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_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_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 19:40:39 -92.769003 16.6982 BFGS: 1 19:40:40 -101.946656 5.6854 BFGS: 2 19:40:40 -104.074068 4.3797 BFGS: 3 19:40:41 -105.064080 4.1428 BFGS: 4 19:40:42 -105.789586 4.0238 BFGS: 5 19:40:43 -106.396081 3.8830 BFGS: 6 19:40:44 -106.939184 3.7506 BFGS: 7 19:40:44 -107.437049 3.6199 BFGS: 8 19:40:46 -107.899870 3.4908 BFGS: 9 19:40:47 -108.332771 3.3623 BFGS: 10 19:40:48 -108.732362 3.2137 BFGS: 11 19:40:49 -109.130359 3.1187 BFGS: 12 19:40:50 -109.512424 3.0230 BFGS: 13 19:40:51 -109.877999 2.9337 BFGS: 14 19:40:52 -110.226749 2.8470 BFGS: 15 19:40:53 -110.559101 2.7518 BFGS: 16 19:40:54 -110.859887 2.6686 BFGS: 17 19:40:55 -111.153743 2.5778 BFGS: 18 19:40:57 -111.429670 2.4744 BFGS: 19 19:40:58 -111.686806 2.3783 BFGS: 20 19:41:00 -111.932576 2.2860 BFGS: 21 19:41:00 -112.169623 2.1982 BFGS: 22 19:41:02 -112.399303 2.1153 BFGS: 23 19:41:04 -112.622161 2.0372 BFGS: 24 19:41:06 -112.838324 1.9636 BFGS: 25 19:41:07 -113.047843 1.8938 BFGS: 26 19:41:08 -113.250836 1.8277 BFGS: 27 19:41:09 -113.366010 1.7750 BFGS: 28 19:41:11 -113.559021 1.7180 BFGS: 29 19:41:12 -113.746572 1.6606 BFGS: 30 19:41:13 -113.928805 1.6056 BFGS: 31 19:41:14 -114.105903 1.5531 BFGS: 32 19:41:15 -114.277953 1.5028 BFGS: 33 19:41:17 -114.445647 1.4546 BFGS: 34 19:41:18 -114.608420 1.4083 BFGS: 35 19:41:19 -114.766817 1.3638 BFGS: 36 19:41:21 -114.920864 1.3208 BFGS: 37 19:41:22 -115.070786 1.2793 BFGS: 38 19:41:23 -115.216707 1.2619 BFGS: 39 19:41:25 -115.358740 1.2469 BFGS: 40 19:41:27 -115.496990 1.2309 BFGS: 41 19:41:29 -115.631552 1.2141 BFGS: 42 19:41:31 -115.762513 1.1964 BFGS: 43 19:41:32 -115.889956 1.1779 BFGS: 44 19:41:34 -116.013956 1.1585 BFGS: 45 19:41:34 -116.134586 1.1382 BFGS: 46 19:41:37 -116.257539 1.1053 BFGS: 47 19:41:38 -116.371465 1.0835 BFGS: 48 19:41:39 -116.486460 1.0481 BFGS: 49 19:41:40 -116.593824 1.0226 BFGS: 50 19:41:40 -116.697243 0.9987 BFGS: 51 19:41:40 -116.795725 0.9678 BFGS: 52 19:41:41 -116.892766 0.9410 BFGS: 53 19:41:42 -116.986979 0.9126 BFGS: 54 19:41:43 -117.078197 0.8822 BFGS: 55 19:41:44 -117.166753 0.8508 BFGS: 56 19:41:45 -117.252670 0.8183 BFGS: 57 19:41:46 -117.335856 0.7837 BFGS: 58 19:41:47 -117.415913 0.7409 BFGS: 59 19:41:49 -117.487314 0.6264 BFGS: 60 19:41:50 -117.552378 0.5880 BFGS: 61 19:41:51 -117.617727 0.5668 BFGS: 62 19:41:52 -117.680938 0.5593 BFGS: 63 19:41:53 -117.742491 0.5492 BFGS: 64 19:41:54 -117.802603 0.5362 BFGS: 65 19:41:55 -117.781861 0.5325 BFGS: 66 19:41:56 -117.840348 0.5261 BFGS: 67 19:41:57 -117.897020 0.5236 BFGS: 68 19:41:58 -117.951634 0.5267 BFGS: 69 19:41:59 -118.003898 0.5373 BFGS: 70 19:42:00 -118.054155 0.5560 BFGS: 71 19:42:01 -118.100629 0.5846 BFGS: 72 19:42:02 -118.143841 0.6219 BFGS: 73 19:42:04 -118.183774 0.6659 BFGS: 74 19:42:05 -118.220881 0.7129 BFGS: 75 19:42:07 -118.256188 0.7582 BFGS: 76 19:42:09 -118.290920 0.7983 