element(s): ['H', 'O'] AFLOW prototype label: A2B_oP36_19_6a_3a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.1191', '0.48961092', '1.026296', '0.83845746', '0.47836404', '0.96628547', '0.79578162', '0.76492415', '0.093553911', '0.46884529', '0.31664231', '0.77254463', '0.32596556', '0.39780952', '0.65311513', '0.47422216', '0.58779072', '0.28548628', '0.41136067', '0.86541171', '0.41356467', '0.74759139', '0.62405845', '0.0067511032', '0.38746532', '0.49611754', '0.74525964', '0.51092873', '0.76730654', '0.36110249'] Parameter values for parameter set 1: ['8.2589', '0.9950962', '0.48077831', '0.097305262', '0.70813356', '0.26530607', '0.051989085', '0.83803108', '0.98263773', '0.71892355', '0.5253079', '0.42594557', '0.57438272', '0.4072474', '0.35812944', '0.65035836', '0.16965877', '0.89276677', '0.77331858', '0.030999137', '0.81230787', '0.0065604222', '0.74885543', '0.1238067', '0.63829749', '0.49584252', '0.24923831', '0.74486096', '0.11131757', '0.99185725'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.83845746 0.47836404 0.96628547] [0.79578162 0.76492415 0.09355391] [0.46884529 0.31664231 0.77254463] [0.32596556 0.39780952 0.65311513] [0.47422216 0.58779072 0.28548628] [0.41136067 0.86541171 0.41356467] [0.74759139 0.62405845 0.0067511 ] [0.38746532 0.49611754 0.74525964] [0.51092873 0.76730654 0.36110249]] spacegroup = 19 cell = [[8.1191, 0, 0], [0, 3.9752, 0], [0, 0, 8.3326]] ========================================= Step Time Energy fmax BFGS: 0 18:06:44 -126.013060 1.409238 BFGS: 1 18:06:45 -126.262270 0.594202 BFGS: 2 18:06:46 -126.369664 0.472353 BFGS: 3 18:06:46 -126.437220 0.353561 BFGS: 4 18:06:47 -126.491694 0.244771 BFGS: 5 18:06:47 -126.506180 0.212635 BFGS: 6 18:06:48 -126.524685 0.238008 BFGS: 7 18:06:49 -126.552336 0.298678 BFGS: 8 18:06:49 -126.602409 0.389632 BFGS: 9 18:06:50 -126.652973 0.395221 BFGS: 10 18:06:50 -126.704023 0.359982 BFGS: 11 18:06:51 -126.740249 0.203513 BFGS: 12 18:06:52 -126.755104 0.257262 BFGS: 13 18:06:52 -126.775894 0.358411 BFGS: 14 18:06:52 -126.800101 0.409546 BFGS: 15 18:06:53 -126.827705 0.425716 BFGS: 16 18:06:53 -126.855597 0.414545 BFGS: 17 18:06:54 -126.887837 0.384851 BFGS: 18 18:06:54 -126.922186 0.335828 BFGS: 19 18:06:55 -126.956595 0.300750 BFGS: 20 18:06:55 -126.990417 0.295400 BFGS: 21 18:06:56 -127.022564 0.297322 BFGS: 22 18:06:56 -127.044017 0.279268 BFGS: 23 18:06:57 -127.091693 0.299719 BFGS: 24 18:06:57 -127.109615 0.122224 BFGS: 25 18:06:58 -127.115324 0.113577 BFGS: 26 18:06:58 -127.120708 