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 15:12:30 -136.122808 1.909118 BFGS: 1 15:12:30 -137.000923 1.679904 BFGS: 2 15:12:30 -137.704369 1.349068 BFGS: 3 15:12:30 -138.153902 0.967628 BFGS: 4 15:12:30 -138.533179 1.336209 BFGS: 5 15:12:31 -138.800790 1.582040 BFGS: 6 15:12:32 -139.190708 0.577143 BFGS: 7 15:12:32 -139.230191 0.595588 BFGS: 8 15:12:33 -139.272396 0.620526 BFGS: 9 15:12:33 -139.286224 0.622141 BFGS: 10 15:12:33 -139.327801 0.621346 BFGS: 11 15:12:34 -139.363790 0.621040 BFGS: 12 15:12:35 -139.405577 0.615414 BFGS: 13 15:12:35 -139.447337 0.609280 BFGS: 14 15:12:36 -139.489121 0.602452 BFGS: 15 15:12:36 -139.530761 0.595038 BFGS: 16 15:12:37 -139.572110 0.587138 BFGS: 17 15:12:37 -139.613045 0.578829 BFGS: 18 15:12:38 -139.653457 0.570169 BFGS: 19 15:12:38 -139.693256 0.561198 BFGS: 20 15:12:39 -139.732360 0.551928 BFGS: 21 15:12:39 -139.770460 0.537218 BFGS: 22 15:12:40 -139.807432 0.526920 BFGS: 23 15:12:40 -139.844618 0.512575 BFGS: 24 15:12:41 -139.880055 0.500380 BFGS: 25 15:12:41 -139.914321 0.489253 BFGS: 26 15:12:42 -139.947580 0.478743 BFGS: 27 15:12:42 -139.979900 0.468482 BFGS: 28 15:12:43 -140.010961 0.451425 BFGS: 29 15:12:43 -140.041553 0.440921 BFGS: 30 15:12:44 -140.071508 0.431183 BFGS: 31 15:12:45 -140.100611 0.421877 BFGS: 32 15:12:45 -140.128805 0.412905 BFGS: 33 15:12:46 -140.156108 0.404237 BFGS: 34 15:12:46 -140.182563 0.395858 BFGS: 35 15:12:47 -140.208217 0.387757 BFGS: 36 15:12:47 -140.232892 0.373504 BFGS: 37 15:12:48 -140.256728 0.366545 BFGS: 38 15:12:48 -140.279923 0.359720 BFGS: 39 15:12:48 -140.302474 0.353036 BFGS: 40 15:12:49 -140.324394 0.346501 BFGS: 41 15:12:49 -140.345702 0.340124 BFGS: 42 15:12:50 -140.366412 0.333911 BFGS: 43 15:12:50 -140.386543 0.327863 BFGS: 44 15:12:51 -140.406110 0.321982 BFGS: 45 15:12:51 -140.425126 0.316269 BFGS: 46 15:12:52 -140.443607 0.310723 BFGS: 47 15:12:53 -140.461565 0.305345 BFGS: 48 15:12:53 -140.479013 0.300132 BFGS: 49 15:12:53 -140.495963 0.295085 BFGS: 50 15:12:54 -140.512429 0.290200 BFGS: 51 15:12:54 -140.528474 0.285480 BFGS: 52 15:12:55 -140.546054 0.285988 BFGS: 53 15:12:55 -140.562553 0.283610 BFGS: 54 15:12:56 -140.578407 0.280194 BFGS: 55 15:12:56 -140.593712 0.276352 BFGS: 56 15:12:57 -140.608511 0.272350 BFGS: 57 15:12:57 -140.622837 0.268319 BFGS: 58 15:12:58 -140.636715 0.264329 BFGS: 59 15:12:58 -140.650166 0.260421 BFGS: 60 15:12:59 -140.663211 0.256621 BFGS: 61 15:12:59 -140.675864 0.252947 BFGS: 62 15:13:00 -140.688143 0.249411 BFGS: 63 15:13:00 -140.700061 0.246020 BFGS: 64 15:13:01 -140.711585 0.238854 BFGS: 65 15:13:01 -140.722236 0.235413 BFGS: 66 15:13:02 -140.732646 0.232211 BFGS: 67 15:13:03 -140.742799 0.229215 BFGS: 68 15:13:03 -140.752692 0.226416 BFGS: 69 15:13:04 -140.762332 0.223806 BFGS: 70 15:13:04 -140.771729 0.221370 BFGS: 71 15:13:05 -140.780893 0.219083 BFGS: 72 15:13:06 -140.789562 0.216869 BFGS: 73 15:13:07 -140.797574 0.205866 BFGS: 74 15:13:08 -140.805884 0.203353 BFGS: 75 15:13:08 -140.813549 0.201469 BFGS: 76 15:13:09 -140.821019 0.199928 BFGS: 77 15:13:09 -140.828316 0.198669 BFGS: 78 15:13:10 -140.835448 0.197589 BFGS: 79 15:13:10 -140.789222 0.206043 BFGS: 80 15:13:11 -140.797622 0.208044 BFGS: 81 15:13:11 -140.805786 0.209231 BFGS: 82 15:13:12 -140.813766 0.209889 BFGS: 83 15:13:13 -140.821582 0.210242 BFGS: 84 15:13:13 -140.829244 0.210407 BFGS: 85 15:13:14 -140.836756 0.210457 BFGS: 86 15:13:14 -140.844123 0.210446 BFGS: 87 15:13:15 -140.851347 