element(s): ['H', 'O'] AFLOW prototype label: A2B_oI48_72_cdefg_k Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0072', '0.5810021', '0.96168448', '0.88169955', '0.72484529', '0.37914289', '0.28069572', '0.83572883'] model name: Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.25 0.25 0.25 ] [0. 0.88169955 0.25 ] [0.27515471 0. 0.25 ] [0.71930428 0.37914289 0.83572883]] spacegroup = 72 cell = [[4.6522, 0, 0], [0, 8.0072, 0], [0, 0, 7.7004]] ========================================= Step Time Energy fmax BFGS: 0 14:22:08 -136.122808 1.909118 BFGS: 1 14:22:08 -137.000923 1.679904 BFGS: 2 14:22:08 -137.704369 1.349068 BFGS: 3 14:22:09 -138.153902 0.967628 BFGS: 4 14:22:09 -138.533179 1.336209 BFGS: 5 14:22:09 -138.800790 1.582040 BFGS: 6 14:22:09 -139.190708 0.577143 BFGS: 7 14:22:10 -139.230191 0.595588 BFGS: 8 14:22:10 -139.272396 0.620526 BFGS: 9 14:22:10 -139.286224 0.622141 BFGS: 10 14:22:11 -139.327801 0.621346 BFGS: 11 14:22:11 -139.363790 0.621040 BFGS: 12 14:22:12 -139.405577 0.615414 BFGS: 13 14:22:12 -139.447337 0.609280 BFGS: 14 14:22:12 -139.489121 0.602452 BFGS: 15 14:22:13 -139.530761 0.595038 BFGS: 16 14:22:13 -139.572110 0.587138 BFGS: 17 14:22:13 -139.613045 0.578829 BFGS: 18 14:22:14 -139.653457 0.570169 BFGS: 19 14:22:14 -139.693256 0.561198 BFGS: 20 14:22:15 -139.732360 0.551928 BFGS: 21 14:22:15 -139.770460 0.537218 BFGS: 22 14:22:15 -139.807432 0.526920 BFGS: 23 14:22:16 -139.844618 0.512575 BFGS: 24 14:22:16 -139.880055 0.500380 BFGS: 25 14:22:17 -139.914321 0.489253 BFGS: 26 14:22:17 -139.947580 0.478743 BFGS: 27 14:22:17 -139.979900 0.468482 BFGS: 28 14:22:18 -140.010961 0.451425 BFGS: 29 14:22:18 -140.041553 0.440921 BFGS: 30 14:22:19 -140.071508 0.431183 BFGS: 31 14:22:19 -140.100611 0.421877 BFGS: 32 14:22:20 -140.128805 0.412905 BFGS: 33 14:22:21 -140.156108 0.404237 BFGS: 34 14:22:21 -140.182563 0.395858 BFGS: 35 14:22:22 -140.208217 0.387757 BFGS: 36 14:22:22 -140.232892 0.373504 BFGS: 37 14:22:23 -140.256728 0.366545 BFGS: 38 14:22:23 -140.279923 0.359720 BFGS: 39 14:22:24 -140.302474 0.353036 BFGS: 40 14:22:24 -140.324394 0.346501 BFGS: 41 14:22:25 -140.345702 0.340124 BFGS: 42 14:22:26 -140.366412 0.333911 BFGS: 43 14:22:26 -140.386543 0.327863 BFGS: 44 14:22:27 -140.406110 0.321982 BFGS: 45 14:22:27 -140.425126 0.316269 BFGS: 46 14:22:27 -140.443607 0.310723 BFGS: 47 14:22:28 -140.461565 0.305345 BFGS: 48 14:22:28 -140.479013 0.300132 BFGS: 49 14:22:29 -140.495963 0.295085 BFGS: 50 14:22:29 -140.512429 0.290200 BFGS: 51 14:22:30 -140.528474 0.285480 BFGS: 52 14:22:30 -140.546054 0.285988 BFGS: 53 14:22:31 -140.562553 0.283610 BFGS: 54 14:22:31 -140.578407 0.280194 BFGS: 55 14:22:31 -140.593712 0.276352 BFGS: 56 14:22:32 -140.608511 0.272350 BFGS: 57 14:22:32 -140.622837 0.268319 BFGS: 58 14:22:33 -140.636715 0.264329 BFGS: 59 14:22:33 -140.650166 0.260421 BFGS: 60 14:22:34 -140.663211 0.256621 BFGS: 61 14:22:34 -140.675864 0.252947 BFGS: 62 14:22:35 -140.688143 0.249411 BFGS: 63 14:22:35 -140.700061 0.246020 BFGS: 64 14:22:36 -140.711585 0.238854 BFGS: 65 14:22:36 -140.722236 0.235413 BFGS: 66 14:22:37 -140.732646 0.232211 BFGS: 67 14:22:38 -140.742799 0.229215 BFGS: 68 14:22:38 -140.752692 0.226416 BFGS: 69 14:22:39 -140.762332 0.223806 BFGS: 70 14:22:39 -140.771729 0.221370 BFGS: 71 14:22:40 -140.780893 0.219083 BFGS: 72 14:22:40 -140.789562 0.216869 BFGS: 73 14:22:41 -140.797574 0.205866 BFGS: 74 14:22:41 -140.805884 0.203353 BFGS: 75 14:22:42 -140.813549 0.201469 BFGS: 76 14:22:42 -140.821019 0.199928 BFGS: 77 14:22:42 -140.828316 0.198669 BFGS: 78 14:22:43 -140.835448 0.197589 BFGS: 79 14:22:44 -140.789222 0.206043 BFGS: 80 14:22:44 -140.797622 0.208044 BFGS: 81 14:22:45 -140.805786 0.209231 BFGS: 82 14:22:45 -140.813766 0.209889 BFGS: 83 14:22:45 -140.821582 0.210242 BFGS: 84 14:22:46 -140.829244 0.210407 BFGS: 85 14:22:46 -140.836756 0.210457 BFGS: 86 14:22:46 -140.844123 0.210446 BFGS: 87 14:22:47 -140.851347 0.210393 BFGS: 88 14:22:47 -140.858434 0.210342 BFGS: 89 14:22:48 -140.865385 0.210237 BFGS: 90 14:22:48 -140.872207 0.210248 BFGS: 91 14:22:49 -140.878873 0.209708 BFGS: 92 14:22:49 -140.885449 0.210188 BFGS: 93 14:22:50 -140.891874 0.210140 BFGS: 94 14:22:50 -140.898182 0.210062 BFGS: 95 14:22:50 -140.904376 0.209949 BFGS: 96 14:22:51 -140.910650 0.212886 BFGS: 97 14:22:52 -140.916617 0.222345 BFGS: 98 14:22:52 -140.922483 0.216804 BFGS: 99 14:22:53 -140.931247 0.240564 BFGS: 100 14:22:53 -140.936869 0.224826 BFGS: 101 14:22:53 -140.942389 0.232664 BFGS: 102 14:22:54 -140.947814 0.250259 BFGS: 103 14:22:54 -140.953158 0.237170 BFGS: 104 14:22:54 -140.958411 0.257333 BFGS: 105 14:22:55 -140.963587 0.245726 BFGS: 106 14:22:55 -140.968677 0.264312 BFGS: 107 14:22:55 -140.973700 0.267813 BFGS: 108 14:22:56 -140.978651 0.271252 BFGS: 109 14:22:56 -140.983534 0.274639 BFGS: 110 14:22:57 -140.990511 0.279655 BFGS: 111 14:22:57 -140.995248 0.282357 BFGS: 112 14:22:58 -140.999923 0.285315 BFGS: 113 14:22:59 -141.004541 0.288382 BFGS: 114 14:22:59 -141.009103 0.291479 BFGS: 115 14:23:00 -141.013616 0.294593 BFGS: 116 14:23:00 -141.018081 0.297723 BFGS: 117 14:23:01 -141.022501 0.300746 BFGS: 118 14:23:01 -141.026880 0.303719 BFGS: 119 14:23:02 -141.031327 0.306769 BFGS: 120 14:23:03 -141.040966 0.313881 BFGS: 121 14:23:03 -141.045201 0.315226 BFGS: 122 14:23:03 -141.049396 0.317222 BFGS: 123 14:23:04 -141.053559 0.319548 BFGS: 124 14:23:05 -141.057698 0.322039 BFGS: 125 14:23:05 -141.061816 0.324607 BFGS: 126 14:23:06 -141.065915 0.327204 BFGS: 127 14:23:06 -141.069997 0.329802 BFGS: 128 14:23:06 -141.074066 0.332388 BFGS: 129 14:23:07 -141.078122 0.334953 BFGS: 130 14:23:07 -141.082169 0.337492 BFGS: 131 14:23:08 -141.086208 0.340003 BFGS: 132 14:23:08 -141.094030 0.345838 BFGS: 133 14:23:09 -141.098054 0.347226 BFGS: 134 14:23:09 -141.102070 0.349004 BFGS: 135 14:23:10 -141.106085 0.350997 BFGS: 136 14:23:10 -141.110103 0.353106 BFGS: 137 14:23:11 -141.114125 0.355272 BFGS: 138 14:23:11 -141.118155 0.357462 BFGS: 139 14:23:12 -141.122194 0.359655 BFGS: 140 14:23:12 -141.126244 0.361839 BFGS: 141 14:23:13 -141.130306 0.364006 BFGS: 142 14:23:13 -141.134383 0.366152 BFGS: 143 14:23:14 -141.138476 0.368274 BFGS: 144 14:23:15 -141.142586 0.370371 BFGS: 145 14:23:15 -141.146716 0.372442 BFGS: 146 14:23:16 -141.150866 0.374486 BFGS: 147 14:23:16 -141.155039 0.376504 BFGS: 148 14:23:17 -141.159236 0.378494 BFGS: 149 14:23:18 -141.163458 0.380459 BFGS: 150 14:23:18 -141.167706 0.382396 BFGS: 151 14:23:19 -141.171983 0.384308 BFGS: 152 14:23:19 -141.176290 0.386193 BFGS: 153 14:23:20 -141.180747 0.388137 BFGS: 154 14:23:21 -141.185125 0.389951 BFGS: 155 14:23:21 -141.189536 0.391750 BFGS: 156 14:23:22 -141.193982 0.393529 BFGS: 157 14:23:23 -141.198465 0.395284 BFGS: 158 14:23:23 -141.202985 0.397017 BFGS: 159 14:23:24 -141.207544 0.398728 BFGS: 160 14:23:24 -141.212143 0.400424 BFGS: 161 14:23:25 -141.216787 0.402073 BFGS: 162 14:23:26 -141.221476 0.403686 BFGS: 163 14:23:26 -141.226207 0.405279 BFGS: 164 14:23:27 -141.230980 0.406849 BFGS: 165 14:23:27 -141.235797 0.408397 BFGS: 166 14:23:28 -141.240658 0.409921 BFGS: 167 14:23:28 -141.245565 0.411423 BFGS: 168 14:23:29 -141.250519 0.412903 BFGS: 169 14:23:29 -141.255520 0.414361 BFGS: 170 14:23:30 -141.260569 0.415796 BFGS: 171 14:23:31 -141.265668 0.417211 BFGS: 172 14:23:31 -141.270817 0.418604 BFGS: 173 14:23:32 -141.276017 0.419975 BFGS: 174 14:23:32 -141.281269 0.421326 BFGS: 175 14:23:34 -141.286573 0.422656 BFGS: 176 14:23:34 -141.291931 0.423965 BFGS: 177 14:23:34 -141.297343 0.425253 BFGS: 178 14:23:35 -141.302809 0.426521 BFGS: 179 14:23:36 -141.308331 0.427768 BFGS: 180 14:23:37 -141.313909 0.428995 BFGS: 181 14:23:37 -141.319544 0.430202 BFGS: 182 14:23:37 -141.325236 0.431388 BFGS: 183 14:23:38 -141.330987 0.432554 BFGS: 184 14:23:39 -141.336796 0.433700 BFGS: 185 14:23:39 -141.342664 0.434826 BFGS: 186 14:23:40 -141.348593 0.435932 BFGS: 187 14:23:40 -141.354581 0.437018 BFGS: 188 14:23:41 -141.360631 0.438084 BFGS: 189 14:23:42 -141.366741 0.439131 BFGS: 190 14:23:42 -141.372914 0.440158 BFGS: 191 14:23:43 -141.379149 0.441165 BFGS: 192 14:23:43 -141.385447 0.442152 BFGS: 193 14:23:44 -141.391807 0.443120 BFGS: 194 14:23:44 -141.398232 0.444068 BFGS: 195 14:23:45 -141.404721 0.444997 BFGS: 196 14:23:45 -141.411273 0.445906 BFGS: 197 14:23:46 -141.417891 0.446796 BFGS: 198 14:23:46 -141.425261 0.443694 BFGS: 199 14:23:47 -141.434082 0.444340 BFGS: 200 14:23:48 -141.442967 0.444823 BFGS: 201 14:23:48 -141.451900 0.445282 BFGS: 202 14:23:49 -141.460867 0.445757 BFGS: 203 14:23:50 -141.469860 0.446261 BFGS: 204 14:23:50 -141.478875 0.446791 BFGS: 205 14:23:51 -141.487908 0.447341 BFGS: 206 14:23:51 -141.496957 0.447903 BFGS: 207 14:23:51 -141.506021 0.448471 BFGS: 208 14:23:52 -141.515100 0.449039 BFGS: 209 14:23:53 -141.524194 0.449602 BFGS: 210 14:23:53 -141.533302 0.450158 BFGS: 211 14:23:54 -141.542424 0.450704 BFGS: 212 14:23:55 -141.551561 0.451239 BFGS: 213 14:23:55 -141.560712 0.451760 BFGS: 214 14:23:56 -141.569878 0.452268 BFGS: 215 14:23:56 -141.579058 0.452762 BFGS: 216 14:23:57 -141.588254 0.453241 BFGS: 217 14:23:58 -141.597464 0.453705 BFGS: 218 14:23:58 -141.606690 0.454154 BFGS: 219 14:23:59 -141.615931 0.454588 BFGS: 220 14:23:59 -141.625187 0.455006 BFGS: 221 14:23:59 -141.634459 0.455409 BFGS: 222 14:24:00 -141.643746 0.455796 BFGS: 223 14:24:00 -141.653049 0.456167 BFGS: 224 14:24:01 -141.662367 0.456522 BFGS: 225 14:24:02 -141.671701 0.456862 BFGS: 226 14:24:02 -141.681051 0.457185 BFGS: 227 14:24:03 -141.690417 0.457493 BFGS: 228 14:24:03 -141.699798 0.457785 BFGS: 229 14:24:04 -141.709195 0.458060 BFGS: 230 14:24:04 -141.718608 0.458320 BFGS: 231 14:24:05 -141.728036 0.458563 BFGS: 232 14:24:06 -141.737480 0.458790 BFGS: 233 14:24:06 -141.746940 0.459000 BFGS: 234 14:24:07 -141.756396 0.459196 BFGS: 235 14:24:07 -141.765894 0.459660 BFGS: 236 14:24:08 -141.775411 0.460000 BFGS: 237 14:24:09 -141.784947 0.460253 BFGS: 238 14:24:09 -141.794501 0.460444 BFGS: 239 14:24:10 -141.804072 0.460590 BFGS: 240 14:24:10 -141.813659 0.460699 BFGS: 241 14:24:11 -141.823262 0.460779 BFGS: 242 14:24:11 -141.832881 0.460835 BFGS: 243 14:24:12 -141.842516 0.460869 BFGS: 244 14:24:13 -141.852166 0.460884 BFGS: 245 14:24:14 -141.861830 0.460880 BFGS: 246 14:24:15 -141.871510 0.460858 BFGS: 247 14:24:15 -141.881204 0.460818 BFGS: 248 14:24:16 -141.890912 0.460761 BFGS: 249 14:24:17 -141.900633 0.460687 BFGS: 250 14:24:17 -141.910422 0.460770 BFGS: 251 14:24:18 -141.920174 0.460619 BFGS: 252 14:24:18 -141.929938 0.460464 BFGS: 253 14:24:19 -141.939716 0.460301 BFGS: 254 14:24:19 -141.949506 