0.124460 BFGS: 27 18:06:59 -127.128288 0.141008 BFGS: 28 18:07:00 -127.137251 0.196111 BFGS: 29 18:07:00 -127.147820 0.223909 BFGS: 30 18:07:01 -127.157476 0.226086 BFGS: 31 18:07:01 -127.169827 0.253905 BFGS: 32 18:07:02 -127.182433 0.256484 BFGS: 33 18:07:03 -127.196338 0.255272 BFGS: 34 18:07:03 -127.210612 0.242351 BFGS: 35 18:07:04 -127.225210 0.220960 BFGS: 36 18:07:04 -127.239563 0.186971 BFGS: 37 18:07:05 -127.253484 0.140198 BFGS: 38 18:07:05 -127.266330 0.147963 BFGS: 39 18:07:06 -127.277740 0.160506 BFGS: 40 18:07:06 -127.284316 0.143496 BFGS: 41 18:07:07 -127.296100 0.165973 BFGS: 42 18:07:07 -127.310553 0.219432 BFGS: 43 18:07:08 -127.331445 0.241460 BFGS: 44 18:07:08 -127.346853 0.194128 BFGS: 45 18:07:09 -127.361420 0.226538 BFGS: 46 18:07:09 -127.372016 0.241264 BFGS: 47 18:07:09 -127.382966 0.237365 BFGS: 48 18:07:10 -127.393034 0.222322 BFGS: 49 18:07:10 -127.402989 0.197519 BFGS: 50 18:07:11 -127.411840 0.166281 BFGS: 51 18:07:11 -127.419902 0.131793 BFGS: 52 18:07:12 -127.426971 0.102427 BFGS: 53 18:07:12 -127.433413 0.103697 BFGS: 54 18:07:13 -127.439181 0.105042 BFGS: 55 18:07:13 -127.445129 0.135411 BFGS: 56 18:07:14 -127.450702 0.163978 BFGS: 57 18:07:14 -127.458080 0.197885 BFGS: 58 18:07:15 -127.466180 0.219361 BFGS: 59 18:07:15 -127.476642 0.242290 BFGS: 60 18:07:16 -127.489293 0.247647 BFGS: 61 18:07:16 -127.504084 0.247623 BFGS: 62 18:07:17 -127.522681 0.215562 BFGS: 63 18:07:17 -127.541302 0.193102 BFGS: 64 18:07:18 -127.554218 0.154557 BFGS: 65 18:07:18 -127.562060 0.156570 BFGS: 66 18:07:19 -127.569903 0.117967 BFGS: 67 18:07:19 -127.575288 0.122493 BFGS: 68 18:07:20 -127.579197 0.123006 BFGS: 69 18:07:20 -127.583165 0.118778 BFGS: 70 18:07:21 -127.587452 0.113248 BFGS: 71 18:07:21 -127.592199 0.105550 BFGS: 72 18:07:22 -127.597409 0.112808 BFGS: 73 18:07:22 -127.603205 0.118835 BFGS: 74 18:07:23 -127.609614 0.121364 BFGS: 75 18:07:23 -127.616818 0.118509 BFGS: 76 18:07:24 -127.624979 0.106369 BFGS: 77 18:07:24 -127.634547 0.100207 BFGS: 78 18:07:25 -127.643036 0.101991 BFGS: 79 18:07:25 -127.646337 0.116776 BFGS: 80 18:07:26 -127.649898 0.066349 BFGS: 81 18:07:26 -127.652506 0.076194 BFGS: 82 18:07:27 -127.655054 0.078302 BFGS: 83 18:07:27 -127.658704 0.103744 BFGS: 84 18:07:27 -127.662271 0.110462 BFGS: 85 18:07:28 -127.665778 0.120967 BFGS: 86 18:07:28 -127.669602 0.125619 BFGS: 87 18:07:29 -127.673782 0.124538 BFGS: 88 18:07:30 -127.678124 0.117579 BFGS: 89 18:07:30 -127.682503 0.111178 BFGS: 90 18:07:31 -127.686778 0.102684 BFGS: 91 18:07:32 -127.690842 0.091099 BFGS: 92 18:07:32 -127.694610 0.083457 BFGS: 93 18:07:33 -127.698086 0.077036 BFGS: 94 18:07:33 -127.701445 0.076132 BFGS: 95 18:07:34 -127.705071 0.089260 BFGS: 96 18:07:34 -127.709761 0.098164 BFGS: 97 18:07:35 -127.718837 0.122203 BFGS: 98 18:07:36 -127.730685 0.181765 BFGS: 99 18:07:36 -127.740560 0.166309 BFGS: 100 18:07:37 -127.753053 0.224757 BFGS: 101 18:07:37 -127.759115 0.204852 BFGS: 102 18:07:38 -127.765258 0.159753 BFGS: 103 18:07:38 -127.770514 0.151762 BFGS: 104 18:07:39 -127.774644 0.098143 BFGS: 105 18:07:39 -127.777628 0.066899 BFGS: 106 18:07:40 -127.778560 0.056688 BFGS: 107 18:07:40 -127.779703 0.067148 BFGS: 108 18:07:41 -127.781778 0.093474 BFGS: 109 18:07:41 -127.783853 0.087024 BFGS: 110 18:07:42 -127.785312 0.059845 BFGS: 111 18:07:42 -127.786992 0.067085 BFGS: 112 18:07:43 -127.787941 0.080070 BFGS: 113 18:07:43 -127.789408 0.083338 BFGS: 114 18:07:44 -127.791689 0.091107 BFGS: 115 18:07:44 -127.794778 0.079052 BFGS: 116 18:07:45 -127.797803 0.060279 BFGS: 117 18:07:45 -127.799289 0.043184 BFGS: 118 18:07:46 -127.799876 0.030853 BFGS: 119 18:07:46 -127.800172 0.024739 BFGS: 120 18:07:47 -127.800612 0.028718 BFGS: 121 18:07:47 -127.795942 0.213718 BFGS: 122 18:07:48 -127.801960 0.061103 BFGS: 123 18:07:49 -127.802576 0.051470 BFGS: 124 18:07:49 -127.805870 0.032145 BFGS: 125 18:07:50 -127.808136 0.077254 BFGS: 126 18:07:50 -127.809147 0.052065 BFGS: 127 18:07:51 -127.810210 0.041494 BFGS: 128 18:07:51 -127.810747 0.031960 BFGS: 129 18:07:52 -127.811095 0.027389 BFGS: 130 18:07:52 -127.811424 0.041168 BFGS: 131 18:07:53 -127.812025 0.060491 BFGS: 132 18:07:54 -127.813222 0.087932 BFGS: 133 18:07:55 -127.815269 0.104283 BFGS: 134 18:07:55 -127.817697 0.086350 BFGS: 135 18:07:56 -127.819244 0.031220 BFGS: 136 18:07:56 -127.819800 0.027977 BFGS: 137 18:07:57 -127.820034 0.024432 BFGS: 138 18:07:58 -127.820425 0.032104 BFGS: 139 18:07:59 -127.821062 0.036403 BFGS: 140 18:08:00 -127.822286 0.045533 BFGS: 141 18:08:00 -127.824082 0.049204 BFGS: 142 18:08:01 -127.826157 0.059340 BFGS: 143 18:08:02 -127.828822 0.064483 BFGS: 144 18:08:04 -127.832724 0.052484 BFGS: 145 18:08:05 -127.835612 0.055992 BFGS: 146 18:08:05 -127.837464 0.032096 BFGS: 147 18:08:06 -127.838425 0.030951 BFGS: 148 18:08:07 -127.838985 0.022062 BFGS: 149 18:08:08 -127.839186 0.021036 BFGS: 150 18:08:09 -127.839383 0.022159 BFGS: 151 18:08:10 -127.839669 0.035316 BFGS: 152 18:08:10 -127.840189 0.056153 BFGS: 153 18:08:11 -127.841094 0.068944 BFGS: 154 18:08:12 -127.842132 