0.210393 BFGS: 88 15:13:16 -140.858434 0.210342 BFGS: 89 15:13:16 -140.865385 0.210237 BFGS: 90 15:13:17 -140.872207 0.210248 BFGS: 91 15:13:18 -140.878873 0.209708 BFGS: 92 15:13:18 -140.885449 0.210188 BFGS: 93 15:13:19 -140.891874 0.210140 BFGS: 94 15:13:19 -140.898182 0.210062 BFGS: 95 15:13:20 -140.904376 0.209949 BFGS: 96 15:13:20 -140.910650 0.212886 BFGS: 97 15:13:20 -140.916617 0.222346 BFGS: 98 15:13:21 -140.922483 0.216804 BFGS: 99 15:13:21 -140.931247 0.240564 BFGS: 100 15:13:21 -140.936869 0.224826 BFGS: 101 15:13:22 -140.942389 0.232663 BFGS: 102 15:13:22 -140.947814 0.250259 BFGS: 103 15:13:23 -140.953158 0.237170 BFGS: 104 15:13:23 -140.958411 0.257333 BFGS: 105 15:13:24 -140.963587 0.245727 BFGS: 106 15:13:24 -140.968677 0.264312 BFGS: 107 15:13:25 -140.973700 0.267813 BFGS: 108 15:13:25 -140.978651 0.271252 BFGS: 109 15:13:26 -140.983534 0.274639 BFGS: 110 15:13:26 -140.990511 0.279655 BFGS: 111 15:13:27 -140.995248 0.282357 BFGS: 112 15:13:28 -140.999923 0.285315 BFGS: 113 15:13:28 -141.004541 0.288382 BFGS: 114 15:13:29 -141.009103 0.291479 BFGS: 115 15:13:29 -141.013616 0.294593 BFGS: 116 15:13:29 -141.018081 0.297723 BFGS: 117 15:13:30 -141.022501 0.300746 BFGS: 118 15:13:30 -141.026880 0.303719 BFGS: 119 15:13:31 -141.031327 0.306769 BFGS: 120 15:13:31 -141.040966 0.313881 BFGS: 121 15:13:32 -141.045201 0.315226 BFGS: 122 15:13:33 -141.049396 0.317222 BFGS: 123 15:13:34 -141.053559 0.319548 BFGS: 124 15:13:34 -141.057698 0.322039 BFGS: 125 15:13:35 -141.061816 0.324607 BFGS: 126 15:13:35 -141.065915 0.327204 BFGS: 127 15:13:36 -141.069997 0.329802 BFGS: 128 15:13:36 -141.074066 0.332388 BFGS: 129 15:13:37 -141.078122 0.334953 BFGS: 130 15:13:37 -141.082169 0.337492 BFGS: 131 15:13:38 -141.086208 0.340003 BFGS: 132 15:13:38 -141.094030 0.345838 BFGS: 133 15:13:38 -141.098054 0.347226 BFGS: 134 15:13:39 -141.102070 0.349004 BFGS: 135 15:13:40 -141.106085 0.350997 BFGS: 136 15:13:40 -141.110103 0.353106 BFGS: 137 15:13:41 -141.114125 0.355272 BFGS: 138 15:13:41 -141.118155 0.357462 BFGS: 139 15:13:42 -141.122194 0.359655 BFGS: 140 15:13:42 -141.126244 0.361839 BFGS: 141 15:13:43 -141.130306 0.364006 BFGS: 142 15:13:43 -141.134383 0.366152 BFGS: 143 15:13:44 -141.138476 0.368274 BFGS: 144 15:13:44 -141.142586 0.370371 BFGS: 145 15:13:44 -141.146716 0.372442 BFGS: 146 15:13:45 -141.150866 0.374486 BFGS: 147 15:13:45 -141.155039 0.376504 BFGS: 148 15:13:46 -141.159236 0.378494 BFGS: 149 15:13:46 -141.163458 0.380459 BFGS: 150 15:13:47 -141.167706 0.382396 BFGS: 151 15:13:47 -141.171983 0.384308 BFGS: 152 15:13:48 -141.176290 0.386193 BFGS: 153 15:13:49 -141.180747 0.388136 BFGS: 154 15:13:49 -141.185125 0.389951 BFGS: 155 15:13:50 -141.189536 0.391750 BFGS: 156 15:13:50 -141.193982 0.393529 BFGS: 157 15:13:51 -141.198465 0.395284 BFGS: 158 15:13:52 -141.202985 0.397017 BFGS: 159 15:13:52 -141.207544 0.398728 BFGS: 160 15:13:53 -141.212143 0.400424 BFGS: 161 15:13:53 -141.216787 0.402073 BFGS: 162 15:13:53 -141.221476 0.403686 BFGS: 163 15:13:54 -141.226207 0.405279 BFGS: 164 15:13:54 -141.230980 0.406849 BFGS: 165 15:13:55 -141.235797 0.408397 BFGS: 166 15:13:55 -141.240658 0.409921 BFGS: 167 15:13:56 -141.245565 0.411423 BFGS: 168 15:13:56 -141.250519 0.412903 BFGS: 169 15:13:57 -141.255520 0.414360 BFGS: 170 15:13:58 -141.260569 0.415796 BFGS: 171 15:13:58 -141.265668 0.417211 BFGS: 172 15:13:59 -141.270817 0.418604 BFGS: 173 15:13:59 -141.276017 0.419975 BFGS: 174 15:14:00 -141.281269 0.421326 BFGS: 175 15:14:00 -141.286573 0.422656 BFGS: 176 15:14:00 -141.291931 0.423965 BFGS: 177 15:14:01 -141.297343 0.425253 BFGS: 178 15:14:01 -141.302809 0.426521 BFGS: 179 15:14:02 -141.308331 0.427768 BFGS: 180 15:14:02 -141.313909 0.428995 BFGS: 181 15:14:03 -141.319544 0.430202 BFGS: 182 15:14:03 -141.325236 0.431388 BFGS: 183 15:14:04 -141.330987 0.432554 BFGS: 184 15:14:04 -141.336796 0.433700 BFGS: 185 15:14:05 -141.342664 0.434826 BFGS: 186 15:14:05 -141.348593 0.435932 BFGS: 187 15:14:05 -141.354581 0.437018 BFGS: 188 15:14:06 -141.360631 0.438084 BFGS: 189 15:14:06 -141.366741 0.439131 BFGS: 190 15:14:07 -141.372914 0.440158 BFGS: 191 15:14:07 -141.379149 0.441165 BFGS: 192 15:14:08 -141.385447 0.442152 BFGS: 193 15:14:08 -141.391807 0.443120 BFGS: 194 15:14:09 -141.398232 0.444068 BFGS: 195 15:14:09 -141.404720 0.444997 BFGS: 196 15:14:09 -141.411273 0.445906 BFGS: 197 15:14:10 -141.417891 0.446796 BFGS: 198 15:14:10 -141.425261 0.443694 BFGS: 199 15:14:11 -141.434082 0.444340 BFGS: 200 15:14:11 -141.442967 0.444823 BFGS: 201 15:14:12 -141.451900 0.445282 BFGS: 202 15:14:12 -141.460867 0.445757 BFGS: 203 15:14:13 -141.469860 0.446261 BFGS: 204 15:14:14 -141.478875 0.446791 BFGS: 205 15:14:14 -141.487908 0.447341 BFGS: 206 15:14:15 -141.496957 0.447903 BFGS: 207 15:14:15 -141.506021 0.448471 BFGS: 208 15:14:15 -141.515100 0.449039 BFGS: 209 15:14:16 -141.524194 0.449602 BFGS: 210 15:14:16 -141.533302 0.450158 BFGS: 211 15:14:17 -141.542424 0.450704 BFGS: 212 15:14:17 -141.551561 0.451238 BFGS: 213 15:14:18 -141.560712 0.451760 BFGS: 214 15:14:18 -141.569878 0.452268 BFGS: 215 15:14:19 -141.579058 0.452762 BFGS: 216 15:14:19 -141.588254 0.453241 BFGS: 217 15:14:20 -141.597464 0.453705 BFGS: 218 15:14:20 -141.606690 0.454154 BFGS: 219 15:14:21 -141.615931 0.454588 BFGS: 220 15:14:21 -141.625187 0.455006 BFGS: 221 15:14:22 -141.634459 0.455409 BFGS: 222 15:14:23 -141.643746 0.455796 BFGS: 223 15:14:23 -141.653049 0.456167 BFGS: 224 15:14:24 -141.662367 0.456522 BFGS: 225 15:14:24 -141.671701 0.456862 BFGS: 226 15:14:25 -141.681051 0.457185 BFGS: 227 15:14:26 -141.690416 0.457493 BFGS: 228 15:14:26 -141.699798 0.457785 BFGS: 229 15:14:27 -141.709195 0.458060 BFGS: 230 15:14:27 -141.718608 0.458320 BFGS: 231 15:14:28 -141.728036 0.458563 BFGS: 232 15:14:28 -141.737480 0.458790 BFGS: 233 15:14:29 -141.746940 0.459000 BFGS: 234 15:14:29 -141.756396 0.459196 BFGS: 235 15:14:30 -141.765894 0.459660 BFGS: 236 15:14:30 -141.775411 0.460000 BFGS: 237 15:14:31 -141.784947 0.460253 BFGS: 238 15:14:31 -141.794501 0.460444 BFGS: 239 15:14:32 -141.804071 0.460590 BFGS: 240 15:14:32 -141.813659 0.460699 BFGS: 241 15:14:33 -141.823262 0.460779 BFGS: 242 15:14:33 -141.832881 0.460835 BFGS: 243 15:14:34 -141.842516 0.460869 BFGS: 244 15:14:34 -141.852166 0.460884 BFGS: 245 15:14:34 -141.861830 0.460880 BFGS: 246 15:14:35 -141.871510 0.460858 BFGS: 247 15:14:35 -141.881204 0.460818 BFGS: 248 15:14:36 -141.890911 0.460761 BFGS: 249 15:14:36 -141.900633 0.460687 BFGS: 250 15:14:37 -141.910422 0.460770 BFGS: 251 15:14:37 -141.920174 0.460619 BFGS: 252 15:14:38 -141.929938 0.460464 BFGS: 253 15:14:38 -141.939716 0.460301 BFGS: 254 15:14:38 -141.949506 0.460128 BFGS: 255 15:14:39 -141.959309 0.459941 BFGS: 256 15:14:39 -141.969123 0.459740 BFGS: 257 15:14:39 -141.978950 0.459524 BFGS: 258 15:14:40 -141.988787 0.459291 BFGS: 259 15:14:40 -141.998636 0.459042 BFGS: 260 15:14:41 -142.008495 0.458777 