0.460128 BFGS: 255 14:24:20 -141.959309 0.459941 BFGS: 256 14:24:21 -141.969124 0.459740 BFGS: 257 14:24:21 -141.978950 0.459524 BFGS: 258 14:24:22 -141.988787 0.459291 BFGS: 259 14:24:22 -141.998636 0.459042 BFGS: 260 14:24:23 -142.008496 0.458777 BFGS: 261 14:24:23 -142.018366 0.458493 BFGS: 262 14:24:24 -142.028246 0.458193 BFGS: 263 14:24:24 -142.038136 0.457875 BFGS: 264 14:24:24 -142.048036 0.457539 BFGS: 265 14:24:25 -142.057944 0.457185 BFGS: 266 14:24:25 -142.067853 0.464016 BFGS: 267 14:24:26 -142.077965 0.455936 BFGS: 268 14:24:27 -142.087927 0.462690 BFGS: 269 14:24:27 -142.098015 0.454761 BFGS: 270 14:24:28 -142.107946 0.461329 BFGS: 271 14:24:28 -142.118024 0.453492 BFGS: 272 14:24:29 -142.128026 0.460255 BFGS: 273 14:24:30 -142.138093 0.452430 BFGS: 274 14:24:30 -142.148101 0.451951 BFGS: 275 14:24:31 -142.158105 0.458678 BFGS: 276 14:24:31 -142.168156 0.450835 BFGS: 277 14:24:32 -142.178157 0.450317 BFGS: 278 14:24:32 -142.188151 0.449785 BFGS: 279 14:24:33 -142.198138 0.449239 BFGS: 280 14:24:34 -142.208117 0.448680 BFGS: 281 14:24:34 -142.218087 0.448107 BFGS: 282 14:24:35 -142.228048 0.447522 BFGS: 283 14:24:35 -142.237998 0.446924 BFGS: 284 14:24:35 -142.247936 0.446314 BFGS: 285 14:24:36 -142.257862 0.445691 BFGS: 286 14:24:36 -142.267775 0.445055 BFGS: 287 14:24:37 -142.277674 0.444407 BFGS: 288 14:24:37 -142.287558 0.443747 BFGS: 289 14:24:37 -142.297426 0.443073 BFGS: 290 14:24:38 -142.307278 0.442386 BFGS: 291 14:24:39 -142.317113 0.441687 BFGS: 292 14:24:39 -142.326930 0.440974 BFGS: 293 14:24:40 -142.336729 0.440247 BFGS: 294 14:24:40 -142.346508 0.439507 BFGS: 295 14:24:40 -142.356268 0.438753 BFGS: 296 14:24:41 -142.366006 0.437985 BFGS: 297 14:24:41 -142.375724 0.437202 BFGS: 298 14:24:42 -142.385420 0.436406 BFGS: 299 14:24:42 -142.395094 0.435594 BFGS: 300 14:24:42 -142.404744 0.434768 BFGS: 301 14:24:43 -142.414372 0.433927 BFGS: 302 14:24:43 -142.423975 0.433071 BFGS: 303 14:24:44 -142.433553 0.432198 BFGS: 304 14:24:44 -142.443107 0.431310 BFGS: 305 14:24:45 -142.452635 0.430408 BFGS: 306 14:24:45 -142.462136 0.429489 BFGS: 307 14:24:46 -142.471612 0.428553 BFGS: 308 14:24:46 -142.481060 0.427601 BFGS: 309 14:24:46 -142.490481 0.426633 BFGS: 310 14:24:47 -142.499875 0.425647 BFGS: 311 14:24:47 -142.509240 0.424644 BFGS: 312 14:24:48 -142.518576 0.423624 BFGS: 313 14:24:48 -142.527884 0.422585 BFGS: 314 14:24:49 -142.537162 0.421529 BFGS: 315 14:24:49 -142.546410 0.420454 BFGS: 316 14:24:49 -142.555629 0.419361 BFGS: 317 14:24:50 -142.564817 0.418249 BFGS: 318 14:24:50 -142.573975 0.417117 BFGS: 319 14:24:50 -142.583101 0.415966 BFGS: 320 14:24:51 -142.592197 0.414841 BFGS: 321 14:24:51 -142.601261 0.420296 BFGS: 322 14:24:52 -142.610293 0.425794 BFGS: 323 14:24:52 -142.619294 0.431336 BFGS: 324 14:24:53 -142.628262 0.436920 BFGS: 325 14:24:54 -142.637199 0.442547 BFGS: 326 14:24:54 -142.646103 0.448215 BFGS: 327 14:24:55 -142.654974 0.453924 BFGS: 328 14:24:55 -142.663812 0.459674 BFGS: 329 14:24:56 -142.672618 0.465463 BFGS: 330 14:24:56 -142.681391 0.471291 BFGS: 331 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14:25:09 -142.898141 0.632330 BFGS: 357 14:25:09 -142.906067 0.638666 BFGS: 358 14:25:10 -142.913966 0.644992 BFGS: 359 14:25:10 -142.921839 0.651302 BFGS: 360 14:25:11 -142.929685 0.657596 BFGS: 361 14:25:11 -142.937506 0.663868 BFGS: 362 14:25:12 -142.945303 0.670117 BFGS: 363 14:25:12 -142.953075 0.676339 BFGS: 364 14:25:13 -142.960823 0.682531 BFGS: 365 14:25:13 -142.968549 0.688689 BFGS: 366 14:25:13 -142.976253 