BFGS: 77 19:42:11 -118.326034 0.8324 BFGS: 78 19:42:11 -118.362187 0.8607 BFGS: 79 19:42:11 -118.399803 0.8841 BFGS: 80 19:42:12 -118.439326 0.9043 BFGS: 81 19:42:13 -118.480642 0.9223 BFGS: 82 19:42:14 -118.523751 0.9389 BFGS: 83 19:42:15 -118.568561 0.9547 BFGS: 84 19:42:16 -118.614921 0.9699 BFGS: 85 19:42:17 -118.662651 0.9848 BFGS: 86 19:42:18 -118.711446 0.9994 BFGS: 87 19:42:19 -118.760625 1.0133 BFGS: 88 19:42:20 -118.810007 1.0254 BFGS: 89 19:42:22 -118.859987 1.0372 BFGS: 90 19:42:23 -118.910279 1.0482 BFGS: 91 19:42:24 -118.960849 1.0582 BFGS: 92 19:42:27 -119.011659 1.0672 BFGS: 93 19:42:27 -119.062668 1.0750 BFGS: 94 19:42:28 -119.113831 1.0817 BFGS: 95 19:42:29 -119.165105 1.0872 BFGS: 96 19:42:31 -119.216443 1.0916 BFGS: 97 19:42:33 -119.267745 1.0949 BFGS: 98 19:42:35 -119.318584 1.0972 BFGS: 99 19:42:35 -119.369982 1.0975 BFGS: 100 19:42:37 -119.419816 1.0978 BFGS: 101 19:42:38 -119.468992 1.0972 BFGS: 102 19:42:40 -119.517477 1.0959 BFGS: 103 19:42:41 -119.565267 1.0938 BFGS: 104 19:42:42 -119.612297 1.0912 BFGS: 105 19:42:44 -119.658577 1.0880 BFGS: 106 19:42:44 -119.704098 1.0843 BFGS: 107 19:42:45 -119.748856 1.0802 BFGS: 108 19:42:46 -119.792852 1.0757 BFGS: 109 19:42:48 -119.836100 1.0708 BFGS: 110 19:42:49 -119.878587 1.0657 BFGS: 111 19:42:50 -119.921307 1.0595 BFGS: 112 19:42:51 -119.962311 1.0535 BFGS: 113 19:42:53 -120.002578 1.0474 BFGS: 114 19:42:54 -120.042775 1.0395 BFGS: 115 19:42:55 -120.081742 1.0293 BFGS: 116 19:42:57 -120.119790 1.0235 BFGS: 117 19:42:57 -120.157214 1.0174 BFGS: 118 19:42:58 -120.194026 1.0108 BFGS: 119 19:43:00 -120.230235 1.0037 BFGS: 120 19:43:01 -120.265848 0.9962 BFGS: 121 19:43:02 -120.300859 0.9883 BFGS: 122 19:43:04 -120.335296 0.9797 BFGS: 123 19:43:04 -120.369177 0.9707 BFGS: 124 19:43:05 -120.402511 0.9613 BFGS: 125 19:43:07 -120.435306 0.9514 BFGS: 126 19:43:09 -120.467569 0.9410 BFGS: 127 19:43:11 -120.499306 0.9303 BFGS: 128 19:43:13 -120.532483 0.9183 BFGS: 129 19:43:14 -120.563273 0.9063 BFGS: 130 19:43:15 -120.593530 0.8939 BFGS: 131 19:43:16 -120.623256 0.8811 BFGS: 132 19:43:18 -120.652454 0.8678 BFGS: 133 19:43:20 -120.681126 0.8542 BFGS: 134 19:43:22 -120.709272 0.8401 BFGS: 135 19:43:23 -120.736889 0.8256 BFGS: 136 19:43:25 -120.763976 0.8107 BFGS: 137 19:43:26 -120.790531 0.7954 BFGS: 138 19:43:27 -120.816549 0.7797 BFGS: 139 19:43:28 -120.842026 0.7637 BFGS: 140 19:43:29 -120.866959 0.7473 BFGS: 141 19:43:30 -120.891342 0.7305 BFGS: 142 19:43:31 -120.915171 0.7135 BFGS: 143 19:43:32 -120.938440 0.6961 BFGS: 144 19:43:33 -120.961144 0.6785 BFGS: 145 19:43:35 -120.983279 0.6606 BFGS: 146 19:43:36 -121.005024 0.6423 BFGS: 147 19:43:36 -121.029525 0.6278 BFGS: 148 19:43:37 -121.050071 0.6196 BFGS: 149 19:43:39 -121.071111 0.6113 BFGS: 150 19:43:40 -121.090465 0.6030 BFGS: 151 19:43:41 -121.109198 0.5945 BFGS: 152 19:43:43 -121.127317 0.5861 BFGS: 153 19:43:44 -121.144824 0.5776 BFGS: 154 19:43:46 -121.161726 0.5691 BFGS: 155 19:43:47 -121.178027 0.5605 BFGS: 156 19:43:48 -121.193731 0.5519 BFGS: 157 19:43:49 -121.208841 0.5432 BFGS: 158 19:43:50 -121.223371 0.5345 BFGS: 159 19:43:51 -121.237324 0.5258 BFGS: 160 19:43:52 -121.250812 0.5178 BFGS: 161 19:43:53 -121.263824 0.5092 BFGS: 162 19:43:53 -121.276277 0.5006 BFGS: 163 19:43:54 -121.288181 0.4919 BFGS: 164 19:43:55 -121.299548 0.4832 BFGS: 165 19:43:56 -121.310364 0.4746 BFGS: 166 19:43:57 -121.320607 0.4660 BFGS: 167 19:43:58 -121.330298 0.4576 BFGS: 168 19:43:58 -121.339462 0.4492 BFGS: 169 19:43:59 -121.348122 0.4410 BFGS: 170 19:44:00 -121.356304 0.4328 BFGS: 171 19:44:02 -121.364034 0.4248 BFGS: 172 19:44:02 -121.371338 0.4169 BFGS: 173 19:44:04 -121.378243 0.4092 BFGS: 174 19:44:05 -121.384778 0.4017 BFGS: 175 19:44:07 -121.390970 0.3943 BFGS: 176 19:44:09 -121.396848 0.3871 BFGS: 177 19:44:09 -121.402441 0.3801 BFGS: 178 19:44:11 -121.407779 0.3732 BFGS: 179 19:44:12 -121.412890 0.3666 BFGS: 180 19:44:13 -121.417803 0.3602 BFGS: 181 19:44:14 -121.422548 0.3541 BFGS: 182 19:44:15 -121.427152 0.3481 BFGS: 183 19:44:17 -121.431644 0.3424 BFGS: 184 19:44:17 -121.436050 0.3369 BFGS: 185 19:44:18 -121.440397 0.3316 BFGS: 186 19:44:19 -121.444711 0.3266 BFGS: 187 19:44:20 -121.449015 0.3271 BFGS: 188 19:44:21 -121.453331 0.3322 BFGS: 189 19:44:21 -121.457683 0.3370 BFGS: 190 19:44:22 -121.462088 0.3417 BFGS: 191 19:44:23 -121.466566 0.3461 BFGS: 192 19:44:24 -121.471134 0.3502 BFGS: 193 19:44:24 -121.475805 0.3542 BFGS: 194 19:44:26 -121.480595 0.3579 BFGS: 195 19:44:27 -121.485513 0.3614 BFGS: 196 19:44:28 -121.490572 0.3647 BFGS: 197 19:44:29 -121.495779 0.3679 BFGS: 198 19:44:31 -121.501142 0.3708 BFGS: 199 19:44:32 -121.506667 0.3735 BFGS: 200 19:44:33 -121.512359 0.3761 BFGS: 201 19:44:34 -121.518222 0.3785 BFGS: 202 19:44:36 -121.524260 0.3807 BFGS: 203 19:44:37 -121.530473 0.3828 BFGS: 204 19:44:37 -121.536864 0.3847 BFGS: 205 19:44:38 -121.543434 0.3865 BFGS: 206 19:44:39 -121.550181 0.3881 BFGS: 207 19:44:40 -121.557107 0.3896 BFGS: 208 19:44:43 -121.564209 0.3910 BFGS: 209 19:44:43 -121.571486 0.3922 BFGS: 210 19:44:45 -121.578938 0.3934 BFGS: 211 19:44:46 -121.586561 0.3944 BFGS: 212 19:44:47 -121.594354 0.3954 BFGS: 213 19:44:48 -121.602314 0.3962 BFGS: 214 19:44:49 -121.610439 0.3970 BFGS: 215 19:44:49 -121.618726 0.3977 BFGS: 216 19:44:50 -121.627172 0.3982 BFGS: 217 19:44:51 -121.635776 0.3987 BFGS: 218 19:44:52 -121.644532 0.3992 BFGS: 219 19:44:54 -121.653440 0.3995 BFGS: 220 19:44:55 -121.662496 0.3998 BFGS: 221 19:44:56 -121.671697 0.4001 BFGS: 222 19:44:57 -121.681040 0.4003 BFGS: 223 19:44:59 -121.690522 0.4004 BFGS: 224 19:45:00 -121.700141 0.4005 BFGS: 225 19:45:02 -121.709893 0.4005 BFGS: 226 19:45:03 -121.719776 0.4005 BFGS: 227 19:45:05 -121.729787 0.4004 BFGS: 228 19:45:06 -121.739923 0.4003 BFGS: 229 19:45:07 -121.750182 0.4001 BFGS: 230 19:45:09 -121.760561 0.4000 BFGS: 231 19:45:10 -121.771058 0.3997 BFGS: 232 19:45:10 -121.781670 0.3995 BFGS: 233 19:45:12 -121.792395 0.3992 BFGS: 234 19:45:15 -121.803230 0.3989 BFGS: 