 10:18:19 -126.322360 0.079157 BFGS: 180 10:18:20 -126.326818 0.105050 BFGS: 181 10:18:20 -126.332334 0.080323 BFGS: 182 10:18:20 -126.338800 0.116548 BFGS: 183 10:18:20 -126.344997 0.070156 BFGS: 184 10:18:21 -126.347357 0.397018 BFGS: 185 10:18:21 -126.349666 0.243643 BFGS: 186 10:18:21 -126.352017 0.163338 BFGS: 187 10:18:22 -126.354310 0.114498 BFGS: 188 10:18:22 -126.356929 0.063962 BFGS: 189 10:18:22 -126.360159 0.096512 BFGS: 190 10:18:22 -126.363010 0.184118 BFGS: 191 10:18:23 -126.365184 0.151362 BFGS: 192 10:18:23 -126.366708 0.126062 BFGS: 193 10:18:23 -126.367962 0.089069 BFGS: 194 10:18:23 -126.368909 0.064295 BFGS: 195 10:18:24 -126.369297 0.012394 BFGS: 196 10:18:24 -126.369361 0.042848 BFGS: 197 10:18:24 -126.369490 0.024042 BFGS: 198 10:18:24 -126.369577 0.013274 BFGS: 199 10:18:25 -126.369662 0.014123 BFGS: 200 10:18:25 -126.369828 0.026335 BFGS: 201 10:18:25 -126.369987 0.040246 BFGS: 202 10:18:26 -126.370100 0.040252 BFGS: 203 10:18:26 -126.370159 0.028701 BFGS: 204 10:18:26 -126.370204 0.013277 BFGS: 205 10:18:26 -126.370238 0.006110 BFGS: 206 10:18:27 -126.370262 0.004436 BFGS: 207 10:18:27 -126.370274 0.002165 BFGS: 208 10:18:27 -126.370276 0.002326 BFGS: 209 10:18:27 -126.370278 0.002458 BFGS: 210 10:18:28 -126.370281 0.002710 BFGS: 211 10:18:28 -126.370288 0.005211 BFGS: 212 10:18:28 -126.370301 0.009527 BFGS: 213 10:18:28 -126.370328 0.016359 BFGS: 214 10:18:29 -126.370385 0.027318 BFGS: 215 10:18:29 -126.370512 0.044272 BFGS: 216 10:18:29 -126.370657 0.055725 BFGS: 217 10:18:29 -126.370800 0.062473 BFGS: 218 10:18:30 -126.370944 0.066727 BFGS: 219 10:18:30 -126.371091 0.069407 BFGS: 220 10:18:30 -126.371238 0.070983 BFGS: 221 10:18:30 -126.371385 0.071740 BFGS: 222 10:18:31 -126.371532 0.071855 BFGS: 223 10:18:31 -126.371678 0.071499 BFGS: 224 10:18:31 -126.371821 0.070675 BFGS: 225 10:18:31 -126.371962 0.069619 BFGS: 226 10:18:32 -126.372100 0.068220 BFGS: 227 10:18:32 -126.372235 0.066630 BFGS: 228 10:18:32 -126.372366 0.064846 BFGS: 229 10:18:32 -126.372492 0.062918 BFGS: 230 10:18:33 -126.372615 0.060865 BFGS: 231 10:18:33 -126.372732 0.058713 BFGS: 232 10:18:33 -126.372846 0.056480 BFGS: 233 10:18:33 -126.372954 0.054183 BFGS: 234 10:18:34 -126.373057 0.051838 BFGS: 235 10:18:34 -126.373156 0.049457 BFGS: 236 10:18:34 -126.373249 0.047053 BFGS: 237 10:18:34 -126.373337 0.044636 BFGS: 238 10:18:34 -126.373421 0.042216 BFGS: 239 10:18:35 -126.373499 0.039800 BFGS: 240 10:18:35 -126.373573 0.037394 BFGS: 241 10:18:35 -126.373641 0.035002 BFGS: 242 10:18:35 -126.373705 0.032625 BFGS: 243 10:18:36 -126.373764 0.030267 BFGS: 244 10:18:36 -126.373818 0.027927 BFGS: 245 10:18:36 -126.373867 0.025606 BFGS: 246 10:18:36 -126.373912 0.023302 BFGS: 247 10:18:37 -126.373952 0.021015 BFGS: 248 10:18:37 -126.373988 0.018742 BFGS: 249 10:18:37 -126.374020 0.016479 BFGS: 250 10:18:37 -126.374046 0.014222 BFGS: 251 10:18:38 -126.374069 0.011965 BFGS: 252 10:18:38 -126.374088 0.009699 BFGS: 253 10:18:38 -126.374102 0.007414 BFGS: 254 10:18:38 -126.374112 0.005090 BFGS: 255 10:18:39 -126.374118 0.002693 BFGS: 256 10:18:39 -126.374120 0.000303 BFGS: 257 10:18:39 -126.374120 0.000075 BFGS: 258 10:18:39 -126.374120 0.000081 BFGS: 259 10:18:40 -126.374120 0.000091 BFGS: 260 10:18:40 -126.374120 0.000009 BFGS: 261 10:18:40 -126.374120 0.000011 BFGS: 262 10:18:40 -126.374120 0.000005 BFGS: 263 10:18:41 -126.374120 0.000002 BFGS: 264 10:18:41 -126.374120 0.000000 BFGS: 265 10:18:41 -126.374120 0.000000 BFGS: 266 10:18:41 -126.374120 0.000000 BFGS: 267 10:18:42 -126.374120 0.000000 Minimization converged after 267 steps. Maximum force component: 4.279279006143666e-09 eV/Angstrom Maximum stress component: 