0.694809 BFGS: 367 14:25:14 -142.983936 0.700889 BFGS: 368 14:25:15 -142.991597 0.706924 BFGS: 369 14:25:15 -142.999239 0.712911 BFGS: 370 14:25:15 -143.006863 0.718847 BFGS: 371 14:25:16 -143.014468 0.724726 BFGS: 372 14:25:16 -143.022055 0.730547 BFGS: 373 14:25:17 -143.029627 0.736304 BFGS: 374 14:25:17 -143.037183 0.741994 BFGS: 375 14:25:18 -143.044725 0.747614 BFGS: 376 14:25:18 -143.052254 0.753159 BFGS: 377 14:25:19 -143.059771 0.758625 BFGS: 378 14:25:20 -143.067277 0.764010 BFGS: 379 14:25:21 -143.074773 0.769308 BFGS: 380 14:25:21 -143.082261 0.774517 BFGS: 381 14:25:22 -143.089741 0.779633 BFGS: 382 14:25:23 -143.097217 0.784652 BFGS: 383 14:25:23 -143.104688 0.789571 BFGS: 384 14:25:24 -143.112157 0.794388 BFGS: 385 14:25:24 -143.119625 0.799098 BFGS: 386 14:25:25 -143.127095 0.803699 BFGS: 387 14:25:25 -143.134569 0.808188 BFGS: 388 14:25:26 -143.142047 0.812564 BFGS: 389 14:25:27 -143.149534 0.816823 BFGS: 390 14:25:27 -143.157032 0.820965 BFGS: 391 14:25:28 -143.164543 0.824988 BFGS: 392 14:25:28 -143.172071 0.828892 BFGS: 393 14:25:29 -143.179519 0.832624 BFGS: 394 14:25:30 -143.183241 0.840906 BFGS: 395 14:25:30 -143.190480 0.844133 BFGS: 396 14:25:31 -143.197644 0.847229 BFGS: 397 14:25:32 -143.204740 0.850191 BFGS: 398 14:25:32 -143.211775 0.853015 BFGS: 399 14:25:32 -143.218753 0.855705 BFGS: 400 14:25:33 -143.225681 0.858263 BFGS: 401 14:25:33 -143.232566 0.860695 BFGS: 402 14:25:34 -143.239414 0.863009 BFGS: 403 14:25:34 -143.246232 0.865213 BFGS: 404 14:25:35 -143.253028 0.867317 BFGS: 405 14:25:35 -143.259807 0.869332 BFGS: 406 14:25:36 -143.266578 0.871269 BFGS: 407 14:25:36 -143.273348 0.873142 BFGS: 408 14:25:37 -143.279253 0.876374 BFGS: 409 14:25:37 -143.282936 0.881813 BFGS: 410 14:25:38 -143.289744 0.883432 BFGS: 411 14:25:38 -143.296591 0.885072 BFGS: 412 14:25:39 -143.303484 0.886745 BFGS: 413 14:25:39 -143.310433 0.888457 BFGS: 414 14:25:39 -143.317447 0.890246 BFGS: 415 14:25:40 -143.324537 0.892120 BFGS: 416 14:25:41 -143.331713 0.894101 BFGS: 417 14:25:41 -143.338984 0.896208 BFGS: 418 14:25:42 -143.346362 0.898465 BFGS: 419 14:25:42 -143.353858 0.900895 BFGS: 420 14:25:43 -143.361483 0.903518 BFGS: 421 14:25:43 -143.361931 0.914948 BFGS: 422 14:25:44 -143.369907 0.917698 BFGS: 423 14:25:44 -143.378057 0.920774 BFGS: 424 14:25:45 -143.386393 0.924177 BFGS: 425 14:25:45 -143.394927 0.927914 BFGS: 426 14:25:46 -143.403667 0.931992 BFGS: 427 14:25:46 -143.412625 0.936416 BFGS: 428 14:25:47 -143.421811 0.941192 BFGS: 429 14:25:47 -143.431234 0.946321 BFGS: 430 14:25:48 -143.440903 0.951802 BFGS: 431 14:25:48 -143.450825 0.957629 BFGS: 432 14:25:49 -143.461009 0.963792 BFGS: 433 14:25:49 -143.471460 0.970277 BFGS: 434 14:25:49 -143.482184 0.977064 BFGS: 435 14:25:50 -143.493185 0.984131 BFGS: 436 14:25:50 -143.504466 0.991450 BFGS: 437 14:25:50 -143.516030 0.998988 BFGS: 438 14:25:51 -143.527877 1.006710 BFGS: 439 14:25:51 -143.539876 0.930077 BFGS: 440 14:25:52 -143.551019 0.888161 BFGS: 441 14:25:52 -143.562781 0.874937 BFGS: 442 14:25:53 -143.574809 0.865329 BFGS: 443 14:25:53 -143.587106 0.856786 BFGS: 444 14:25:54 -143.599701 0.848356 BFGS: 445 14:25:54 -143.612620 0.839483 BFGS: 446 14:25:54 -143.625897 0.829788 BFGS: 447 14:25:55 -143.639565 0.818928 BFGS: 448 14:25:55 -143.653660 0.806551 BFGS: 449 14:25:56 -143.668224 0.792260 BFGS: 450 14:25:56 -143.683301 0.775564 BFGS: 451 14:25:57 -143.698947 0.755825 BFGS: 452 14:25:57 -143.714138 0.733870 BFGS: 453 14:25:58 -143.728062 0.710908 BFGS: 454 14:25:59 -143.740885 0.686974 