235 19:45:16 -121.814173 0.3986 BFGS: 236 19:45:17 -121.825222 0.3982 BFGS: 237 19:45:19 -121.836374 0.3979 BFGS: 238 19:45:20 -121.847628 0.3975 BFGS: 239 19:45:21 -121.858982 0.3970 BFGS: 240 19:45:22 -121.870432 0.3966 BFGS: 241 19:45:22 -121.881979 0.3962 BFGS: 242 19:45:24 -121.893619 0.3957 BFGS: 243 19:45:24 -121.905350 0.3952 BFGS: 244 19:45:25 -121.917172 0.3948 BFGS: 245 19:45:26 -121.929082 0.3943 BFGS: 246 19:45:26 -121.941078 0.3938 BFGS: 247 19:45:27 -121.953159 0.3933 BFGS: 248 19:45:28 -121.965324 0.3927 BFGS: 249 19:45:28 -121.977570 0.3922 BFGS: 250 19:45:29 -121.989890 0.3917 BFGS: 251 19:45:30 -122.002309 0.3912 BFGS: 252 19:45:31 -122.014806 0.3906 BFGS: 253 19:45:32 -122.027379 0.3901 BFGS: 254 19:45:32 -122.040026 0.3895 BFGS: 255 19:45:33 -122.052747 0.3890 BFGS: 256 19:45:34 -122.065540 0.3884 BFGS: 257 19:45:35 -122.078404 0.3879 BFGS: 258 19:45:36 -122.091336 0.3873 BFGS: 259 19:45:38 -122.104337 0.3868 BFGS: 260 19:45:40 -122.117405 0.3862 BFGS: 261 19:45:41 -122.130539 0.3857 BFGS: 262 19:45:42 -122.143737 0.3851 BFGS: 263 19:45:42 -122.157000 0.3846 BFGS: 264 19:45:43 -122.170325 0.3840 BFGS: 265 19:45:44 -122.183712 0.3835 BFGS: 266 19:45:45 -122.197161 0.3829 BFGS: 267 19:45:46 -122.210669 0.3824 BFGS: 268 19:45:47 -122.224237 0.3819 BFGS: 269 19:45:48 -122.237862 0.3813 BFGS: 270 19:45:49 -122.251546 0.3808 BFGS: 271 19:45:49 -122.265286 0.3803 BFGS: 272 19:45:52 -122.279081 0.3798 BFGS: 273 19:45:54 -122.292932 0.3793 BFGS: 274 19:45:55 -122.306836 0.3788 BFGS: 275 19:45:56 -122.320794 0.3782 BFGS: 276 19:45:58 -122.334804 0.3778 BFGS: 277 19:46:00 -122.348865 0.3773 BFGS: 278 19:46:03 -122.362978 0.3768 BFGS: 279 19:46:04 -122.377140 0.3763 BFGS: 280 19:46:05 -122.391352 0.3758 BFGS: 281 19:46:06 -122.405611 0.3754 BFGS: 282 19:46:08 -122.419919 0.3749 BFGS: 283 19:46:11 -122.434273 0.3744 BFGS: 284 19:46:13 -122.448673 0.3740 BFGS: 285 19:46:15 -122.463117 0.3735 BFGS: 286 19:46:16 -122.477606 0.3731 BFGS: 287 19:46:17 -122.492139 0.3727 BFGS: 288 19:46:18 -122.506713 0.3722 BFGS: 289 19:46:19 -122.521330 0.3718 BFGS: 290 19:46:20 -122.535987 0.3714 BFGS: 291 19:46:21 -122.550683 0.3710 BFGS: 292 19:46:21 -122.565419 0.3706 BFGS: 293 19:46:22 -122.580193 0.3702 BFGS: 294 19:46:23 -122.595003 0.3698 BFGS: 295 19:46:23 -122.609850 0.3694 BFGS: 296 19:46:26 -122.624732 0.3690 BFGS: 297 19:46:28 -122.639648 0.3686 BFGS: 298 19:46:29 -122.654597 0.3683 BFGS: 299 19:46:31 -122.669579 0.3679 BFGS: 300 19:46:32 -122.684592 0.3675 BFGS: 301 19:46:34 -122.699636 0.3672 BFGS: 302 19:46:35 -122.714709 0.3668 BFGS: 303 19:46:37 -122.729810 0.3665 BFGS: 304 19:46:38 -122.744939 0.3661 BFGS: 305 19:46:39 -122.760095 0.3658 BFGS: 306 19:46:40 -122.775275 0.3655 BFGS: 307 19:46:40 -122.790480 0.3651 BFGS: 308 19:46:41 -122.805709 0.3648 BFGS: 309 19:46:42 -122.820960 0.3645 BFGS: 310 19:46:43 -122.836232 0.3642 BFGS: 311 19:46:44 -122.851524 0.3638 BFGS: 312 19:46:45 -122.866835 0.3635 BFGS: 313 19:46:47 -122.882165 0.3632 