BFGS: 261 15:14:41 -142.018365 0.458493 BFGS: 262 15:14:42 -142.028246 0.458193 BFGS: 263 15:14:42 -142.038136 0.457875 BFGS: 264 15:14:42 -142.048035 0.457539 BFGS: 265 15:14:43 -142.057944 0.457185 BFGS: 266 15:14:43 -142.067853 0.464016 BFGS: 267 15:14:44 -142.077965 0.455936 BFGS: 268 15:14:44 -142.087927 0.462690 BFGS: 269 15:14:45 -142.098015 0.454761 BFGS: 270 15:14:45 -142.107946 0.461329 BFGS: 271 15:14:46 -142.118023 0.453492 BFGS: 272 15:14:46 -142.128026 0.460255 BFGS: 273 15:14:47 -142.138093 0.452430 BFGS: 274 15:14:47 -142.148101 0.451951 BFGS: 275 15:14:47 -142.158105 0.458678 BFGS: 276 15:14:48 -142.168156 0.450835 BFGS: 277 15:14:48 -142.178156 0.450317 BFGS: 278 15:14:49 -142.188151 0.449785 BFGS: 279 15:14:49 -142.198138 0.449239 BFGS: 280 15:14:49 -142.208117 0.448680 BFGS: 281 15:14:50 -142.218087 0.448107 BFGS: 282 15:14:50 -142.228048 0.447522 BFGS: 283 15:14:50 -142.237998 0.446924 BFGS: 284 15:14:51 -142.247936 0.446314 BFGS: 285 15:14:51 -142.257862 0.445691 BFGS: 286 15:14:51 -142.267775 0.445055 BFGS: 287 15:14:52 -142.277674 0.444407 BFGS: 288 15:14:52 -142.287558 0.443747 BFGS: 289 15:14:53 -142.297426 0.443073 BFGS: 290 15:14:53 -142.307278 0.442386 BFGS: 291 15:14:53 -142.317113 0.441687 BFGS: 292 15:14:54 -142.326930 0.440974 BFGS: 293 15:14:54 -142.336729 0.440247 BFGS: 294 15:14:55 -142.346508 0.439507 BFGS: 295 15:14:55 -142.356267 0.438753 BFGS: 296 15:14:56 -142.366006 0.437985 BFGS: 297 15:14:56 -142.375724 0.437202 BFGS: 298 15:14:57 -142.385420 0.436406 BFGS: 299 15:14:57 -142.395094 0.435594 BFGS: 300 15:14:57 -142.404744 0.434768 BFGS: 301 15:14:58 -142.414371 0.433927 BFGS: 302 15:14:58 -142.423975 0.433071 BFGS: 303 15:14:59 -142.433553 0.432198 BFGS: 304 15:14:59 -142.443106 0.431310 BFGS: 305 15:15:00 -142.452634 0.430408 BFGS: 306 15:15:00 -142.462136 0.429489 BFGS: 307 15:15:00 -142.471612 0.428553 BFGS: 308 15:15:01 -142.481060 0.427601 BFGS: 309 15:15:02 -142.490481 0.426633 BFGS: 310 15:15:02 -142.499875 0.425647 BFGS: 311 15:15:02 -142.509240 0.424644 BFGS: 312 15:15:03 -142.518576 0.423624 BFGS: 313 15:15:03 -142.527884 0.422585 BFGS: 314 15:15:04 -142.537162 0.421529 BFGS: 315 15:15:04 -142.546410 0.420454 BFGS: 316 15:15:05 -142.555629 0.419361 BFGS: 317 15:15:05 -142.564817 0.418249 BFGS: 318 15:15:06 -142.573975 0.417117 BFGS: 319 15:15:06 -142.583101 0.415966 BFGS: 320 15:15:06 -142.592197 0.414841 BFGS: 321 15:15:07 -142.601261 0.420296 BFGS: 322 15:15:07 -142.610293 0.425794 BFGS: 323 15:15:08 -142.619294 0.431336 BFGS: 324 15:15:08 -142.628262 0.436920 BFGS: 325 15:15:09 -142.637199 0.442547 BFGS: 326 15:15:09 -142.646102 0.448215 BFGS: 327 15:15:09 -142.654974 0.453925 BFGS: 328 15:15:10 -142.663812 0.459674 BFGS: 329 15:15:10 -142.672618 0.465463 BFGS: 330 15:15:11 -142.681391 0.471291 BFGS: 331 15:15:11 -142.690131 0.477157 BFGS: 332 15:15:11 -142.698838 0.483059 BFGS: 333 15:15:12 -142.707512 0.488998 BFGS: 334 15:15:12 -142.716154 0.494972 BFGS: 335 15:15:13 -142.724762 0.500980 BFGS: 336 15:15:13 -142.733337 0.507020 BFGS: 337 15:15:13 -142.741879 0.513092 BFGS: 338 15:15:14 -142.750388 0.519195 BFGS: 339 15:15:14 -142.758865 0.525326 BFGS: 340 15:15:15 -142.767309 0.531485 BFGS: 341 15:15:15 -142.775720 0.537670 BFGS: 342 15:15:15 -142.784100 0.543879 BFGS: 343 15:15:16 -142.792446 0.550112 BFGS: 344 15:15:16 -142.800761 0.556365 BFGS: 345 15:15:17 -142.809044 0.562638 BFGS: 346 15:15:17 -142.817296 0.568929 BFGS: 347 15:15:18 -142.825516 0.575235 BFGS: 348 15:15:18 -142.833705 0.581555 BFGS: 349 15:15:18 -142.841863 0.587886 BFGS: 350 15:15:19 -142.849991 0.594227 BFGS: 351 15:15:20 -142.858089 0.600574 BFGS: 352 15:15:20 -142.866158 0.606926 BFGS: 353 15:15:20 -142.874196 0.613280 BFGS: 354 15:15:21 -142.882206 0.619634 BFGS: 355 15:15:21 -142.890188 0.625985 BFGS: 356 15:15:22 -142.898141 0.632330 BFGS: 357 15:15:22 -142.906067 0.638666 BFGS: 358 15:15:22 -142.913966 0.644992 BFGS: 359 15:15:22 -142.921839 0.651302 BFGS: 360 15:15:23 -142.929685 0.657596 BFGS: 361 15:15:23 -142.937506 0.663868 BFGS: 362 15:15:24 -142.945303 0.670117 BFGS: 363 15:15:24 -142.953075 0.676339 BFGS: 364 15:15:25 -142.960823 0.682531 BFGS: 365 15:15:25 -142.968549 0.688689 BFGS: 366 15:15:25 -142.976253 0.694809 BFGS: 367 15:15:26 -142.983936 0.700889 BFGS: 368 15:15:26 -142.991597 0.706924 BFGS: 369 15:15:26 -142.999240 0.712911 BFGS: 370 15:15:27 -143.006863 0.718847 BFGS: 371 15:15:27 -143.014468 0.724726 BFGS: 372 15:15:28 -143.022056 0.730547 BFGS: 373 15:15:28 -143.029627 0.736304 BFGS: 374 15:15:28 -143.037183 0.741994 BFGS: 375 15:15:29 -143.044725 0.747614 BFGS: 376 15:15:29 -143.052254 0.753159 BFGS: 377 15:15:30 -143.059771 0.758625 BFGS: 378 15:15:31 -143.067277 0.764010 BFGS: 379 15:15:31 -143.074773 0.769308 BFGS: 380 15:15:31 -143.082261 0.774517 BFGS: 381 15:15:32 -143.089741 0.779633 BFGS: 382 15:15:32 -143.097217 0.784652 BFGS: 383 15:15:32 -143.104688 0.789571 BFGS: 384 15:15:33 -143.112157 0.794388 BFGS: 385 15:15:33 -143.119626 0.799098 BFGS: 386 15:15:34 -143.127095 0.803699 BFGS: 387 15:15:34 -143.134569 0.808188 BFGS: 388 15:15:35 -143.142048 0.812564 BFGS: 389 15:15:35 -143.149535 0.816823 BFGS: 390 15:15:36 -143.157032 0.820965 BFGS: 391 15:15:36 -143.164543 0.824988 BFGS: 392 15:15:37 -143.172071 0.828892 BFGS: 393 15:15:37 -143.179519 0.832624 BFGS: 394 15:15:38 -143.183241 0.840905 BFGS: 395 15:15:38 -143.190480 0.844132 BFGS: 396 15:15:38 -143.197644 0.847229 BFGS: 397 15:15:38 -143.204741 0.850190 BFGS: 398 15:15:39 -143.211775 0.853015 BFGS: 399 15:15:39 -143.218753 0.855704 BFGS: 400 15:15:40 -143.225681 0.858262 BFGS: 401 15:15:40 -143.232566 0.860695 BFGS: 402 15:15:41 -143.239414 0.863009 BFGS: 403 15:15:41 -143.246233 0.865213 BFGS: 404 15:15:42 -143.253028 0.867317 BFGS: 405 15:15:42 -143.259807 0.869332 BFGS: 406 15:15:43 -143.266578 0.871269 BFGS: 407 15:15:43 -143.273348 0.873142 BFGS: 408 15:15:43 -143.279253 0.876374 BFGS: 409 15:15:44 -143.282936 0.881813 BFGS: 410 15:15:44 -143.289745 0.883432 BFGS: 411 15:15:45 -143.296591 0.885072 BFGS: 412 15:15:45 -143.303484 0.886745 BFGS: 413 15:15:46 -143.310433 0.888457 BFGS: 414 15:15:46 -143.317448 0.890246 BFGS: 415 15:15:46 -143.324538 0.892120 BFGS: 416 15:15:47 -143.331713 0.894100 BFGS: 417 15:15:47 -143.338985 0.896208 BFGS: 418 15:15:47 -143.346363 0.898465 BFGS: 419 15:15:48 -143.353858 0.900895 BFGS: 420 15:15:48 -143.361483 0.903518 BFGS: 421 15:15:48 -143.361932 0.914948 BFGS: 422 15:15:49 -143.369907 0.917698 BFGS: 423 15:15:49 -143.378057 0.920774 BFGS: 424 15:15:49 -143.386394 0.924177 BFGS: 425 15:15:50 -143.394927 0.927914 BFGS: 426 15:15:50 -143.403667 0.931992 BFGS: 427 15:15:50 -143.412625 0.936416 BFGS: 428 15:15:50 -143.421811 0.941192 BFGS: 429 15:15:51 -143.431234 0.946321 BFGS: 430 15:15:51 -143.440903 0.951802 BFGS: 431 15:15:52 -143.450826 0.957628 BFGS: 432 15:15:52 -143.461009 0.963792 BFGS: 433 15:15:52 -143.471461 0.970277 