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 16:54:27 -136.122808 1.9091 BFGS: 1 16:54:27 -137.000923 1.6799 BFGS: 2 16:54:27 -137.704369 1.3491 BFGS: 3 16:54:27 -138.153902 0.9676 BFGS: 4 16:54:28 -138.533179 1.3362 BFGS: 5 16:54:29 -138.800790 1.5820 BFGS: 6 16:54:30 -139.190708 0.5771 BFGS: 7 16:54:31 -139.230191 0.5956 BFGS: 8 16:54:31 -139.272396 0.6205 BFGS: 9 16:54:33 -139.286224 0.6221 BFGS: 10 16:54:34 -139.327801 0.6213 BFGS: 11 16:54:34 -139.363790 0.6210 BFGS: 12 16:54:35 -139.405577 0.6154 BFGS: 13 16:54:36 -139.447337 0.6093 BFGS: 14 16:54:37 -139.489121 0.6025 BFGS: 15 16:54:38 -139.530761 0.5950 BFGS: 16 16:54:39 -139.572110 0.5871 BFGS: 17 16:54:40 -139.613045 0.5788 BFGS: 18 16:54:41 -139.653457 0.5702 BFGS: 19 16:54:42 -139.693256 0.5612 BFGS: 20 16:54:43 -139.732360 0.5519 BFGS: 21 16:54:44 -139.770460 0.5372 BFGS: 22 16:54:45 -139.807432 0.5269 BFGS: 23 16:54:47 -139.844618 0.5126 BFGS: 24 16:54:47 -139.880055 0.5004 BFGS: 25 16:54:48 -139.914321 0.4893 BFGS: 26 16:54:49 -139.947580 0.4787 BFGS: 27 16:54:49 -139.979900 0.4685 BFGS: 28 16:54:50 -140.010961 0.4514 BFGS: 29 16:54:51 -140.041553 0.4409 BFGS: 30 16:54:52 -140.071508 0.4312 BFGS: 31 16:54:53 -140.100611 0.4219 BFGS: 32 16:54:54 -140.128805 0.4129 BFGS: 33 16:54:55 -140.156108 0.4042 BFGS: 34 16:54:56 -140.182563 0.3959 BFGS: 35 16:54:57 -140.208217 0.3878 BFGS: 36 16:54:58 -140.232892 0.3735 BFGS: 37 16:54:58 -140.256728 0.3665 BFGS: 38 16:55:00 -140.279923 0.3597 BFGS: 39 16:55:01 -140.302474 0.3530 BFGS: 40 16:55:01 -140.324394 0.3465 BFGS: 41 16:55:02 -140.345702 0.3401 BFGS: 42 16:55:03 -140.366412 0.3339 BFGS: 43 16:55:04 -140.386543 0.3279 BFGS: 44 16:55:05 -140.406110 0.3220 BFGS: 45 16:55:06 -140.425126 0.3163 BFGS: 46 16:55:07 -140.443607 0.3107 BFGS: 47 16:55:08 -140.461565 0.3053 BFGS: 48 16:55:09 -140.479013 0.3001 BFGS: 49 16:55:10 -140.495963 0.2951 BFGS: 50 16:55:12 -140.512429 0.2902 BFGS: 51 16:55:13 -140.528474 0.2855 BFGS: 52 16:55:15 -140.546054 0.2860 BFGS: 53 16:55:16 -140.562553 0.2836 BFGS: 54 16:55:17 -140.578407 0.2802 BFGS: 55 16:55:18 -140.593712 0.2764 BFGS: 56 16:55:19 -140.608511 0.2723 BFGS: 57 16:55:20 -140.622837 0.2683 BFGS: 58 16:55:21 -140.636715 0.2643 BFGS: 59 16:55:23 -140.650166 0.2604 BFGS: 60 16:55:24 -140.663211 0.2566 BFGS: 61 16:55:26 -140.675864 0.2529 BFGS: 62 16:55:27 -140.688143 0.2494 BFGS: 63 16:55:28 -140.700061 0.2460 BFGS: 64 16:55:29 -140.711585 0.2389 BFGS: 65 16:55:30 -140.722236 0.2354 BFGS: 66 16:55:31 -140.732646 0.2322 BFGS: 67 16:55:33 -140.742799 0.2292 BFGS: 68 16:55:34 -140.752692 0.2264 BFGS: 69 16:55:35 -140.762332 0.2238 BFGS: 70 16:55:35 -140.771729 0.2214 BFGS: 71 16:55:36 -140.780893 0.2191 BFGS: 72 16:55:37 -140.789562 0.2169 BFGS: 73 16:55:38 -140.797574 0.2059 BFGS: 74 16:55:40 -140.805884 0.2034 BFGS: 75 16:55:41 -140.813549 0.2015 BFGS: 76 16:55:42 -140.821019 0.1999 BFGS: 77 16:55:43 -140.828316 0.1987 