BFGS: 314 19:46:48 -122.897511 0.3629 BFGS: 315 19:46:49 -122.912873 0.3626 BFGS: 316 19:46:50 -122.928250 0.3623 BFGS: 317 19:46:51 -122.943641 0.3620 BFGS: 318 19:46:52 -122.959044 0.3617 BFGS: 319 19:46:52 -122.974459 0.3614 BFGS: 320 19:46:53 -122.989884 0.3611 BFGS: 321 19:46:54 -123.005318 0.3608 BFGS: 322 19:46:56 -123.020761 0.3605 BFGS: 323 19:46:58 -123.036211 0.3602 BFGS: 324 19:46:59 -123.051667 0.3599 BFGS: 325 19:47:00 -123.067128 0.3596 BFGS: 326 19:47:01 -123.082593 0.3594 BFGS: 327 19:47:02 -123.098061 0.3591 BFGS: 328 19:47:04 -123.113530 0.3588 BFGS: 329 19:47:05 -123.129001 0.3585 BFGS: 330 19:47:06 -123.144471 0.3582 BFGS: 331 19:47:07 -123.159939 0.3579 BFGS: 332 19:47:07 -123.175405 0.3576 BFGS: 333 19:47:08 -123.190868 0.3573 BFGS: 334 19:47:09 -123.206326 0.3570 BFGS: 335 19:47:10 -123.221779 0.3567 BFGS: 336 19:47:11 -123.237226 0.3564 BFGS: 337 19:47:11 -123.252664 0.3561 BFGS: 338 19:47:12 -123.268095 0.3558 BFGS: 339 19:47:13 -123.283516 0.3555 BFGS: 340 19:47:13 -123.298927 0.3552 BFGS: 341 19:47:14 -123.314327 0.3549 BFGS: 342 19:47:15 -123.329715 0.3546 BFGS: 343 19:47:16 -123.345090 0.3543 BFGS: 344 19:47:16 -123.360451 0.3540 BFGS: 345 19:47:16 -123.375797 0.3536 BFGS: 346 19:47:17 -123.391128 0.3533 BFGS: 347 19:47:18 -123.406442 0.3530 BFGS: 348 19:47:19 -123.421740 0.3526 BFGS: 349 19:47:20 -123.437019 0.3523 BFGS: 350 19:47:21 -123.452279 0.3520 BFGS: 351 19:47:21 -123.467520 0.3516 BFGS: 352 19:47:23 -123.482741 0.3513 BFGS: 353 19:47:24 -123.497941 0.3509 BFGS: 354 19:47:28 -123.513119 0.3505 BFGS: 355 19:47:29 -123.528275 0.3502 BFGS: 356 19:47:30 -123.543408 0.3498 BFGS: 357 19:47:31 -123.558517 0.3494 BFGS: 358 19:47:31 -123.573602 0.3491 BFGS: 359 19:47:32 -123.588663 0.3487 BFGS: 360 19:47:33 -123.603698 0.3483 BFGS: 361 19:47:34 -123.618706 0.3479 BFGS: 362 19:47:35 -123.633689 0.3475 BFGS: 363 19:47:36 -123.648644 0.3471 BFGS: 364 19:47:36 -123.663572 0.3467 BFGS: 365 19:47:37 -123.678472 0.3463 BFGS: 366 19:47:38 -123.693344 0.3459 BFGS: 367 19:47:38 -123.708186 0.3455 BFGS: 368 19:47:39 -123.723000 0.3450 BFGS: 369 19:47:40 -123.737784 0.3446 BFGS: 370 19:47:41 -123.752539 0.3442 BFGS: 371 19:47:43 -123.767263 0.3437 BFGS: 372 19:47:44 -123.781957 0.3433 BFGS: 373 19:47:45 -123.796620 0.3428 BFGS: 374 19:47:46 -123.811252 0.3424 BFGS: 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20:02:02 -128.306792 0.3614 BFGS: 1441 20:02:02 -128.307511 0.3586 BFGS: 1442 20:02:03 -128.308227 0.3557 BFGS: 1443 20:02:03 -128.308942 0.3529 BFGS: 1444 20:02:04 -128.309654 0.3500 BFGS: 1445 20:02:05 -128.310364 0.3472 BFGS: 1446 20:02:05 -128.311071 0.3443 BFGS: 1447 20:02:06 -128.311776 0.3414 BFGS: 1448 20:02:07 -128.312478 0.3385 BFGS: 1449 20:02:08 -128.313178 0.3356 BFGS: 1450 20:02:09 -128.313874 0.3327 BFGS: 1451 20:02:09 -128.314568 0.3298 BFGS: 1452 20:02:10 -128.315259 0.3269 BFGS: 1453 20:02:11 -128.315947 0.3240 BFGS: 1454 20:02:11 -128.316632 0.3211 BFGS: 1455 20:02:12 -128.317313 0.3181 