0.051080 BFGS: 155 18:08:12 -127.842757 0.022175 BFGS: 156 18:08:13 -127.843007 0.013123 BFGS: 157 18:08:13 -127.843070 0.011073 BFGS: 158 18:08:14 -127.843123 0.014007 BFGS: 159 18:08:15 -127.843149 0.007981 BFGS: 160 18:08:15 -127.843189 0.010958 BFGS: 161 18:08:16 -127.843267 0.021648 BFGS: 162 18:08:17 -127.843474 0.038360 BFGS: 163 18:08:17 -127.843911 0.055351 BFGS: 164 18:08:18 -127.844601 0.056199 BFGS: 165 18:08:18 -127.845292 0.036104 BFGS: 166 18:08:18 -127.845670 0.019590 BFGS: 167 18:08:19 -127.845803 0.011245 BFGS: 168 18:08:19 -127.845838 0.013701 BFGS: 169 18:08:20 -127.845918 0.017223 BFGS: 170 18:08:20 -127.846034 0.017294 BFGS: 171 18:08:20 -127.846290 0.023392 BFGS: 172 18:08:21 -127.846794 0.040845 BFGS: 173 18:08:21 -127.847652 0.108506 BFGS: 174 18:08:22 -127.849846 0.110403 BFGS: 175 18:08:22 -127.852886 0.112585 BFGS: 176 18:08:23 -127.855375 0.128378 BFGS: 177 18:08:23 -127.858887 0.130443 BFGS: 178 18:08:24 -127.861780 0.130876 BFGS: 179 18:08:25 -127.865206 0.125462 BFGS: 180 18:08:26 -127.867835 0.117573 BFGS: 181 18:08:26 -127.870612 0.104359 BFGS: 182 18:08:27 -127.872932 0.091010 BFGS: 183 18:08:28 -127.875438 0.071577 BFGS: 184 18:08:29 -127.876940 0.055482 BFGS: 185 18:08:30 -127.878565 0.089465 BFGS: 186 18:08:31 -127.879362 0.061461 BFGS: 187 18:08:32 -127.880193 0.092436 BFGS: 188 18:08:33 -127.881458 0.104253 BFGS: 189 18:08:34 -127.885063 0.062601 BFGS: 190 18:08:35 -127.887427 0.081193 BFGS: 191 18:08:35 -127.889415 0.081834 BFGS: 192 18:08:36 -127.892175 0.066819 BFGS: 193 18:08:37 -127.893108 0.045460 BFGS: 194 18:08:38 -127.893827 0.044307 BFGS: 195 18:08:39 -127.894676 0.052936 BFGS: 196 18:08:40 -127.895990 0.058980 BFGS: 197 18:08:40 -127.898385 0.088806 BFGS: 198 18:08:40 -127.901060 0.090864 BFGS: 199 18:08:40 -127.903436 0.059797 BFGS: 200 18:08:41 -127.904272 0.028175 BFGS: 201 18:08:42 -127.904521 0.019314 BFGS: 202 18:08:42 -127.904604 0.021912 BFGS: 203 18:08:43 -127.904697 0.023327 BFGS: 204 18:08:43 -127.904905 0.021701 BFGS: 205 18:08:44 -127.905194 0.024719 BFGS: 206 18:08:44 -127.905829 0.043913 BFGS: 207 18:08:45 -127.907019 0.063650 BFGS: 208 18:08:45 -127.908897 0.072475 BFGS: 209 18:08:46 -127.910829 0.083663 BFGS: 210 18:08:46 -127.912356 0.041596 BFGS: 211 18:08:47 -127.912768 0.014066 BFGS: 212 18:08:47 -127.912813 0.009393 BFGS: 213 18:08:48 -127.912844 0.008837 BFGS: 214 18:08:48 -127.912893 0.011150 BFGS: 215 18:08:49 -127.912960 0.013588 BFGS: 216 18:08:49 -127.913148 0.018549 BFGS: 217 18:08:50 -127.913551 