BFGS: 455 14:25:59 -143.752845 0.662113 BFGS: 456 14:26:00 -143.764061 0.636435 BFGS: 457 14:26:00 -143.774357 0.609925 BFGS: 458 14:26:01 -143.775764 0.563148 BFGS: 459 14:26:01 -143.787765 0.530278 BFGS: 460 14:26:01 -143.797274 0.500353 BFGS: 461 14:26:02 -143.805424 0.472115 BFGS: 462 14:26:03 -143.813331 0.443611 BFGS: 463 14:26:03 -143.820973 0.415033 BFGS: 464 14:26:03 -143.828484 0.386539 BFGS: 465 14:26:04 -143.835934 0.358285 BFGS: 466 14:26:04 -143.843389 0.330420 BFGS: 467 14:26:05 -143.856661 0.294190 BFGS: 468 14:26:05 -143.867887 0.293587 BFGS: 469 14:26:06 -143.875050 0.298328 BFGS: 470 14:26:06 -143.881571 0.302236 BFGS: 471 14:26:07 -143.887609 0.305361 BFGS: 472 14:26:07 -143.893274 0.307738 BFGS: 473 14:26:08 -143.898642 0.309396 BFGS: 474 14:26:08 -143.903766 0.310354 BFGS: 475 14:26:08 -143.908685 0.310621 BFGS: 476 14:26:09 -143.913430 0.310204 BFGS: 477 14:26:09 -143.918025 0.309100 BFGS: 478 14:26:10 -143.922491 0.307301 BFGS: 479 14:26:10 -143.926847 0.304792 BFGS: 480 14:26:11 -143.931112 0.301550 BFGS: 481 14:26:11 -143.935444 0.297542 BFGS: 482 14:26:12 -143.939586 0.292684 BFGS: 483 14:26:12 -143.943704 0.286957 BFGS: 484 14:26:12 -143.947828 0.280285 BFGS: 485 14:26:13 -143.951996 0.272562 BFGS: 486 14:26:13 -143.956256 0.263648 BFGS: 487 14:26:14 -143.960672 0.253344 BFGS: 488 14:26:14 -143.965332 0.241368 BFGS: 489 14:26:15 -143.969957 0.228525 BFGS: 490 14:26:15 -143.973991 0.216871 BFGS: 491 14:26:15 -143.977678 0.206227 BFGS: 492 14:26:16 -143.981163 0.196446 BFGS: 493 14:26:16 -143.984533 0.187406 BFGS: 494 14:26:17 -143.987839 0.179013 BFGS: 495 14:26:17 -143.991113 0.171189 BFGS: 496 14:26:18 -143.994372 0.163872 BFGS: 497 14:26:18 -143.997626 0.157011 BFGS: 498 14:26:18 -144.000882 0.150564 BFGS: 499 14:26:19 -144.004142 0.144496 BFGS: 500 14:26:19 -144.007407 0.138778 BFGS: 501 14:26:20 -144.010676 0.133383 BFGS: 502 14:26:20 -144.013949 0.128290 BFGS: 503 14:26:21 -144.017224 0.123478 BFGS: 504 14:26:21 -144.020499 0.118931 BFGS: 505 14:26:22 -144.023772 0.114631 BFGS: 506 14:26:22 -144.027041 0.110566 BFGS: 507 14:26:22 -144.030303 0.109744 BFGS: 508 14:26:23 -144.033556 0.109290 BFGS: 509 14:26:23 -144.036797 0.108731 BFGS: 510 14:26:24 -144.040024 0.108070 BFGS: 511 14:26:24 -144.043152 0.098526 BFGS: 512 14:26:24 -144.046360 0.098882 BFGS: 513 14:26:25 -144.049537 0.098922 BFGS: 514 14:26:25 -144.052681 0.098687 BFGS: 515 14:26:26 -144.055788 0.098214 BFGS: 516 14:26:26 -144.058855 0.097533 BFGS: 517 14:26:27 -144.061881 0.096669 BFGS: 518 14:26:27 -144.064863 0.095646 BFGS: 519 14:26:27 -144.067801 0.094482 BFGS: 520 14:26:28 -144.070692 0.093195 BFGS: 521 14:26:28 -144.073535 0.091797 BFGS: 522 14:26:29 -144.076331 0.090303 BFGS: 523 14:26:29 -144.079076 0.088722 BFGS: 524 14:26:30 -144.081772 0.087064 BFGS: 525 14:26:30 -144.084416 0.085337 BFGS: 526 14:26:30 -144.087009 0.083548 BFGS: 527 14:26:31 -144.089550 0.081704 BFGS: 528 14:26:31 -144.092038 0.079810 BFGS: 529 14:26:32 -144.094473 0.077872 BFGS: 530 14:26:32 -144.096855 0.075893 BFGS: 531 14:26:32 -144.099183 0.073877 BFGS: 532 14:26:33 -144.101456 0.071829 BFGS: 533 14:26:33 -144.103676 0.069751 BFGS: 534 14:26:33 -144.105841 0.067647 BFGS: 535 14:26:34 -144.107951 0.065519 BFGS: 536 14:26:34 -144.110007 0.063370 BFGS: 537 14:26:34 -144.112007 0.061201 BFGS: 538 14:26:34 -144.113952 0.059015 BFGS: 539 14:26:35 -144.115841 0.056815 BFGS: 540 14:26:35 -144.117675 0.054601 BFGS: 541 14:26:36 -144.119453 0.052377 BFGS: 542 14:26:36 -144.121176 0.050142 BFGS: 543 14:26:36 -144.122843 0.047906 BFGS: 544 14:26:37 -144.124453 0.045657 BFGS: 545 14:26:37 -144.126008 0.043404 BFGS: 546 14:26:37 -144.127507 0.042583 BFGS: 547 14:26:38 -144.128950 0.042181 BFGS: 548 14:26:38 -144.130337 0.041774 BFGS: 549 14:26:38 -144.131669 0.041358 BFGS: 550 14:26:38 -144.132944 0.040933 BFGS: 551 14:26:39 -144.134164 0.040494 BFGS: 552 14:26:39 -144.135327 0.040042 BFGS: 553 14:26:39 -144.136436 0.039572 BFGS: 554 14:26:40 -144.137489 0.039083 BFGS: 555 14:26:40 -144.138486 0.038573 BFGS: 556 14:26:40 -144.139429 0.038037 BFGS: 557 14:26:41 -144.140316 0.037474 BFGS: 558 14:26:41 -144.141149 0.036880 BFGS: 559 14:26:41 -144.141927 0.036251 BFGS: 560 14:26:42 -144.142652 0.035584 BFGS: 561 14:26:42 -144.143322 0.034872 BFGS: 562 14:26:42 -144.143939 0.034111 BFGS: 563 14:26:42 -144.144503 0.033294 BFGS: 564 14:26:43 -144.145014 0.032413 BFGS: 565 14:26:43 -144.145474 0.031457 BFGS: 566 14:26:43 -144.145882 0.030415 BFGS: 567 14:26:43 -144.146239 0.029269 BFGS: 568 14:26:44 -144.146547 0.027997 BFGS: 569 14:26:44 -144.146807 0.026568 BFGS: 570 14:26:44 -144.147020 0.024932 BFGS: 571 14:26:45 -144.147188 0.023009 BFGS: 572 14:26:45 -144.147317 0.020642 BFGS: 573 14:26:45 -144.147415 0.020574 BFGS: 574 14:26:45 -144.147493 0.020715 BFGS: 575 14:26:46 -144.147607 0.020906 BFGS: 576 14:26:46 -144.147779 0.021124 BFGS: 577 14:26:46 -144.147906 0.021109 BFGS: 578 14:26:47 -144.147960 0.020820 BFGS: 579 14:26:47 -144.147983 0.020389 BFGS: 580 14:26:48 -144.148003 0.019789 BFGS: 581 14:26:48 -144.148042 0.018560 BFGS: 582 14:26:48 -144.148096 0.017012 BFGS: 583 14:26:49 -144.148160 0.016993 BFGS: 584 14:26:49 -144.148240 0.019754 BFGS: 585 14:26:49 -144.148371 0.020204 BFGS: 586 14:26:50 -144.148590 0.018790 BFGS: 587 14:26:50 -144.148860 0.017595 BFGS: 588 14:26:50 -144.149063 0.017513 BFGS: 589 14:26:50 -144.149255 0.017526 BFGS: 590 14:26:50 -144.149455 0.017328 BFGS: 591 14:26:50 -144.149683 0.016992 BFGS: 592 14:26:51 -144.149968 0.017036 BFGS: 593 14:26:51 -144.150384 0.019825 BFGS: 594 14:26:51 -144.150766 0.024197 BFGS: 595 14:26:51 -144.151147 0.027529 BFGS: 596 14:26:51 -144.151420 0.028270 BFGS: 597 14:26:51 -144.151678 0.027440 BFGS: 598 14:26:51 -144.151938 0.025198 BFGS: 599 14:26:51 -144.152204 0.021358 BFGS: 600 14:26:51 -144.152475 0.018806 BFGS: 601 14:26:51 -144.152729 0.016523 BFGS: 602 14:26:51 -144.152817 0.013430 BFGS: 603 14:26:51 -144.152905 0.007220 BFGS: 604 14:26:51 -144.152911 0.005142 BFGS: 605 14:26:51 -144.152908 0.003569 BFGS: 606 14:26:52 -144.152901 0.002082 BFGS: 607 14:26:52 -144.152895 0.001097 BFGS: 608 14:26:52 -144.152894 0.000514 BFGS: 609 14:26:52 -144.152894 0.000213 BFGS: 610 14:26:52 -144.152894 0.000095 BFGS: 611 14:26:52 -144.152894 0.000021 BFGS: 612 14:26:52 -144.152894 0.000005 BFGS: 613 14:26:52 -144.152894 0.000001 BFGS: 614 14:26:52 -144.152894 0.000000 BFGS: 615 14:26:52 -144.152894 0.000000 Minimization converged after 615 steps. Maximum force component: 2.620341981740008e-09 eV/Angstrom Maximum stress component: 4.843999048930444e-10 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [5.32253827e-52 5.00000000e-01 0.00000000e+00] [5.32253827e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [4.56881593e-38 8.38652210e-01 2.50000000e-01] [0.00000000e+00 1.61347790e-01 2.50000000e-01] [5.00000000e-01 3.38652210e-01 7.50000000e-01] [5.00000000e-01 6.61347790e-01 7.50000000e-01] [2.69814984e-36 1.61347790e-01 7.50000000e-01] [0.00000000e+00 8.38652210e-01 7.50000000e-01] [5.00000000e-01 6.61347790e-01 