BFGS: 1456 20:02:13 -128.317991 0.3152 BFGS: 1457 20:02:14 -128.318665 0.3123 BFGS: 1458 20:02:14 -128.319336 0.3093 BFGS: 1459 20:02:15 -128.320003 0.3064 BFGS: 1460 20:02:16 -128.320667 0.3034 BFGS: 1461 20:02:17 -128.321326 0.3004 BFGS: 1462 20:02:18 -128.321982 0.2975 BFGS: 1463 20:02:19 -128.322634 0.2945 BFGS: 1464 20:02:19 -128.323282 0.2915 BFGS: 1465 20:02:19 -128.323925 0.2886 BFGS: 1466 20:02:20 -128.324564 0.2856 BFGS: 1467 20:02:20 -128.325199 0.2826 BFGS: 1468 20:02:21 -128.325830 0.2796 BFGS: 1469 20:02:22 -128.326456 0.2766 BFGS: 1470 20:02:23 -128.327077 0.2736 BFGS: 1471 20:02:24 -128.327694 0.2707 BFGS: 1472 20:02:25 -128.328306 0.2677 BFGS: 1473 20:02:26 -128.328913 0.2647 BFGS: 1474 20:02:27 -128.329515 0.2617 BFGS: 1475 20:02:27 -128.330112 0.2587 BFGS: 1476 20:02:27 -128.330705 0.2557 BFGS: 1477 20:02:28 -128.331292 0.2527 BFGS: 1478 20:02:29 -128.331874 0.2497 BFGS: 1479 20:02:30 -128.332451 0.2467 BFGS: 1480 20:02:31 -128.333022 0.2437 BFGS: 1481 20:02:31 -128.333588 0.2407 BFGS: 1482 20:02:32 -128.334149 0.2377 BFGS: 1483 20:02:32 -128.334704 0.2347 BFGS: 1484 20:02:33 -128.335254 0.2317 BFGS: 1485 20:02:33 -128.335798 0.2287 BFGS: 1486 20:02:34 -128.336337 0.2257 BFGS: 1487 20:02:34 -128.336870 0.2227 BFGS: 1488 20:02:35 -128.337397 0.2197 BFGS: 1489 20:02:35 -128.337918 0.2167 BFGS: 1490 20:02:36 -128.338434 0.2137 BFGS: 1491 20:02:37 -128.338944 0.2107 BFGS: 1492 20:02:37 -128.339447 0.2077 BFGS: 1493 20:02:38 -128.339945 0.2047 BFGS: 1494 20:02:39 -128.340436 0.2017 BFGS: 1495 20:02:39 -128.340922 0.1987 BFGS: 1496 20:02:40 -128.341401 0.1958 BFGS: 1497 20:02:41 -128.341875 0.1928 BFGS: 1498 20:02:42 -128.342342 0.1898 BFGS: 1499 20:02:43 -128.342803 0.1868 BFGS: 1500 20:02:43 -128.343257 0.1838 BFGS: 1501 20:02:44 -128.343705 0.1808 BFGS: 1502 20:02:44 -128.344147 0.1779 BFGS: 1503 20:02:45 -128.344583 0.1749 BFGS: 1504 20:02:46 -128.345011 0.1719 BFGS: 1505 20:02:46 -128.345434 0.1690 BFGS: 1506 20:02:46 -128.345850 0.1660 BFGS: 1507 20:02:47 -128.346259 0.1630 BFGS: 1508 20:02:48 -128.346662 0.1601 BFGS: 1509 20:02:49 -128.347059 0.1571 BFGS: 1510 20:02:49 -128.347448 0.1541 BFGS: 1511 20:02:49 -128.347831 0.1512 BFGS: 1512 20:02:50 -128.348207 0.1482 BFGS: 1513 20:02:50 -128.348577 0.1453 BFGS: 1514 20:02:51 -128.348939 0.1424 BFGS: 1515 20:02:51 -128.349295 0.1394 BFGS: 1516 20:02:52 -128.349644 0.1365 BFGS: 1517 20:02:52 -128.349987 0.1335 BFGS: 1518 20:02:53 -128.350322 0.1306 BFGS: 1519 20:02:53 -128.350651 0.1277 BFGS: 1520 20:02:54 -128.350972 0.1248 BFGS: 1521 20:02:54 -128.351287 0.1218 BFGS: 1522 20:02:55 -128.351594 0.1189 BFGS: 1523 20:02:56 -128.351895 0.1160 BFGS: 1524 20:02:56 -128.352189 0.1131 BFGS: 1525 20:02:57 -128.352475 0.1102 BFGS: 1526 20:02:57 -128.352755 0.1073 BFGS: 1527 20:02:58 -128.353027 0.1044 BFGS: 1528 20:02:58 -128.353292 0.1015 BFGS: 1529 20:02:59 -128.353551 0.0986 BFGS: 1530 20:03:00 -128.353802 0.0957 BFGS: 1531 20:03:00 -128.354046 0.0929 BFGS: 1532 20:03:01 -128.354282 