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 11:25:00 -118.358660 2.6686 BFGS: 1 11:25:00 -119.242171 2.3352 BFGS: 2 11:25:00 -119.883167 1.9288 BFGS: 3 11:25:00 -120.116623 1.8214 BFGS: 4 11:25:00 -120.386450 1.7230 BFGS: 5 11:25:00 -120.654837 1.6300 BFGS: 6 11:25:01 -120.915609 1.5410 BFGS: 7 11:25:02 -121.168295 1.4516 BFGS: 8 11:25:02 -121.409692 1.3631 BFGS: 9 11:25:03 -121.639311 1.2742 BFGS: 10 11:25:03 -121.855257 1.1861 BFGS: 11 11:25:04 -122.057071 1.0986 BFGS: 12 11:25:04 -122.243879 1.0123 BFGS: 13 11:25:04 -122.415537 0.9276 BFGS: 14 11:25:05 -122.571970 0.8447 BFGS: 15 11:25:06 -122.713408 0.7634 BFGS: 16 11:25:06 -122.840173 0.6835 BFGS: 17 11:25:07 -122.952623 0.6050 BFGS: 18 11:25:07 -123.051631 0.5342 BFGS: 19 11:25:08 -123.138110 0.4651 BFGS: 20 11:25:09 -123.212999 0.3984 BFGS: 21 11:25:09 -123.277053 0.3352 BFGS: 22 11:25:10 -123.331183 0.2762 BFGS: 23 11:25:10 -123.376523 0.2228 BFGS: 24 11:25:11 -123.414451 0.1763 BFGS: 25 11:25:11 -123.446556 0.1768 BFGS: 26 11:25:12 -123.474533 0.1861 BFGS: 27 11:25:12 -123.500022 0.1943 BFGS: 28 11:25:13 -123.524403 0.2017 BFGS: 29 11:25:13 -123.548726 0.2088 BFGS: 30 11:25:14 -123.573643 0.2140 BFGS: 31 11:25:14 -123.600134 0.2126 BFGS: 32 11:25:15 -123.628631 0.2046 BFGS: 33 11:25:15 -123.658831 0.1870 BFGS: 34 11:25:16 -123.690230 0.1621 BFGS: 35 11:25:16 -123.722377 0.1579 BFGS: 36 11:25:17 -123.755191 0.1727 BFGS: 37 11:25:18 -123.788837 0.1840 BFGS: 38 11:25:18 -123.823410 0.1933 BFGS: 39 11:25:19 -123.858898 0.2011 BFGS: 40 11:25:19 -123.895256 0.2078 BFGS: 41 11:25:20 -123.932429 0.2134 BFGS: 42 11:25:20 -123.970353 0.2182 BFGS: 43 11:25:20 -124.008958 0.2222 BFGS: 44 11:25:21 -124.048177 0.2255 BFGS: 45 11:25:22 -124.088002 0.2282 BFGS: 46 11:25:22 -124.128238 0.2304 BFGS: 47 11:25:22 -124.168979 0.2321 BFGS: 48 11:25:23 -124.209963 0.2333 BFGS: 49 11:25:23 -124.251230 0.2344 BFGS: 50 11:25:23 -124.292721 0.2346 BFGS: 51 11:25:24 -124.334376 0.2353 BFGS: 52 11:25:24 -124.376147 0.2343 BFGS: 53 11:25:25 -124.417971 0.2360 BFGS: 54 11:25:25 -124.459774 0.2372 BFGS: 55 11:25:26 -124.501512 0.2382 BFGS: 56 11:25:26 -124.543144 0.2390 BFGS: 57 11:25:27 -124.584633 0.2394 BFGS: 58 11:25:27 -124.625945 0.2396 BFGS: 59 11:25:28 -124.667049 0.2395 BFGS: 60 11:25:28 -124.707916 0.2393 BFGS: 61 11:25:29 -124.748518 0.2386 BFGS: 62 11:25:29 -124.788831 0.2379 BFGS: 63 11:25:29 -124.828831 0.2368 BFGS: 64 11:25:30 -124.868935 0.2358 BFGS: 65 11:25:30 -124.908212 0.2341 BFGS: 66 11:25:30 -124.947113 0.2330 BFGS: 67 11:25:31 -124.985619 