5.436856416092069e-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 1.01666741e-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] [5.64030752e-01 1.95513103e-32 5.30074564e-01] [1.00000000e+00 5.64030752e-01 5.30074564e-01] [4.35969248e-01 4.35969248e-01 5.30074564e-01] [4.35969248e-01 3.12821063e-33 3.00745635e-02] [1.00000000e+00 4.35969248e-01 3.00745635e-02] [5.64030752e-01 5.64030752e-01 3.00745635e-02] [7.72615751e-01 1.03368140e-01 9.69432102e-01] [8.96631860e-01 6.69247611e-01 9.69432102e-01] [3.30752389e-01 2.27384249e-01 9.69432102e-01] [2.27384249e-01 8.96631860e-01 4.69432102e-01] [1.03368140e-01 3.30752389e-01 4.69432102e-01] [6.69247611e-01 7.72615751e-01 4.69432102e-01] [8.96631860e-01 2.27384249e-01 4.69432102e-01] [3.30752389e-01 1.03368140e-01 4.69432102e-01] [7.72615751e-01 6.69247611e-01 4.69432102e-01] [1.03368140e-01 7.72615751e-01 9.69432102e-01] [6.69247611e-01 8.96631860e-01 9.69432102e-01] [2.27384249e-01 3.30752389e-01 9.69432102e-01] [6.69492474e-01 0.00000000e+00 5.69689877e-01] [1.00000000e+00 6.69492474e-01 5.69689877e-01] [3.30507526e-01 3.30507526e-01 5.69689877e-01] [3.30507526e-01 1.17307794e-33 6.96898767e-02] [1.00000000e+00 3.30507526e-01 6.96898767e-02] [6.69492474e-01 6.69492474e-01 6.96898767e-02] [3.35073951e-01 0.00000000e+00 4.30037507e-01] [1.00000000e+00 3.35073951e-01 4.30037507e-01] [6.64926049e-01 6.64926049e-01 4.30037507e-01] [6.64926049e-01 3.91024728e-33 9.30037507e-01] [1.00000000e+00 6.64926049e-01 9.30037507e-01] [3.35073951e-01 3.35073951e-01 9.30037507e-01]] cellpar = Cell([[9.099630582686624, -6.580401572668587e-17, 1.2732858276579388e-37], [-4.549815291343312, 7.880511249660427, 1.4678717955836943e-36], [2.168616410135874e-37, 1.4133463927640657e-37, 9.144972510911474]]) forces = [[ 2.53483569e-09 -1.83306099e-26 -3.73163820e-09] [-1.26741785e-09 2.19523211e-09 -3.73163820e-09] [-1.26741785e-09 -2.19523211e-09 -3.73163820e-09] [-2.53483569e-09 1.83308689e-26 -3.73163820e-09] [ 1.26741785e-09 -2.19523211e-09 -3.73163820e-09] [ 1.26741785e-09 2.19523211e-09 -3.73163820e-09] [ 2.90051192e-09 -2.09749343e-26 -1.56138703e-09] [-1.45025596e-09 2.51191700e-09 -1.56138703e-09] [-1.45025596e-09 -2.51191700e-09 -1.56138703e-09] [-2.90051192e-09 2.09750638e-26 -1.56138703e-09] [ 1.45025596e-09 -2.51191700e-09 -1.56138703e-09] [ 1.45025596e-09 2.51191700e-09 -1.56138703e-09] [ 1.09608819e-09 -3.31880556e-09 1.20655729e-09] [ 2.32612583e-09 2.60864300e-09 1.20655729e-09] [-3.42221402e-09 7.10162561e-10 1.20655729e-09] [-1.09608819e-09 3.31880556e-09 1.20655729e-09] [-2.32612583e-09 -2.60864300e-09 1.20655729e-09] [ 3.42221402e-09 -7.10162561e-10 1.20655729e-09] [ 3.42221402e-09 7.10162561e-10 1.20655729e-09] [-1.09608819e-09 -3.31880556e-09 1.20655729e-09] [-2.32612583e-09 2.60864300e-09 1.20655729e-09] [-3.42221402e-09 -7.10162561e-10 1.20655729e-09] [ 1.09608819e-09 3.31880556e-09 1.20655729e-09] [ 2.32612583e-09 -2.60864300e-09 1.20655729e-09] [-4.27927901e-09 3.09453646e-26 3.88606048e-09] [ 2.13963950e-09 -3.70596433e-09 3.88606048e-09] [ 2.13963950e-09 3.70596433e-09 3.88606048e-09] [ 4.27927901e-09 -3.09456236e-26 3.88606048e-09] [-2.13963950e-09 3.70596433e-09 3.88606048e-09] [-2.13963950e-09 -3.70596433e-09 3.88606048e-09] [ 1.56457742e-09 -1.13059592e-26 -1.00614575e-09] [-7.82288710e-10 1.35496379e-09 -1.00614575e-09] [-7.82288710e-10 -1.35496379e-09 -1.00614575e-09] [-1.56457742e-09 1.13142480e-26 -1.00614575e-09] [ 7.82288710e-10 -1.35496379e-09 -1.00614575e-09] [ 7.82288710e-10 1.35496379e-09 -1.00614575e-09]] stress = [ 5.43685642e-11 5.43685642e-11 1.06147681e-11 3.64873549e-32 1.26395905e-32 -4.07591390e-27] energy per atom = -3.4815643003992296 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0