0.0900 BFGS: 1533 20:03:02 -128.354512 0.0871 BFGS: 1534 20:03:03 -128.354734 0.0842 BFGS: 1535 20:03:04 -128.354949 0.0814 BFGS: 1536 20:03:04 -128.355157 0.0785 BFGS: 1537 20:03:05 -128.355358 0.0757 BFGS: 1538 20:03:06 -128.355551 0.0728 BFGS: 1539 20:03:07 -128.355737 0.0700 BFGS: 1540 20:03:08 -128.355916 0.0671 BFGS: 1541 20:03:08 -128.356087 0.0643 BFGS: 1542 20:03:09 -128.356251 0.0615 BFGS: 1543 20:03:10 -128.356408 0.0586 BFGS: 1544 20:03:11 -128.356557 0.0558 BFGS: 1545 20:03:12 -128.356699 0.0530 BFGS: 1546 20:03:12 -128.356834 0.0502 BFGS: 1547 20:03:13 -128.356961 0.0474 BFGS: 1548 20:03:14 -128.357080 0.0445 BFGS: 1549 20:03:15 -128.357193 0.0417 BFGS: 1550 20:03:17 -128.357297 0.0389 BFGS: 1551 20:03:17 -128.357395 0.0361 BFGS: 1552 20:03:18 -128.357485 0.0333 BFGS: 1553 20:03:18 -128.357567 0.0305 BFGS: 1554 20:03:19 -128.357642 0.0277 BFGS: 1555 20:03:19 -128.357709 0.0249 BFGS: 1556 20:03:20 -128.357769 0.0221 BFGS: 1557 20:03:20 -128.357820 0.0193 BFGS: 1558 20:03:21 -128.357865 0.0165 BFGS: 1559 20:03:22 -128.357902 0.0137 BFGS: 1560 20:03:23 -128.357930 0.0108 BFGS: 1561 20:03:24 -128.357952 0.0080 BFGS: 1562 20:03:24 -128.357965 0.0052 BFGS: 1563 20:03:25 -128.357970 0.0023 BFGS: 1564 20:03:26 -128.357969 0.0003 BFGS: 1565 20:03:27 -128.357969 0.0003 BFGS: 1566 20:03:27 -128.357968 0.0003 BFGS: 1567 20:03:28 -128.357968 0.0002 BFGS: 1568 20:03:30 -128.357968 0.0001 BFGS: 1569 20:03:31 -128.357968 0.0000 BFGS: 1570 20:03:31 -128.357968 0.0000 BFGS: 1571 20:03:32 -128.357968 0.0000 BFGS: 1572 20:03:33 -128.357968 0.0000 BFGS: 1573 20:03:35 -128.357968 0.0000 Minimization converged after 1573 steps. Maximum force component: 5.063034881342923e-09 eV/Angstrom Maximum stress component: 2.4017908521588814e-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 4.22357291e-53 0.00000000e+00] [1.01365750e-51 5.00000000e-01 0.00000000e+00] [1.01365750e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.22357291e-53 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] [0.00000000e+00 8.26118027e-01 2.50000000e-01] [0.00000000e+00 1.73881973e-01 2.50000000e-01] [5.00000000e-01 3.26118027e-01 7.50000000e-01] [5.00000000e-01 6.73881973e-01 7.50000000e-01] [3.95810457e-36 1.73881973e-01 7.50000000e-01] [0.00000000e+00 8.26118027e-01 7.50000000e-01] [5.00000000e-01 6.73881973e-01 2.50000000e-01] [5.00000000e-01 3.26118027e-01 2.50000000e-01] [1.73881973e-01 0.00000000e+00 2.50000000e-01] [8.26118027e-01 0.00000000e+00 2.50000000e-01] [3.26118027e-01 5.00000000e-01 7.50000000e-01] [6.73881973e-01 5.00000000e-01 7.50000000e-01] [8.26118027e-01 1.22259192e-35 7.50000000e-01] [1.73881973e-01 0.00000000e+00 7.50000000e-01] [6.73881973e-01 5.00000000e-01 2.50000000e-01] [3.26118027e-01 5.00000000e-01 2.50000000e-01] [6.47843916e-01 3.52156084e-01 7.99198062e-01] [3.52156084e-01 6.47843916e-01 7.99198062e-01] [8.52156084e-01 8.52156084e-01 2.00801938e-01] [1.47843916e-01 1.47843916e-01 2.00801938e-01] [1.47843916e-01 8.52156084e-01 