BFGS: 78 16:55:44 -140.835448 0.1976 BFGS: 79 16:55:45 -140.789222 0.2060 BFGS: 80 16:55:46 -140.797622 0.2080 BFGS: 81 16:55:48 -140.805786 0.2092 BFGS: 82 16:55:49 -140.813766 0.2099 BFGS: 83 16:55:50 -140.821582 0.2102 BFGS: 84 16:55:51 -140.829244 0.2104 BFGS: 85 16:55:52 -140.836756 0.2105 BFGS: 86 16:55:53 -140.844123 0.2104 BFGS: 87 16:55:54 -140.851347 0.2104 BFGS: 88 16:55:55 -140.858434 0.2103 BFGS: 89 16:55:56 -140.865385 0.2102 BFGS: 90 16:55:57 -140.872207 0.2102 BFGS: 91 16:55:58 -140.878873 0.2097 BFGS: 92 16:55:59 -140.885449 0.2102 BFGS: 93 16:56:00 -140.891874 0.2101 BFGS: 94 16:56:01 -140.898182 0.2101 BFGS: 95 16:56:02 -140.904376 0.2099 BFGS: 96 16:56:03 -140.910650 0.2129 BFGS: 97 16:56:04 -140.916617 0.2223 BFGS: 98 16:56:04 -140.922483 0.2168 BFGS: 99 16:56:05 -140.931247 0.2406 BFGS: 100 16:56:06 -140.936869 0.2248 BFGS: 101 16:56:07 -140.942389 0.2327 BFGS: 102 16:56:07 -140.947814 0.2503 BFGS: 103 16:56:08 -140.953158 0.2372 BFGS: 104 16:56:08 -140.958411 0.2573 BFGS: 105 16:56:08 -140.963587 0.2457 BFGS: 106 16:56:10 -140.968677 0.2643 BFGS: 107 16:56:11 -140.973700 0.2678 BFGS: 108 16:56:11 -140.978651 0.2713 BFGS: 109 16:56:12 -140.983534 0.2746 BFGS: 110 16:56:14 -140.990511 0.2797 BFGS: 111 16:56:16 -140.995248 0.2824 BFGS: 112 16:56:16 -140.999923 0.2853 BFGS: 113 16:56:17 -141.004541 0.2884 BFGS: 114 16:56:18 -141.009103 0.2915 BFGS: 115 16:56:19 -141.013616 0.2946 BFGS: 116 16:56:20 -141.018081 0.2977 BFGS: 117 16:56:21 -141.022501 0.3007 BFGS: 118 16:56:23 -141.026880 0.3037 BFGS: 119 16:56:24 -141.031327 0.3068 BFGS: 120 16:56:25 -141.040966 0.3139 BFGS: 121 16:56:26 -141.045201 0.3152 BFGS: 122 16:56:27 -141.049396 0.3172 BFGS: 123 16:56:28 -141.053559 0.3195 BFGS: 124 16:56:29 -141.057698 0.3220 BFGS: 125 16:56:30 -141.061816 0.3246 BFGS: 126 16:56:30 -141.065915 0.3272 BFGS: 127 16:56:31 -141.069997 0.3298 BFGS: 128 16:56:32 -141.074066 0.3324 BFGS: 129 16:56:33 -141.078122 0.3350 BFGS: 130 16:56:34 -141.082169 0.3375 BFGS: 131 16:56:35 -141.086208 0.3400 BFGS: 132 16:56:36 -141.094030 0.3458 BFGS: 133 16:56:36 -141.098054 0.3472 BFGS: 134 16:56:38 -141.102070 0.3490 BFGS: 135 16:56:38 -141.106085 0.3510 BFGS: 136 16:56:39 -141.110103 0.3531 BFGS: 137 16:56:39 -141.114125 0.3553 BFGS: 138 16:56:40 -141.118155 0.3575 BFGS: 139 16:56:40 -141.122194 0.3597 BFGS: 140 16:56:41 -141.126244 0.3618 BFGS: 141 16:56:42 -141.130306 0.3640 BFGS: 142 16:56:43 -141.134383 0.3662 BFGS: 143 16:56:44 -141.138476 0.3683 BFGS: 144 16:56:44 -141.142586 0.3704 BFGS: 145 16:56:46 -141.146716 0.3724 BFGS: 146 16:56:47 -141.150866 0.3745 BFGS: 147 16:56:48 -141.155039 0.3765 BFGS: 148 16:56:48 -141.159236 0.3785 BFGS: 149 16:56:49 -141.163458 0.3805 BFGS: 150 16:56:49 -141.167706 0.3824 BFGS: 151 16:56:50 -141.171983 0.3843 BFGS: 152 16:56:51 -141.176290 0.3862 BFGS: 153 16:56:52 -141.180747 0.3881 BFGS: 154 16:56:52 -141.185125 0.3900 BFGS: 155 16:56:53 -141.189536 0.3918 BFGS: 156 16:56:54 -141.193982 0.3935 BFGS: 157 16:56:55 -141.198465 0.3953 BFGS: 158 16:56:56 -141.202985 0.3970 BFGS: 159 16:56:57 -141.207544 0.3987 BFGS: 160 16:56:57 -141.212143 0.4004 BFGS: 161 16:56:58 -141.216787 0.4021 BFGS: 162 16:56:59 -141.221476 0.4037 BFGS: 163 16:57:00 -141.226207 0.4053 BFGS: 164 16:57:00 -141.230980 0.4068 BFGS: 165 16:57:01 -141.235797 0.4084 BFGS: 166 16:57:02 -141.240658 0.4099 BFGS: 167 16:57:04 -141.245565 0.4114 BFGS: 168 16:57:05 -141.250519 0.4129 BFGS: 169 16:57:06 -141.255520 0.4144 BFGS: 170 16:57:06 -141.260569 0.4158 BFGS: 171 16:57:07 -141.265668 0.4172 BFGS: 172 16:57:07 -141.270817 0.4186 BFGS: 173 16:57:09 -141.276017 0.4200 BFGS: 174 16:57:10 -141.281269 0.4213 BFGS: 175 16:57:11 -141.286573 0.4227 BFGS: 176 16:57:12 -141.291931 0.4240 BFGS: 177 16:57:13 -141.297343 0.4253 BFGS: 178 16:57:13 -141.302809 0.4265 BFGS: 179 16:57:14 -141.308331 0.4278 BFGS: 180 16:57:14 -141.313909 0.4290 BFGS: 181 16:57:15 -141.319544 0.4302 BFGS: 182 16:57:16 -141.325236 0.4314 BFGS: 183 16:57:17 -141.330987 0.4326 BFGS: 184 16:57:17 -141.336796 0.4337 BFGS: 185 16:57:18 -141.342664 0.4348 BFGS: 186 16:57:19 -141.348593 0.4359 BFGS: 187 16:57:20 -141.354581 0.4370 BFGS: 188 16:57:21 -141.360631 0.4381 BFGS: 189 16:57:22 -141.366741 0.4391 BFGS: 190 16:57:23 -141.372914 0.4402 BFGS: 191 16:57:24 -141.379149 0.4412 BFGS: 192 16:57:24 -141.385447 0.4422 BFGS: 193 16:57:25 -141.391807 0.4431 BFGS: 194 16:57:26 -141.398232 0.4441 BFGS: 195 16:57:26 -141.404721 0.4450 BFGS: 196 16:57:27 -141.411273 0.4459 BFGS: 197 16:57:28 -141.417891 0.4468 BFGS: 198 16:57:29 -141.425261 0.4437 BFGS: 199 16:57:30 -141.434082 0.4443 BFGS: 200 16:57:31 -141.442967 0.4448 BFGS: 201 16:57:32 -141.451900 0.4453 BFGS: 202 16:57:33 -141.460867 0.4458 BFGS: 203 16:57:33 -141.469860 0.4463 BFGS: 204 16:57:34 -141.478875 0.4468 BFGS: 205 16:57:35 -141.487908 0.4473 BFGS: 206 16:57:36 -141.496957 0.4479 BFGS: 207 16:57:37 -141.506021 0.4485 BFGS: 208 16:57:39 -141.515100 0.4490 BFGS: 209 16:57:40 -141.524194 0.4496 BFGS: 210 16:57:40 -141.533302 0.4502 BFGS: 211 16:57:41 -141.542424 0.4507 BFGS: 212 16:57:42 -141.551561 0.4512 BFGS: 213 16:57:43 -141.560712 0.4518 BFGS: 214 16:57:44 -141.569878 0.4523 BFGS: 215 16:57:45 -141.579058 0.4528 BFGS: 216 16:57:46 -141.588254 0.4532 BFGS: 217 16:57:48 -141.597464 0.4537 BFGS: 218 16:57:49 -141.606690 0.4542 BFGS: 219 16:57:50 -141.615931 0.4546 BFGS: 220 16:57:51 -141.625187 0.4550 BFGS: 221 16:57:52 -141.634459 0.4554 BFGS: 222 16:57:52 -141.643746 0.4558 BFGS: 223 16:57:53 -141.653049 0.4562 BFGS: 224 16:57:53 -141.662367 0.4565 BFGS: 225 16:57:54 -141.671701 0.4569 BFGS: 226 16:57:56 -141.681051 0.4572 BFGS: 227 16:57:57 -141.690417 0.4575 BFGS: 228 16:57:58 -141.699798 0.4578 BFGS: 229 16:57:58 -141.709195 0.4581 BFGS: 230 16:58:00 -141.718608 0.4583 BFGS: 231 16:58:01 -141.728036 0.4586 BFGS: 232 16:58:01 -141.737480 0.4588 BFGS: 233 16:58:02 -141.746940 0.4590 BFGS: 234 16:58:02 -141.756396 0.4592 BFGS: 235 16:58:03 -141.765894 0.4597 BFGS: 236 16:58:03 -141.775411 0.4600 BFGS: 237 16:58:04 -141.784947 0.4603 BFGS: 238 16:58:04 -141.794501 0.4604 BFGS: 239 16:58:05 -141.804072 0.4606 BFGS: 240 16:58:06 -141.813659 0.4607 BFGS: 241 16:58:07 -141.823262 0.4608 BFGS: 242 16:58:08 -141.832881 0.4608 BFGS: 243 16:58:09 -141.842516 0.4609 BFGS: 244 16:58:10 -141.852166 0.4609 BFGS: 245 16:58:11 -141.861830 0.4609 BFGS: 246 16:58:12 -141.871510 0.4609 BFGS: 247 16:58:12 -141.881204 0.4608 BFGS: 248 16:58:13 -141.890912 0.4608 BFGS: 249 16:58:14 -141.900633 0.4607 BFGS: 250 16:58:14 -141.910422 0.4608 BFGS: 251 16:58:15 -141.920174 0.4606 BFGS: 252 16:58:15 -141.929938 0.4605 BFGS: 253 16:58:17 -141.939716 0.4603 BFGS: 254 16:58:17 -141.949506 0.4601 BFGS: 255 16:58:18 -141.959309 0.4599 BFGS: 256 16:58:19 -141.969124 0.4597 BFGS: 257 16:58:19 -141.978950 0.4595 BFGS: 258 16:58:20 -141.988787 0.4593 BFGS: 259 16:58:21 -141.998636 0.4590 BFGS: 260 16:58:22 -142.008496 0.4588 BFGS: 261 16:58:23 -142.018366 0.4585 BFGS: 262 16:58:23 -142.028246 0.4582 BFGS: 263 16:58:24 -142.038136 0.4579 BFGS: 264 16:58:25 -142.048036 0.4575 BFGS: 265 16:58:27 -142.057944 0.4572 BFGS: 266 16:58:28 -142.067853 0.4640 BFGS: 267 16:58:29 -142.077965 0.4559 BFGS: 268 16:58:30 -142.087927 0.4627 BFGS: 269 16:58:31 -142.098015 0.4548 BFGS: 270 16:58:32 -142.107946 0.4613 BFGS: 271 16:58:33 -142.118024 0.4535 BFGS: 272 16:58:34 -142.128026 0.4603 BFGS: 273 16:58:34 -142.138093 0.4524 BFGS: 274 16:58:35 -142.148101 0.4520 BFGS: 275 16:58:36 -142.158105 0.4587 BFGS: 276 16:58:37 -142.168156 0.4508 BFGS: 277 16:58:38 -142.178157 0.4503 BFGS: 278 16:58:39 -142.188151 0.4498 BFGS: 279 16:58:39 -142.198138 0.4492 BFGS: 280 16:58:40 -142.208117 0.4487 BFGS: 281 16:58:41 -142.218087 0.4481 BFGS: 282 16:58:42 -142.228048 0.4475 BFGS: 283 16:58:43 -142.237998 0.4469 BFGS: 284 16:58:44 -142.247936 0.4463 BFGS: 285 16:58:45 -142.257862 0.4457 BFGS: 286 16:58:46 -142.267775 0.4451 BFGS: 287 16:58:46 -142.277674 0.4444 BFGS: 288 16:58:47 -142.287558 0.4437 BFGS: 289 16:58:49 -142.297426 0.4431 BFGS: 290 16:58:50 -142.307278 0.4424 BFGS: 291 16:58:50 -142.317113 0.4417 BFGS: 292 16:58:51 -142.326930 0.4410 BFGS: 293 16:58:52 -142.336729 0.4402 BFGS: 294 16:58:53 -142.346508 0.4395 BFGS: 295 16:58:53 -142.356268 0.4388 BFGS: 296 16:58:54 -142.366006 0.4380 BFGS: 297 16:58:54 -142.375724 0.4372 BFGS: 298 16:58:55 -142.385420 0.4364 BFGS: 299 16:58:56 -142.395094 0.4356 BFGS: 300 16:58:56 -142.404744 0.4348 BFGS: 301 16:58:57 -142.414372 0.4339 BFGS: 302 16:58:58 -142.423975 0.4331 BFGS: 303 16:58:59 -142.433553 0.4322 BFGS: 304 16:59:00 -142.443107 0.4313 BFGS: 305 16:59:01 -142.452635 0.4304 BFGS: 306 16:59:02 -142.462136 0.4295 BFGS: 307 16:59:03 -142.471612 0.4286 BFGS: 308 16:59:04 -142.481060 0.4276 BFGS: 309 16:59:04 -142.490481 0.4266 BFGS: 310 16:59:05 -142.499875 0.4256 BFGS: 311 16:59:06 -142.509240 0.4246 BFGS: 312 16:59:07 -142.518576 0.4236 BFGS: 313 16:59:07 -142.527884 0.4226 BFGS: 314 16:59:08 -142.537162 0.4215 BFGS: 315 16:59:09 -142.546410 0.4205 BFGS: 316 16:59:09 -142.555629 0.4194 BFGS: 317 16:59:10 -142.564817 0.4182 BFGS: 318 16:59:11 -142.573975 0.4171 BFGS: 319 16:59:12 -142.583101 0.4160 BFGS: 320 16:59:12 -142.592197 0.4148 BFGS: 321 16:59:13 -142.601261 0.4203 BFGS: 322 16:59:14 -142.610293 0.4258 BFGS: 323 16:59:15 -142.619294 0.4313 BFGS: 324 16:59:15 -142.628262 0.4369 BFGS: 325 16:59:16 -142.637199 0.4425 BFGS: 326 16:59:17 -142.646103 0.4482 BFGS: 327 16:59:17 -142.654974 0.4539 BFGS: 328 16:59:18 -142.663812 0.4597 BFGS: 329 16:59:19 -142.672618 0.4655 BFGS: 330 16:59:20 -142.681391 0.4713 BFGS: 331 16:59:21 -142.690131 0.4772 BFGS: 332 16:59:21 -142.698838 0.4831 BFGS: 333 16:59:22 -142.707513 0.4890 BFGS: 334 16:59:23 -142.716154 0.4950 BFGS: 335 16:59:24 -142.724762 0.5010 BFGS: 336 16:59:25 -142.733337 0.5070 BFGS: 337 16:59:26 -142.741879 0.5131 BFGS: 338 16:59:26 -142.750388 0.5192 BFGS: 339 16:59:27 -142.758865 0.5253 BFGS: 340 16:59:28 -142.767309 0.5315 BFGS: 341 16:59:28 -142.775721 0.5377 BFGS: 342 16:59:29 -142.784100 0.5439 BFGS: 343 16:59:30 -142.792446 0.5501 BFGS: 344 16:59:31 -142.800761 0.5564 BFGS: 345 16:59:32 -142.809044 0.5626 BFGS: 346 16:59:32 -142.817296 0.5689 BFGS: 347 16:59:33 -142.825516 0.5752 BFGS: 348 16:59:34 -142.833705 0.5816 BFGS: 349 16:59:36 -142.841863 0.5879 BFGS: 350 16:59:36 -142.849991 0.5942 BFGS: 351 16:59:37 -142.858089 0.6006 BFGS: 352 16:59:38 -142.866158 0.6069 BFGS: 353 16:59:39 -142.874196 0.6133 BFGS: 354 16:59:39 -142.882206 0.6196 BFGS: 355 16:59:40 -142.890188 0.6260 BFGS: 356 16:59:41 -142.898141 0.6323 BFGS: 357 16:59:42 -142.906067 0.6387 BFGS: 358 16:59:42 -142.913966 0.6450 BFGS: 359 16:59:43 -142.921839 0.6513 BFGS: 360 16:59:44 -142.929685 0.6576 BFGS: 361 16:59:44 -142.937506 0.6639 BFGS: 362 16:59:46 -142.945303 0.6701 BFGS: 363 16:59:48 -142.953075 0.6763 BFGS: 364 16:59:49 -142.960823 0.6825 BFGS: 365 16:59:49 -142.968549 0.6887 BFGS: 366 16:59:50 -142.976253 0.6948 BFGS: 367 16:59:50 -142.983936 0.7009 BFGS: 368 16:59:51 -142.991597 0.7069 BFGS: 369 16:59:51 -142.999239 0.7129 BFGS: 370 16:59:51 -143.006863 0.7188 BFGS: 371 16:59:52 -143.014468 0.7247 BFGS: 372 16:59:52 -143.022055 0.7305 BFGS: 373 16:59:53 -143.029627 0.7363 BFGS: 374 16:59:53 -143.037183 0.7420 BFGS: 375 16:59:54 -143.044725 0.7476 BFGS: 376 16:59:55 -143.052254 0.7532 BFGS: 377 16:59:56 -143.059771 0.7586 BFGS: 378 16:59:56 -143.067277 0.7640 BFGS: 379 16:59:57 -143.074773 0.7693 BFGS: 380 16:59:58 -143.082261 0.7745 BFGS: 381 16:59:59 -143.089741 0.7796 BFGS: 382 16:59:59 -143.097217 0.7847 BFGS: 383 17:00:00 -143.104688 0.7896 BFGS: 384 17:00:01 -143.112157 0.7944 BFGS: 385 17:00:01 -143.119625 0.7991 BFGS: 386 17:00:02 -143.127095 0.8037 BFGS: 387 17:00:02 -143.134569 0.8082 BFGS: 388 17:00:03 -143.142047 0.8126 BFGS: 389 17:00:03 -143.149534 0.8168 BFGS: 390 17:00:04 -143.157032 0.8210 BFGS: 391 17:00:05 -143.164543 0.8250 BFGS: 392 17:00:05 -143.172071 0.8289 BFGS: 393 17:00:06 -143.179519 0.8326 BFGS: 394 17:00:06 -143.183241 0.8409 BFGS: 395 17:00:07 -143.190480 0.8441 BFGS: 396 17:00:08 -143.197644 0.8472 BFGS: 397 17:00:08 -143.204740 0.8502 BFGS: 398 17:00:09 -143.211775 0.8530 BFGS: 399 17:00:09 -143.218753 0.8557 BFGS: 400 17:00:10 -143.225681 0.8583 BFGS: 401 17:00:11 -143.232566 0.8607 BFGS: 402 17:00:12 -143.239414 0.8630 BFGS: 403 17:00:12 -143.246232 0.8652 BFGS: 404 17:00:13 -143.253028 0.8673 BFGS: 405 17:00:14 -143.259807 0.8693 BFGS: 406 17:00:14 -143.266578 0.8713 BFGS: 407 17:00:15 -143.273348 0.8731 BFGS: 408 17:00:16 -143.279253 0.8764 BFGS: 409 17:00:17 -143.282936 0.8818 BFGS: 410 17:00:17 -143.289744 0.8834 BFGS: 411 17:00:18 -143.296591 0.8851 BFGS: 412 17:00:19 -143.303484 0.8867 BFGS: 413 17:00:20 -143.310433 0.8885 BFGS: 414 17:00:21 -143.317447 0.8902 BFGS: 415 17:00:21 -143.324537 0.8921 BFGS: 416 17:00:22 -143.331713 0.8941 BFGS: 417 17:00:23 -143.338984 0.8962 BFGS: 418 17:00:24 -143.346362 0.8985 BFGS: 419 17:00:25 -143.353858 0.9009 BFGS: 420 17:00:26 -143.361483 0.9035 BFGS: 421 17:00:27 -143.361931 0.9149 BFGS: 422 17:00:27 -143.369907 0.9177 BFGS: 423 17:00:28 -143.378057 0.9208 BFGS: 424 17:00:28 -143.386393 0.9242 BFGS: 425 17:00:29 -143.394927 0.9279 BFGS: 426 17:00:30 -143.403667 0.9320 BFGS: 427 17:00:30 -143.412625 0.9364 BFGS: 428 17:00:31 -143.421811 0.9412 BFGS: 429 17:00:32 -143.431234 0.9463 BFGS: 430 17:00:33 -143.440903 0.9518 BFGS: 431 17:00:34 -143.450825 0.9576 BFGS: 432 17:00:34 -143.461009 0.9638 BFGS: 433 17:00:35 -143.471460 0.9703 BFGS: 434 17:00:36 -143.482184 0.9771 BFGS: 435 17:00:37 -143.493185 0.9841 BFGS: 436 17:00:37 -143.504466 0.9914 BFGS: 437 17:00:38 -143.516030 0.9990 BFGS: 438 17:00:38 -143.527877 1.0067 BFGS: 439 17:00:39 -143.539876 0.9301 BFGS: 440 17:00:40 -143.551019 0.8882 BFGS: 441 17:00:40 -143.562781 0.8749 BFGS: 442 17:00:41 -143.574809 0.8653 BFGS: 443 17:00:41 -143.587106 0.8568 BFGS: 444 17:00:42 -143.599701 0.8484 BFGS: 445 17:00:43 -143.612620 0.8395 BFGS: 446 17:00:44 -143.625897 0.8298 BFGS: 447 17:00:45 -143.639565 0.8189 BFGS: 448 17:00:46 -143.653660 0.8066 BFGS: 449 17:00:47 -143.668224 0.7923 BFGS: 450 17:00:47 -143.683301 0.7756 BFGS: 451 17:00:47 -143.698947 0.7558 BFGS: 452 17:00:47 -143.714138 0.7339 BFGS: 453 17:00:48 -143.728062 0.7109 BFGS: 454 17:00:48 -143.740885 0.6870 BFGS: 455 17:00:49 -143.752845 0.6621 BFGS: 456 17:00:49 -143.764061 0.6364 BFGS: 457 17:00:50 -143.774357 0.6099 BFGS: 458 17:00:51 -143.775764 0.5631 BFGS: 459 17:00:53 -143.787765 0.5303 BFGS: 460 17:00:54 -143.797274 0.5004 BFGS: 461 17:00:55 -143.805424 0.4721 BFGS: 462 17:00:56 -143.813331 0.4436 BFGS: 463 17:00:57 -143.820973 0.4150 BFGS: 464 17:00:58 -143.828484 0.3865 BFGS: 465 17:00:59 -143.835934 0.3583 BFGS: 466 17:00:59 -143.843389 0.3304 BFGS: 467 17:01:01 -143.856661 0.2942 BFGS: 468 17:01:02 -143.867887 0.2936 BFGS: 469 17:01:03 -143.875050 0.2983 BFGS: 470 17:01:03 -143.881571 0.3022 BFGS: 471 17:01:04 -143.887609 0.3054 BFGS: 472 17:01:05 -143.893274 0.3077 BFGS: 473 17:01:06 -143.898642 0.3094 BFGS: 474 17:01:07 -143.903766 0.3104 BFGS: 475 17:01:07 -143.908685 0.3106 BFGS: 476 17:01:08 -143.913430 0.3102 BFGS: 477 17:01:09 -143.918025 0.3091 BFGS: 478 17:01:10 -143.922491 0.3073 BFGS: 479 17:01:11 -143.926847 0.3048 BFGS: 480 17:01:12 -143.931112 0.3015 BFGS: 481 17:01:13 -143.935444 0.2975 BFGS: 482 17:01:14 -143.939586 0.2927 BFGS: 483 17:01:15 -143.943704 0.2870 BFGS: 484 17:01:15 -143.947828 0.2803 BFGS: 485 17:01:16 -143.951996 0.2726 BFGS: 486 17:01:17 -143.956256 0.2636 BFGS: 487 17:01:17 -143.960672 0.2533 BFGS: 488 17:01:18 -143.965332 0.2414 BFGS: 489 17:01:19 -143.969957 0.2285 BFGS: 490 17:01:20 -143.973991 0.2169 BFGS: 491 17:01:20 -143.977678 0.2062 BFGS: 492 17:01:21 -143.981163 0.1964 BFGS: 493 17:01:22 -143.984533 0.1874 BFGS: 494 17:01:23 -143.987839 0.1790 BFGS: 495 17:01:24 -143.991113 0.1712 BFGS: 496 17:01:25 -143.994372 0.1639 BFGS: 497 17:01:26 -143.997626 0.1570 BFGS: 498 17:01:27 -144.000882 0.1506 BFGS: 499 17:01:27 -144.004142 0.1445 BFGS: 500 17:01:28 -144.007407 0.1388 BFGS: 501 17:01:28 -144.010676 0.1334 BFGS: 502 17:01:29 -144.013949 0.1283 BFGS: 503 17:01:29 -144.017224 0.1235 BFGS: 504 17:01:30 -144.020499 0.1189 BFGS: 505 17:01:31 -144.023772 0.1146 BFGS: 506 17:01:31 -144.027041 0.1106 BFGS: 507 17:01:32 -144.030303 0.1097 BFGS: 508 17:01:33 -144.033556 0.1093 BFGS: 509 17:01:33 -144.036797 0.1087 BFGS: 510 17:01:34 -144.040024 0.1081 BFGS: 511 17:01:35 -144.043152 0.0985 BFGS: 512 17:01:35 -144.046360 0.0989 BFGS: 513 17:01:36 -144.049537 0.0989 BFGS: 514 17:01:37 -144.052681 0.0987 BFGS: 515 17:01:38 -144.055788 0.0982 BFGS: 516 17:01:38 -144.058855 0.0975 BFGS: 517 17:01:39 -144.061881 0.0967 BFGS: 518 17:01:39 -144.064863 0.0956 BFGS: 519 17:01:40 -144.067801 0.0945 BFGS: 520 17:01:40 -144.070692 0.0932 BFGS: 521 17:01:41 -144.073535 0.0918 BFGS: 522 17:01:42 -144.076331 0.0903 BFGS: 523 17:01:42 -144.079076 0.0887 BFGS: 524 17:01:43 -144.081772 0.0871 BFGS: 525 17:01:43 -144.084416 0.0853 BFGS: 526 17:01:44 -144.087009 0.0835 BFGS: 527 17:01:44 -144.089550 0.0817 BFGS: 528 17:01:45 -144.092038 0.0798 BFGS: 529 17:01:46 -144.094473 0.0779 BFGS: 530 17:01:46 -144.096855 0.0759 BFGS: 531 17:01:47 -144.099183 0.0739 BFGS: 532 17:01:47 -144.101456 0.0718 BFGS: 533 17:01:48 -144.103676 0.0698 BFGS: 534 17:01:48 -144.105841 0.0676 BFGS: 535 17:01:49 -144.107951 0.0655 BFGS: 536 17:01:49 -144.110007 0.0634 BFGS: 537 17:01:50 -144.112007 0.0612 BFGS: 538 17:01:51 -144.113952 0.0590 BFGS: 539 17:01:51 -144.115841 0.0568 BFGS: 540 17:01:52 -144.117675 0.0546 BFGS: 541 17:01:53 -144.119453 0.0524 BFGS: 542 17:01:53 -144.121176 0.0501 BFGS: 543 17:01:54 -144.122843 0.0479 BFGS: 544 17:01:54 -144.124453 0.0457 BFGS: 545 17:01:55 -144.126008 0.0434 BFGS: 546 17:01:55 -144.127507 0.0426 BFGS: 547 17:01:56 -144.128950 0.0422 BFGS: 548 17:01:56 -144.130337 0.0418 BFGS: 549 17:01:57 -144.131669 0.0414 BFGS: 550 17:01:57 -144.132944 0.0409 BFGS: 551 17:01:58 -144.134164 0.0405 BFGS: 552 17:01:59 -144.135327 0.0400 BFGS: 553 17:02:00 -144.136436 0.0396 BFGS: 554 17:02:01 -144.137489 0.0391 BFGS: 555 17:02:02 -144.138486 0.0386 BFGS: 556 17:02:02 -144.139429 0.0380 BFGS: 557 17:02:03 -144.140316 0.0375 BFGS: 558 17:02:04 -144.141149 0.0369 BFGS: 559 17:02:05 -144.141927 0.0363 BFGS: 560 17:02:05 -144.142652 0.0356 BFGS: 561 17:02:06 -144.143322 0.0349 BFGS: 562 17:02:07 -144.143939 0.0341 BFGS: 563 17:02:07 -144.144503 0.0333 BFGS: 564 17:02:08 -144.145014 0.0324 BFGS: 565 17:02:09 -144.145474 0.0315 BFGS: 566 17:02:10 -144.145882 0.0304 BFGS: 567 17:02:10 -144.146239 0.0293 BFGS: 568 17:02:11 -144.146547 0.0280 BFGS: 569 17:02:12 -144.146807 0.0266 BFGS: 570 17:02:12 -144.147020 0.0249 BFGS: 571 17:02:13 -144.147188 0.0230 BFGS: 572 17:02:14 -144.147317 0.0206 BFGS: 573 17:02:15 -144.147415 0.0206 BFGS: 574 17:02:16 -144.147493 0.0207 BFGS: 575 17:02:17 -144.147607 0.0209 BFGS: 576 17:02:17 -144.147779 0.0211 BFGS: 577 17:02:18 -144.147906 0.0211 BFGS: 578 17:02:18 -144.147960 0.0208 BFGS: 579 17:02:19 -144.147983 0.0204 BFGS: 580 17:02:19 -144.148003 0.0198 BFGS: 581 17:02:20 -144.148042 0.0186 BFGS: 582 17:02:21 -144.148096 0.0170 BFGS: 583 17:02:22 -144.148160 0.0170 BFGS: 584 17:02:22 -144.148240 0.0198 BFGS: 585 17:02:23 -144.148371 0.0202 BFGS: 586 17:02:23 -144.148590 0.0188 BFGS: 587 17:02:24 -144.148860 0.0176 BFGS: 588 17:02:25 -144.149063 0.0175 BFGS: 589 17:02:25 -144.149255 0.0175 BFGS: 590 17:02:26 -144.149455 0.0173 BFGS: 591 17:02:27 -144.149683 0.0170 BFGS: 592 17:02:27 -144.149968 0.0170 BFGS: 593 17:02:28 -144.150384 0.0198 BFGS: 594 17:02:29 -144.150766 0.0242 BFGS: 595 17:02:30 -144.151147 0.0275 BFGS: 596 17:02:31 -144.151420 0.0283 BFGS: 597 17:02:31 -144.151678 0.0274 BFGS: 598 17:02:33 -144.151938 0.0252 BFGS: 599 17:02:33 -144.152204 0.0214 BFGS: 600 17:02:33 -144.152475 0.0188 BFGS: 601 17:02:34 -144.152729 0.0165 BFGS: 602 17:02:34 -144.152817 0.0134 BFGS: 603 17:02:35 -144.152905 0.0072 BFGS: 604 17:02:35 -144.152911 0.0051 BFGS: 605 17:02:36 -144.152908 0.0036 BFGS: 606 17:02:36 -144.152901 0.0021 BFGS: 607 17:02:37 -144.152895 0.0011 BFGS: 608 17:02:38 -144.152894 0.0005 BFGS: 609 17:02:39 -144.152894 0.0002 BFGS: 610 17:02:40 -144.152894 0.0001 BFGS: 611 17:02:40 -144.152894 0.0000 BFGS: 612 17:02:41 -144.152894 0.0000 BFGS: 613 17:02:42 -144.152894 0.0000 BFGS: 614 17:02:43 -144.152894 0.0000 BFGS: 615 17:02:43 -144.152894 0.0000 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