0.2306 BFGS: 68 11:25:31 -125.023205 0.2298 BFGS: 69 11:25:31 -125.060908 0.2264 BFGS: 70 11:25:31 -125.098167 0.2258 BFGS: 71 11:25:32 -125.135252 0.2221 BFGS: 72 11:25:32 -125.171932 0.2207 BFGS: 73 11:25:32 -125.207717 0.2175 BFGS: 74 11:25:32 -125.242996 0.2153 BFGS: 75 11:25:33 -125.275803 0.2129 BFGS: 76 11:25:33 -125.310139 0.2105 BFGS: 77 11:25:33 -125.343926 0.2075 BFGS: 78 11:25:33 -125.377152 0.2047 BFGS: 79 11:25:33 -125.409806 0.2015 BFGS: 80 11:25:34 -125.441879 0.2016 BFGS: 81 11:25:34 -125.473358 0.2031 BFGS: 82 11:25:34 -125.504235 0.2036 BFGS: 83 11:25:35 -125.534500 0.2043 BFGS: 84 11:25:35 -125.564144 0.2044 BFGS: 85 11:25:35 -125.593160 0.2046 BFGS: 86 11:25:35 -125.621538 0.2042 BFGS: 87 11:25:35 -125.649273 0.2038 BFGS: 88 11:25:36 -125.676356 0.2031 BFGS: 89 11:25:36 -125.702781 0.2022 BFGS: 90 11:25:36 -125.728543 0.2010 BFGS: 91 11:25:36 -125.753633 0.1997 BFGS: 92 11:25:36 -125.778048 0.1981 BFGS: 93 11:25:37 -125.801783 0.1963 BFGS: 94 11:25:37 -125.824842 0.1943 BFGS: 95 11:25:37 -125.847199 0.1920 BFGS: 96 11:25:37 -125.868862 0.1896 BFGS: 97 11:25:37 -125.889826 0.1868 BFGS: 98 11:25:37 -125.910091 0.1839 BFGS: 99 11:25:37 -125.929657 0.1807 BFGS: 100 11:25:38 -125.948521 0.1773 BFGS: 101 11:25:38 -125.966682 0.1737 BFGS: 102 11:25:38 -125.984138 0.1698 BFGS: 103 11:25:38 -126.000889 0.1658 BFGS: 104 11:25:38 -126.016934 0.1616 BFGS: 105 11:25:38 -126.032273 0.1571 BFGS: 106 11:25:39 -126.046907 0.1524 BFGS: 107 11:25:39 -126.060841 0.1476 BFGS: 108 11:25:39 -126.074065 0.1425 BFGS: 109 11:25:39 -126.086587 0.1372 BFGS: 110 11:25:39 -126.098406 0.1318 BFGS: 111 11:25:39 -126.109530 0.1261 BFGS: 112 11:25:39 -126.119967 0.1203 BFGS: 113 11:25:39 -126.129717 0.1143 BFGS: 114 11:25:39 -126.138785 0.1082 BFGS: 115 11:25:40 -126.147173 0.1020 BFGS: 116 11:25:40 -126.154894 0.0956 BFGS: 117 11:25:40 -126.161958 0.0891 BFGS: 118 11:25:40 -126.168371 0.0826 BFGS: 119 11:25:40 -126.174141 0.0760 BFGS: 120 11:25:40 -126.179278 0.0695 BFGS: 121 11:25:40 -126.183791 0.0629 BFGS: 122 11:25:40 -126.187692 0.0565 BFGS: 123 11:25:41 -126.190993 0.0503 BFGS: 124 11:25:41 -126.193709 0.0446 BFGS: 125 11:25:41 -126.195858 0.0395 BFGS: 126 11:25:41 -126.197462 0.0359 BFGS: 127 11:25:41 -126.198555 0.0341 BFGS: 128 11:25:41 -126.199193 0.0352 BFGS: 129 11:25:41 -126.199515 0.0382 BFGS: 130 11:25:41 -126.199843 0.0422 BFGS: 131 11:25:41 -126.201108 0.0554 BFGS: 132 11:25:42 -126.203099 0.0866 BFGS: 133 11:25:42 -126.205343 0.1106 BFGS: 134 11:25:42 -126.207020 0.0790 BFGS: 135 11:25:42 -126.207967 0.0488 BFGS: 136 11:25:42 -126.208496 0.0442 BFGS: 137 11:25:42 -126.210976 0.0651 BFGS: 138 11:25:42 -126.215873 0.1018 BFGS: 139 11:25:42 -126.223897 0.2009 BFGS: 140 11:25:43 -126.227897 0.2437 BFGS: 141 11:25:43 -126.230735 0.2233 BFGS: 142 11:25:43 -126.233050 0.2057 BFGS: 143 11:25:43 -126.235057 0.1729 BFGS: 144 11:25:43 -126.236739 0.1626 BFGS: 145 11:25:43 -126.238246 0.0876 BFGS: 146 11:25:43 -126.239394 0.1493 BFGS: 147 11:25:43 -126.240545 0.1142 BFGS: 148 11:25:43 -126.241685 0.1061 BFGS: 149 11:25:44 -126.243040 0.0750 BFGS: 150 11:25:44 -126.244616 0.0652 BFGS: 151 11:25:44 -126.246688 0.0914 BFGS: 152 11:25:44 -126.247932 0.0882 BFGS: 153 11:25:44 -126.249803 0.1576 BFGS: 154 11:25:44 -126.250466 0.1147 BFGS: 155 11:25:44 -126.253013 0.0590 BFGS: 156 11:25:44 -126.259245 0.0524 BFGS: 157 11:25:44 -126.271319 0.1405 BFGS: 158 11:25:44 -126.276250 0.2162 BFGS: 159 11:25:44 -126.279561 0.2305 BFGS: 160 11:25:44 -126.282509 0.2245 BFGS: 161 11:25:45 -126.285254 0.2119 BFGS: 162 11:25:45 -126.287783 0.1958 BFGS: 163 11:25:45 -126.290106 0.1784 BFGS: 164 11:25:45 -126.292223 0.1603 BFGS: 165 11:25:45 -126.294151 0.1422 BFGS: 166 11:25:45 -126.295904 0.1240 BFGS: 167 11:25:45 -126.297513 0.1066 BFGS: 168 11:25:45 -126.298999 0.0886 BFGS: 169 11:25:45 -126.300419 0.0736 BFGS: 170 11:25:45 -126.301781 0.0536 BFGS: 171 11:25:45 -126.303242 0.0543 BFGS: 172 11:25:45 -126.304516 0.0515 BFGS: 173 11:25:45 -126.306041 0.0530 BFGS: 174 11:25:46 -126.307562 0.0547 BFGS: 175 11:25:46 -126.309518 0.0615 BFGS: 176 11:25:46 -126.311852 0.0616 BFGS: 177 11:25:46 -126.314771 0.0704 BFGS: 178 11:25:46 -126.318133 0.0672 BFGS: 179 11:25:46 -126.322360 0.0792 BFGS: 180 11:25:46 -126.326818 0.1051 BFGS: 181 11:25:46 -126.332334 0.0803 BFGS: 182 11:25:46 -126.338800 0.1165 BFGS: 183 11:25:46 -126.344997 0.0702 BFGS: 184 11:25:46 -126.347357 0.3970 BFGS: 185 11:25:46 -126.349666 0.2436 BFGS: 186 11:25:47 -126.352017 0.1633 BFGS: 187 11:25:47 -126.354310 0.1145 BFGS: 188 11:25:47 -126.356929 0.0640 BFGS: 189 11:25:47 -126.360159 0.0965 BFGS: 190 11:25:47 -126.363010 0.1841 BFGS: 191 11:25:47 -126.365184 0.1514 BFGS: 192 11:25:47 -126.366708 0.1261 BFGS: 193 11:25:47 -126.367962 0.0891 BFGS: 194 11:25:47 -126.368909 0.0643 BFGS: 195 11:25:47 -126.369297 0.0124 BFGS: 196 11:25:47 -126.369361 0.0428 BFGS: 197 11:25:48 -126.369490 0.0240 BFGS: 198 11:25:48 -126.369577 0.0133 BFGS: 199 11:25:48 -126.369662 0.0141 BFGS: 200 11:25:48 -126.369828 0.0263 BFGS: 201 11:25:48 -126.369987 0.0402 BFGS: 202 11:25:48 -126.370100 0.0403 BFGS: 203 11:25:48 -126.370159 0.0287 BFGS: 204 11:25:48 -126.370204 0.0133 BFGS: 205 11:25:48 -126.370238 0.0061 BFGS: 206 11:25:48 -126.370262 0.0044 BFGS: 207 11:25:48 -126.370274 0.0022 BFGS: 208 11:25:49 -126.370276 0.0023 BFGS: 209 11:25:49 -126.370278 0.0025 BFGS: 210 11:25:49 -126.370281 0.0027 BFGS: 211 11:25:49 -126.370288 0.0052 BFGS: 212 11:25:49 -126.370301 0.0095 BFGS: 213 11:25:49 -126.370328 0.0164 BFGS: 214 11:25:49 -126.370385 0.0273 BFGS: 215 11:25:49 -126.370512 0.0443 BFGS: 216 11:25:49 -126.370657 0.0557 BFGS: 217 11:25:50 -126.370800 0.0625 BFGS: 218 11:25:50 -126.370944 0.0667 BFGS: 219 11:25:50 -126.371091 0.0694 BFGS: 220 11:25:50 -126.371238 0.0710 BFGS: 221 11:25:50 -126.371385 0.0717 BFGS: 222 11:25:50 -126.371532 0.0719 BFGS: 223 11:25:50 -126.371678 0.0715 BFGS: 224 11:25:50 -126.371821 0.0707 BFGS: 225 11:25:50 -126.371962 0.0696 BFGS: 226 11:25:50 -126.372100 0.0682 BFGS: 227 11:25:50 -126.372235 0.0666 BFGS: 228 11:25:51 -126.372366 0.0648 BFGS: 229 11:25:51 -126.372492 0.0629 BFGS: 230 11:25:51 -126.372615 0.0609 BFGS: 231 11:25:51 -126.372732 0.0587 BFGS: 232 11:25:51 -126.372846 0.0565 BFGS: 233 11:25:51 -126.372954 0.0542 BFGS: 234 11:25:51 -126.373057 0.0518 BFGS: 235 11:25:51 -126.373156 0.0495 BFGS: 236 11:25:52 -126.373249 0.0471 BFGS: 237 11:25:52 -126.373337 0.0446 BFGS: 238 11:25:52 -126.373421 0.0422 BFGS: 239 11:25:52 -126.373499 0.0398 BFGS: 240 11:25:52 -126.373573 0.0374 BFGS: 241 11:25:52 -126.373641 0.0350 BFGS: 242 11:25:52 -126.373705 0.0326 BFGS: 243 11:25:52 -126.373764 0.0303 BFGS: 244 11:25:53 -126.373818 0.0279 BFGS: 245 11:25:53 -126.373867 0.0256 BFGS: 246 11:25:53 -126.373912 0.0233 BFGS: 247 11:25:53 -126.373952 0.0210 BFGS: 248 11:25:53 -126.373988 0.0187 BFGS: 249 11:25:53 -126.374020 0.0165 BFGS: 250 11:25:53 -126.374046 0.0142 BFGS: 251 11:25:53 -126.374069 0.0120 BFGS: 252 11:25:54 -126.374088 0.0097 BFGS: 253 11:25:54 -126.374102 0.0074 BFGS: 254 11:25:54 -126.374112 0.0051 BFGS: 255 11:25:54 -126.374118 0.0027 BFGS: 256 11:25:54 -126.374120 0.0003 BFGS: 257 11:25:54 -126.374120 0.0001 BFGS: 258 11:25:54 -126.374120 0.0001 BFGS: 259 11:25:54 -126.374120 0.0001 BFGS: 260 11:25:55 -126.374120 0.0000 BFGS: 261 11:25:55 -126.374120 0.0000 BFGS: 262 11:25:55 -126.374120 0.0000 BFGS: 263 11:25:55 -126.374120 0.0000 BFGS: 264 11:25:55 -126.374120 0.0000 BFGS: 265 11:25:55 -126.374120 0.0000 BFGS: 266 11:25:55 -126.374120 0.0000 BFGS: 267 11:25:55 -126.374120 0.0000 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