BFGS: 434 15:15:53 -143.482184 0.977064 BFGS: 435 15:15:53 -143.493185 0.984131 BFGS: 436 15:15:53 -143.504466 0.991449 BFGS: 437 15:15:54 -143.516030 0.998987 BFGS: 438 15:15:54 -143.527878 1.006710 BFGS: 439 15:15:55 -143.539876 0.930078 BFGS: 440 15:15:55 -143.551019 0.888161 BFGS: 441 15:15:56 -143.562781 0.874937 BFGS: 442 15:15:56 -143.574809 0.865329 BFGS: 443 15:15:56 -143.587107 0.856786 BFGS: 444 15:15:57 -143.599701 0.848356 BFGS: 445 15:15:57 -143.612621 0.839483 BFGS: 446 15:15:58 -143.625897 0.829788 BFGS: 447 15:15:58 -143.639565 0.818928 BFGS: 448 15:15:58 -143.653660 0.806551 BFGS: 449 15:15:59 -143.668224 0.792260 BFGS: 450 15:15:59 -143.683301 0.775564 BFGS: 451 15:16:00 -143.698947 0.755825 BFGS: 452 15:16:00 -143.714138 0.733871 BFGS: 453 15:16:01 -143.728062 0.710908 BFGS: 454 15:16:01 -143.740885 0.686975 BFGS: 455 15:16:02 -143.752845 0.662113 BFGS: 456 15:16:02 -143.764061 0.636435 BFGS: 457 15:16:03 -143.774358 0.609925 BFGS: 458 15:16:03 -143.775764 0.563148 BFGS: 459 15:16:04 -143.787765 0.530278 BFGS: 460 15:16:04 -143.797274 0.500353 BFGS: 461 15:16:05 -143.805425 0.472115 BFGS: 462 15:16:05 -143.813331 0.443611 BFGS: 463 15:16:06 -143.820974 0.415033 BFGS: 464 15:16:06 -143.828484 0.386539 BFGS: 465 15:16:06 -143.835934 0.358285 BFGS: 466 15:16:07 -143.843390 0.330420 BFGS: 467 15:16:07 -143.856661 0.294190 BFGS: 468 15:16:08 -143.867887 0.293587 BFGS: 469 15:16:08 -143.875050 0.298328 BFGS: 470 15:16:09 -143.881571 0.302236 BFGS: 471 15:16:09 -143.887609 0.305360 BFGS: 472 15:16:10 -143.893275 0.307738 BFGS: 473 15:16:10 -143.898643 0.309396 BFGS: 474 15:16:11 -143.903766 0.310353 BFGS: 475 15:16:11 -143.908686 0.310621 BFGS: 476 15:16:11 -143.913431 0.310204 BFGS: 477 15:16:12 -143.918026 0.309100 BFGS: 478 15:16:12 -143.922491 0.307301 BFGS: 479 15:16:13 -143.926847 0.304792 BFGS: 480 15:16:13 -143.931112 0.301550 BFGS: 481 15:16:14 -143.935445 0.297542 BFGS: 482 15:16:14 -143.939586 0.292684 BFGS: 483 15:16:14 -143.943704 0.286957 BFGS: 484 15:16:15 -143.947828 0.280285 BFGS: 485 15:16:15 -143.951996 0.272562 BFGS: 486 15:16:16 -143.956256 0.263648 BFGS: 487 15:16:16 -143.960672 0.253344 BFGS: 488 15:16:16 -143.965332 0.241368 BFGS: 489 15:16:17 -143.969957 0.228526 BFGS: 490 15:16:17 -143.973991 0.216871 BFGS: 491 15:16:18 -143.977678 0.206227 BFGS: 492 15:16:18 -143.981163 0.196446 BFGS: 493 15:16:18 -143.984533 0.187406 BFGS: 494 15:16:19 -143.987840 0.179013 BFGS: 495 15:16:19 -143.991113 0.171189 BFGS: 496 15:16:19 -143.994372 0.163872 BFGS: 497 15:16:20 -143.997627 0.157011 BFGS: 498 15:16:20 -144.000882 0.150564 BFGS: 499 15:16:21 -144.004142 0.144496 BFGS: 500 15:16:21 -144.007407 0.138777 BFGS: 501 15:16:21 -144.010676 0.133383 BFGS: 502 15:16:22 -144.013949 0.128289 BFGS: 503 15:16:22 -144.017224 0.123478 BFGS: 504 15:16:23 -144.020500 0.118930 BFGS: 505 15:16:23 -144.023773 0.114631 BFGS: 506 15:16:23 -144.027041 0.110565 BFGS: 507 15:16:24 -144.030303 0.109744 BFGS: 508 15:16:24 -144.033556 0.109290 BFGS: 509 15:16:25 -144.036797 0.108731 BFGS: 510 15:16:25 -144.040024 0.108070 BFGS: 511 15:16:25 -144.043152 0.098526 BFGS: 512 15:16:26 -144.046360 0.098882 BFGS: 513 15:16:26 -144.049538 0.098922 BFGS: 514 15:16:27 -144.052681 0.098687 BFGS: 515 15:16:27 -144.055788 0.098214 BFGS: 516 15:16:27 -144.058855 0.097533 BFGS: 517 15:16:28 -144.061881 0.096669 BFGS: 518 15:16:28 -144.064863 0.095646 BFGS: 519 15:16:29 -144.067801 0.094482 BFGS: 520 15:16:29 -144.070692 0.093195 BFGS: 521 15:16:30 -144.073536 0.091797 BFGS: 522 15:16:30 -144.076331 0.090303 BFGS: 523 15:16:30 -144.079076 0.088722 BFGS: 524 15:16:31 -144.081772 0.087064 BFGS: 525 15:16:31 -144.084416 0.085337 BFGS: 526 15:16:32 -144.087009 0.083548 BFGS: 527 15:16:33 -144.089550 0.081704 BFGS: 528 15:16:33 -144.092038 0.079810 BFGS: 529 15:16:34 -144.094473 0.077872 BFGS: 530 15:16:35 -144.096855 0.075893 BFGS: 531 15:16:35 -144.099183 0.073877 BFGS: 532 15:16:35 -144.101457 0.071829 BFGS: 533 15:16:36 -144.103676 0.069751 BFGS: 534 15:16:37 -144.105841 0.067647 BFGS: 535 15:16:37 -144.107952 0.065519 BFGS: 536 15:16:37 -144.110007 0.063369 BFGS: 537 15:16:38 -144.112007 0.061201 BFGS: 538 15:16:38 -144.113952 0.059015 BFGS: 539 15:16:38 -144.115841 0.056815 BFGS: 540 15:16:39 -144.117675 0.054601 BFGS: 541 15:16:39 -144.119454 0.052377 BFGS: 542 15:16:39 -144.121176 0.050142 BFGS: 543 15:16:40 -144.122843 0.047906 BFGS: 544 15:16:40 -144.124453 0.045657 BFGS: 545 15:16:41 -144.126008 0.043404 BFGS: 546 15:16:41 -144.127507 0.042582 BFGS: 547 15:16:42 -144.128950 0.042181 BFGS: 548 15:16:42 -144.130337 0.041774 BFGS: 549 15:16:43 -144.131669 0.041358 BFGS: 550 15:16:43 -144.132944 0.040933 BFGS: 551 15:16:43 -144.134164 0.040494 BFGS: 552 15:16:44 -144.135328 0.040042 BFGS: 553 15:16:44 -144.136436 0.039572 BFGS: 554 15:16:45 -144.137489 0.039083 BFGS: 555 15:16:45 -144.138486 0.038572 BFGS: 556 15:16:46 -144.139429 0.038037 BFGS: 557 15:16:46 -144.140316 0.037474 BFGS: 558 15:16:47 -144.141149 0.036880 BFGS: 559 15:16:47 -144.141927 0.036251 BFGS: 560 15:16:48 -144.142652 0.035584 BFGS: 561 15:16:48 -144.143322 0.034872 BFGS: 562 15:16:49 -144.143939 0.034111 BFGS: 563 15:16:49 -144.144503 0.033294 BFGS: 564 15:16:49 -144.145014 0.032413 BFGS: 565 15:16:50 -144.145474 0.031457 BFGS: 566 15:16:50 -144.145882 0.030415 BFGS: 567 15:16:50 -144.146240 0.029269 BFGS: 568 15:16:51 -144.146547 0.027997 BFGS: 569 15:16:51 -144.146807 0.026568 BFGS: 570 15:16:52 -144.147020 0.024932 BFGS: 571 15:16:52 -144.147188 0.023008 BFGS: 572 15:16:53 -144.147317 0.020642 BFGS: 573 15:16:53 -144.147415 0.020574 BFGS: 574 15:16:54 -144.147493 0.020715 BFGS: 575 15:16:54 -144.147607 0.020906 BFGS: 576 15:16:55 -144.147779 0.021124 BFGS: 577 15:16:55 -144.147906 0.021108 BFGS: 578 15:16:56 -144.147960 0.020820 BFGS: 579 15:16:56 -144.147983 0.020389 BFGS: 580 15:16:57 -144.148003 0.019789 BFGS: 581 15:16:57 -144.148042 0.018560 BFGS: 582 15:16:58 -144.148096 0.017012 BFGS: 583 15:16:58 -144.148160 0.016993 BFGS: 584 15:16:59 -144.148240 0.019754 BFGS: 585 15:16:59 -144.148371 0.020204 BFGS: 586 15:17:00 -144.148590 0.018790 BFGS: 587 15:17:00 -144.148860 0.017595 BFGS: 588 15:17:01 -144.149063 0.017512 BFGS: 589 15:17:01 -144.149255 0.017526 BFGS: 590 15:17:02 -144.149455 0.017328 BFGS: 591 15:17:02 -144.149683 0.016992 BFGS: 592 15:17:02 -144.149968 0.017036 BFGS: 593 15:17:03 -144.150384 0.019826 BFGS: 594 15:17:03 -144.150766 0.024197 BFGS: 595 15:17:04 -144.151147 0.027529 BFGS: 596 15:17:04 -144.151420 0.028269 BFGS: 597 15:17:05 -144.151678 0.027439 BFGS: 598 15:17:05 -144.151938 0.025198 BFGS: 599 15:17:05 -144.152204 0.021358 BFGS: 600 15:17:06 -144.152475 0.018806 BFGS: 601 15:17:06 -144.152729 0.016523 BFGS: 602 15:17:06 -144.152817 0.013430 BFGS: 603 15:17:07 -144.152905 0.007220 BFGS: 604 15:17:07 -144.152911 0.005142 BFGS: 605 15:17:08 -144.152908 0.003569 BFGS: 606 15:17:08 -144.152901 