0.033206 BFGS: 218 18:08:50 -127.914437 0.050675 BFGS: 219 18:08:51 -127.915872 0.062723 BFGS: 220 18:08:51 -127.917611 0.051571 BFGS: 221 18:08:52 -127.918582 0.021605 BFGS: 222 18:08:52 -127.918730 0.008828 BFGS: 223 18:08:53 -127.918724 0.005748 BFGS: 224 18:08:54 -127.918721 0.005754 BFGS: 225 18:08:54 -127.918721 0.005766 BFGS: 226 18:08:55 -127.918725 0.005897 BFGS: 227 18:08:56 -127.918738 0.009265 BFGS: 228 18:08:56 -127.918779 0.014647 BFGS: 229 18:08:57 -127.918880 0.020383 BFGS: 230 18:08:57 -127.919120 0.031301 BFGS: 231 18:08:58 -127.919505 0.036879 BFGS: 232 18:08:59 -127.919931 0.041510 BFGS: 233 18:08:59 -127.920378 0.041386 BFGS: 234 18:09:00 -127.920847 0.041969 BFGS: 235 18:09:00 -127.921319 0.040247 BFGS: 236 18:09:01 -127.921799 0.039554 BFGS: 237 18:09:01 -127.922275 0.038865 BFGS: 238 18:09:02 -127.922756 0.037935 BFGS: 239 18:09:02 -127.923259 0.037003 BFGS: 240 18:09:04 -127.923814 0.035585 BFGS: 241 18:09:04 -127.924428 0.033972 BFGS: 242 18:09:05 -127.925123 0.033375 BFGS: 243 18:09:05 -127.925891 0.037066 BFGS: 244 18:09:06 -127.926743 0.038364 BFGS: 245 18:09:06 -127.927612 0.045570 BFGS: 246 18:09:07 -127.928428 0.061308 BFGS: 247 18:09:07 -127.929064 0.073186 BFGS: 248 18:09:07 -127.930031 0.044881 BFGS: 249 18:09:08 -127.930628 0.052851 BFGS: 250 18:09:08 -127.931163 0.027791 BFGS: 251 18:09:09 -127.931077 0.089615 BFGS: 252 18:09:10 -127.931633 0.025674 BFGS: 253 18:09:10 -127.931759 0.017950 BFGS: 254 18:09:11 -127.931837 0.022758 BFGS: 255 18:09:12 -127.931883 0.013758 BFGS: 256 18:09:13 -127.931902 0.016171 BFGS: 257 18:09:13 -127.931918 0.019311 BFGS: 258 18:09:14 -127.931936 0.023278 BFGS: 259 18:09:15 -127.931968 0.024663 BFGS: 260 18:09:15 -127.932011 0.026510 BFGS: 261 18:09:16 -127.932108 0.026429 BFGS: 262 18:09:17 -127.932316 0.026026 BFGS: 263 18:09:17 -127.932737 0.036166 BFGS: 264 18:09:18 -127.933401 0.046340 BFGS: 265 18:09:19 -127.934058 0.069259 BFGS: 266 18:09:20 -127.934937 0.055401 BFGS: 267 18:09:20 -127.935721 0.075864 BFGS: 268 18:09:20 -127.936651 0.030017 BFGS: 269 18:09:21 -127.937216 0.053796 BFGS: 270 18:09:22 -127.937723 0.041126 BFGS: 271 18:09:23 -127.937737 0.029480 BFGS: 272 18:09:24 -127.938018 0.029304 BFGS: 273 18:09:25 -127.938088 0.052826 BFGS: 274 18:09:26 -127.938188 0.034302 BFGS: 275 18:09:27 -127.938278 0.039429 BFGS: 276 18:09:27 -127.938398 0.045902 BFGS: 277 18:09:28 -127.938486 0.034356 BFGS: 278 18:09:28 -127.938582 0.040577 BFGS: 279 18:09:29 -127.938591 0.033848 BFGS: 280 18:09:29 -127.938606 