2.99198062e-01] [8.52156084e-01 1.47843916e-01 2.99198062e-01] [3.52156084e-01 3.52156084e-01 7.00801938e-01] [6.47843916e-01 6.47843916e-01 7.00801938e-01] [3.52156084e-01 6.47843916e-01 2.00801938e-01] [6.47843916e-01 3.52156084e-01 2.00801938e-01] [1.47843916e-01 1.47843916e-01 7.99198062e-01] [8.52156084e-01 8.52156084e-01 7.99198062e-01] [8.52156084e-01 1.47843916e-01 7.00801938e-01] [1.47843916e-01 8.52156084e-01 7.00801938e-01] [6.47843916e-01 6.47843916e-01 2.99198062e-01] [3.52156084e-01 3.52156084e-01 2.99198062e-01]] cellpar = Cell([[7.910259753196126, 1.690704282661868e-36, 0.0], [-3.0830836491522854e-36, 7.910259764024517, 0.0], [0.0, 0.0, 10.97920804309255]]) 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] [ 3.37515311e-20 -7.38892386e-21 4.36243688e-20] [ 5.36020051e-20 1.14566579e-56 5.57985057e-20] [-8.04030076e-20 -1.71849868e-56 -1.85995019e-20] [-8.04030076e-20 -1.34005013e-20 3.71990038e-20] [-1.34005013e-19 6.70025064e-21 1.85995019e-20] [-1.34005013e-20 -2.86416446e-57 1.85995019e-20] [ 8.04030076e-20 1.71849868e-56 5.57985057e-20] [-4.64952573e-20 1.29293899e-20 -3.72976263e-20] [ 2.99524544e-28 -1.84277620e-09 -2.07865632e-28] [ 9.98415147e-29 1.84277620e-09 -2.07865632e-28] [ 3.99366059e-28 -1.84277620e-09 1.38577088e-28] [ 5.99049088e-28 1.84277620e-09 -1.38577088e-28] [ 1.99683029e-28 1.84277620e-09 1.38577088e-28] [-4.99207574e-29 -1.84277620e-09 -2.07865632e-28] [ 2.99524544e-28 1.84277620e-09 6.92885440e-29] [ 1.99683029e-28 -1.84277620e-09 -2.07865632e-28] [ 5.64933681e-10 3.77525728e-28 2.29518302e-28] [-5.64933681e-10 -9.98415148e-29 9.52717480e-29] [-5.64933681e-10 5.99049089e-28 1.03932816e-28] [ 5.64933681e-10 -3.99366059e-28 2.77154176e-28] [-5.64933681e-10 -1.99683030e-28 1.38577088e-28] [ 5.64933681e-10 -7.48811361e-29 2.77154176e-28] [ 5.64933681e-10 -9.98415148e-29 3.54021154e-28] [-5.64933681e-10 -1.83083403e-28 -1.16924418e-28] [ 5.06303488e-09 5.00546365e-09 -5.95534572e-10] [-5.06303488e-09 -5.00546365e-09 -5.95534572e-10] [-5.06303488e-09 5.00546365e-09 5.95534572e-10] [ 5.06303488e-09 -5.00546365e-09 5.95534572e-10] [ 5.06303488e-09 5.00546365e-09 -5.95534572e-10] [-5.06303488e-09 -5.00546365e-09 -5.95534572e-10] [-5.06303488e-09 5.00546365e-09 5.95534572e-10] [ 5.06303488e-09 -5.00546365e-09 5.95534572e-10] [-5.06303488e-09 -5.00546365e-09 5.95534572e-10] [ 5.06303488e-09 5.00546365e-09 5.95534572e-10] [ 5.06303488e-09 -5.00546365e-09 -5.95534572e-10] [-5.06303488e-09 5.00546365e-09 -5.95534572e-10] [-5.06303488e-09 -5.00546365e-09 5.95534572e-10] [ 5.06303488e-09 5.00546365e-09 5.95534572e-10] [ 5.06303488e-09 -5.00546365e-09 -5.95534572e-10] [-5.06303488e-09 5.00546365e-09 -5.95534572e-10]] stress = [-1.57491277e-10 2.40179085e-10 -6.57663666e-11 0.00000000e+00 0.00000000e+00 8.26226031e-28] energy per atom = -2.6452964129151675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oI48_72_cdefg_k, while relaxed is A2B_tI48_140_cdej_l. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.