2.50000000e-01] [5.00000000e-01 3.38652210e-01 2.50000000e-01] [1.93656188e-01 1.63662338e-36 2.50000000e-01] [8.06343812e-01 0.00000000e+00 2.50000000e-01] [3.06343812e-01 5.00000000e-01 7.50000000e-01] [6.93656188e-01 5.00000000e-01 7.50000000e-01] [8.06343812e-01 1.37519064e-36 7.50000000e-01] [1.93656188e-01 1.91549545e-36 7.50000000e-01] [6.93656188e-01 5.00000000e-01 2.50000000e-01] [3.06343812e-01 5.00000000e-01 2.50000000e-01] [6.51076514e-01 3.53208633e-01 8.26103850e-01] [3.48923486e-01 6.46791367e-01 8.26103850e-01] [8.48923486e-01 8.53208633e-01 1.73896150e-01] [1.51076514e-01 1.46791367e-01 1.73896150e-01] [1.51076514e-01 8.53208633e-01 3.26103850e-01] [8.48923486e-01 1.46791367e-01 3.26103850e-01] [3.48923486e-01 3.53208633e-01 6.73896150e-01] [6.51076514e-01 6.46791367e-01 6.73896150e-01] [3.48923486e-01 6.46791367e-01 1.73896150e-01] [6.51076514e-01 3.53208633e-01 1.73896150e-01] [1.51076514e-01 1.46791367e-01 8.26103850e-01] [8.48923486e-01 8.53208633e-01 8.26103850e-01] [8.48923486e-01 1.46791367e-01 6.73896150e-01] [1.51076514e-01 8.53208633e-01 6.73896150e-01] [6.51076514e-01 6.46791367e-01 3.26103850e-01] [3.48923486e-01 3.53208633e-01 3.26103850e-01]] cellpar = Cell([[6.90469713612054, -2.461516575534465e-36, 0.0], [2.1784891435633324e-36, 7.413204927448254, 0.0], [0.0, 0.0, 8.226654750758842]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.89626866e-21 3.75121068e-20 2.43590951e-20] [-1.81909097e-21 -6.03532616e-20 2.46831799e-20] [-1.60136941e-20 1.12891213e-20 2.80745865e-20] [-7.47340826e-21 -2.50264674e-20 -5.29753115e-21] [-1.16970119e-20 4.16997128e-57 -2.78729905e-20] [-1.16970119e-20 4.16997128e-57 2.78729905e-20] [-5.75569520e-21 -1.13811022e-20 2.23737570e-20] [-5.84850597e-21 2.51169153e-20 5.57459810e-20] [-8.71495301e-29 -4.24905418e-11 0.00000000e+00] [ 1.15745470e-29 4.24905418e-11 6.73304955e-29] [-4.90216107e-29 -4.24905418e-11 -2.59587453e-29] [ 8.71495301e-29 4.24905418e-11 1.03834981e-28] [ 1.24865271e-47 4.24905418e-11 -5.19174905e-29] [-1.24865271e-47 -4.24905418e-11 5.19174905e-29] [-2.17873825e-29 4.24905418e-11 -5.19174905e-29] [ 1.49788255e-29 -4.24905418e-11 2.83923776e-29] [-9.25962831e-10 9.35678008e-29 -5.19174905e-29] [ 9.25962831e-10 3.21639315e-29 2.92035884e-29] [ 9.25962831e-10 -3.30104682e-46 1.03834981e-28] [-9.25962831e-10 1.87135602e-28 -5.19174905e-29] [ 9.25962831e-10 -3.30104682e-46 0.00000000e+00] [-9.25962831e-10 4.67839004e-29 -7.78762358e-29] [-9.25962831e-10 -2.70469424e-29 -4.11689476e-29] [ 9.25962831e-10 4.67839004e-29 0.00000000e+00] [ 2.62034198e-09 -1.01421527e-09 4.47100987e-10] [-2.62034198e-09 1.01421527e-09 4.47100987e-10] [-2.62034198e-09 -1.01421527e-09 -4.47100987e-10] [ 2.62034198e-09 1.01421527e-09 -4.47100987e-10] [ 2.62034198e-09 -1.01421527e-09 4.47100987e-10] [-2.62034198e-09 1.01421527e-09 4.47100987e-10] [-2.62034198e-09 -1.01421527e-09 -4.47100987e-10] [ 2.62034198e-09 1.01421527e-09 -4.47100987e-10] [-2.62034198e-09 1.01421527e-09 -4.47100987e-10] [ 2.62034198e-09 -1.01421527e-09 -4.47100987e-10] [ 2.62034198e-09 1.01421527e-09 4.47100987e-10] [-2.62034198e-09 -1.01421527e-09 4.47100987e-10] [-2.62034198e-09 1.01421527e-09 -4.47100987e-10] [ 2.62034198e-09 -1.01421527e-09 -4.47100987e-10] [ 2.62034198e-09 1.01421527e-09 4.47100987e-10] [-2.62034198e-09 -1.01421527e-09 4.47100987e-10]] stress = [-3.22487518e-10 -4.84399905e-10 7.85219098e-11 0.00000000e+00 0.00000000e+00 5.05009711e-28] energy per atom = -2.966971096342951 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0