0.002082 BFGS: 607 15:17:09 -144.152895 0.001097 BFGS: 608 15:17:09 -144.152894 0.000514 BFGS: 609 15:17:10 -144.152894 0.000213 BFGS: 610 15:17:10 -144.152894 0.000095 BFGS: 611 15:17:10 -144.152894 0.000021 BFGS: 612 15:17:11 -144.152894 0.000005 BFGS: 613 15:17:11 -144.152894 0.000001 BFGS: 614 15:17:12 -144.152894 0.000000 BFGS: 615 15:17:12 -144.152894 0.000000 Minimization converged after 615 steps. Maximum force component: 2.6161672698642763e-09 eV/Angstrom Maximum stress component: 2.2074649456089263e-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] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 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] [2.05843525e-37 8.38652210e-01 2.50000000e-01] [4.47436026e-36 1.61347790e-01 2.50000000e-01] [5.00000000e-01 3.38652210e-01 7.50000000e-01] [5.00000000e-01 6.61347790e-01 7.50000000e-01] [2.55756404e-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 0.00000000e+00 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 0.00000000e+00 7.50000000e-01] [1.93656188e-01 1.32482590e-35 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([[6.90469713724981, -2.6765095538756723e-36, 0.0], [2.7482028244523547e-36, 7.413204926878775, 0.0], [0.0, 0.0, 8.22665475308878]]) 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] [-2.33940239e-20 1.13026119e-19 5.57459810e-20] [ 2.92425298e-20 -6.27922882e-20 -2.78729905e-20] [ 2.80716864e-20 -1.02135581e-19 -5.05776372e-21] [-5.41443716e-21 -1.43766132e-20 1.36642981e-20] [-6.57956921e-21 6.27922882e-20 -2.78729905e-20] [ 8.48531331e-21 -9.70827643e-20 2.69781423e-20] [-1.86225467e-56 -5.02338305e-20 0.00000000e+00] [ 7.36774677e-22 1.66746025e-19 9.15092870e-21] [ 1.61286620e-46 4.35066421e-10 -1.03834981e-28] [-1.30724295e-28 -4.35066421e-10 5.71092396e-28] [-3.62768430e-28 4.35066421e-10 -1.03834981e-28] [-3.48598121e-28 -4.35066421e-10 0.00000000e+00] [-2.12426980e-28 -4.35066421e-10 1.42773099e-28] [-3.48598121e-28 4.35066421e-10 -2.07669962e-28] [ 3.48598121e-28 -4.35066421e-10 1.03834981e-28] [-2.61448590e-28 4.35066421e-10 -2.07669962e-28] [-9.82112138e-10 4.21055104e-28 3.11504943e-28] [ 9.82112138e-10 -2.33919502e-28 -3.89381179e-28] [ 9.82112138e-10 -1.00292986e-27 -1.76843952e-28] [-9.82112138e-10 3.74271203e-28 -2.07669962e-28] [ 9.82112138e-10 1.87135602e-28 -2.07669962e-28] [-9.82112138e-10 2.19299533e-29 4.81859209e-28] [-9.82112138e-10 1.40351701e-28 1.81711217e-28] [ 9.82112138e-10 9.35678008e-29 -2.07669962e-28] [ 2.61616727e-09 -1.50482617e-09 -3.99728016e-10] [-2.61616727e-09 1.50482617e-09 -3.99728016e-10] [-2.61616727e-09 -1.50482617e-09 3.99728016e-10] [ 2.61616727e-09 1.50482617e-09 3.99728016e-10] [ 2.61616727e-09 -1.50482617e-09 -3.99728016e-10] [-2.61616727e-09 1.50482617e-09 -3.99728016e-10] [-2.61616727e-09 -1.50482617e-09 3.99728016e-10] [ 2.61616727e-09 1.50482617e-09 3.99728016e-10] [-2.61616727e-09 1.50482617e-09 3.99728016e-10] [ 2.61616727e-09 -1.50482617e-09 3.99728016e-10] [ 2.61616727e-09 1.50482617e-09 -3.99728016e-10] [-2.61616727e-09 -1.50482617e-09 -3.99728016e-10] [-2.61616727e-09 1.50482617e-09 3.99728016e-10] [ 2.61616727e-09 -1.50482617e-09 3.99728016e-10] [ 2.61616727e-09 1.50482617e-09 -3.99728016e-10] [-2.61616727e-09 -1.50482617e-09 -3.99728016e-10]] stress = [-1.01510261e-10 -2.20746495e-10 1.09337628e-10 0.00000000e+00 0.00000000e+00 -4.04007769e-27] energy per atom = -2.9669710963383977 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0