0.030919 BFGS: 281 18:09:30 -127.938624 0.031648 BFGS: 282 18:09:31 -127.938656 0.032179 BFGS: 283 18:09:32 -127.938709 0.034380 BFGS: 284 18:09:33 -127.938793 0.035143 BFGS: 285 18:09:34 -127.938916 0.038012 BFGS: 286 18:09:35 -127.939133 0.047687 BFGS: 287 18:09:36 -127.939573 0.056995 BFGS: 288 18:09:36 -127.940158 0.067975 BFGS: 289 18:09:37 -127.940747 0.069955 BFGS: 290 18:09:38 -127.941475 0.074524 BFGS: 291 18:09:39 -127.942235 0.079421 BFGS: 292 18:09:39 -127.943075 0.083748 BFGS: 293 18:09:40 -127.943939 0.087093 BFGS: 294 18:09:41 -127.944857 0.089308 BFGS: 295 18:09:42 -127.945781 0.091311 BFGS: 296 18:09:43 -127.946753 0.092145 BFGS: 297 18:09:43 -127.947715 0.093079 BFGS: 298 18:09:43 -127.948719 0.092925 BFGS: 299 18:09:44 -127.949702 0.092873 BFGS: 300 18:09:44 -127.950722 0.091974 BFGS: 301 18:09:44 -127.951716 0.091013 BFGS: 302 18:09:45 -127.952735 0.089458 BFGS: 303 18:09:45 -127.953727 0.087718 BFGS: 304 18:09:46 -127.954734 0.085531 BFGS: 305 18:09:46 -127.955711 0.083147 BFGS: 306 18:09:47 -127.956666 0.080404 BFGS: 307 18:09:48 -127.957585 0.077596 BFGS: 308 18:09:48 -127.958471 0.074342 BFGS: 309 18:09:48 -127.959327 0.071322 BFGS: 310 18:09:48 -127.960147 0.069120 BFGS: 311 18:09:49 -127.960922 0.065437 BFGS: 312 18:09:49 -127.961656 0.062928 BFGS: 313 18:09:50 -127.962355 0.060548 BFGS: 314 18:09:50 -127.963010 0.057134 BFGS: 315 18:09:51 -127.963633 0.055863 BFGS: 316 18:09:51 -127.964205 0.052009 BFGS: 317 18:09:51 -127.964748 0.050286 BFGS: 318 18:09:52 -127.965235 0.046554 BFGS: 319 18:09:52 -127.965691 0.043727 BFGS: 320 18:09:53 -127.966092 0.040346 BFGS: 321 18:09:53 -127.966456 0.036497 BFGS: 322 18:09:54 -127.966766 0.033030 BFGS: 323 18:09:54 -127.967033 0.028445 BFGS: 324 18:09:55 -127.967246 0.024512 BFGS: 325 18:09:55 -127.967411 0.019215 BFGS: 326 18:09:56 -127.967519 0.014572 BFGS: 327 18:09:56 -127.967577 0.010228 BFGS: 328 18:09:56 -127.967585 0.008124 BFGS: 329 18:09:57 -127.967607 0.007613 BFGS: 330 18:09:57 -127.967635 0.006760 BFGS: 331 18:09:58 -127.967664 0.007467 BFGS: 332 18:09:58 -127.967671 0.006790 BFGS: 333 18:09:59 -127.967675 0.006449 BFGS: 334 18:09:59 -127.967678 0.006094 BFGS: 335 18:10:00 -127.967678 0.005358 BFGS: 336 18:10:01 -127.967679 0.005511 BFGS: 337 18:10:02 -127.967680 0.005509 BFGS: 338 18:10:02 -127.967682 0.006145 BFGS: 339 18:10:03 -127.967683 0.006367 BFGS: 340 18:10:04 -127.967684 0.006818 BFGS: 341 18:10:05 -127.967684 0.006989 BFGS: 342 18:10:06 -127.967684 0.007283 BFGS: 343 18:10:06 -127.967684 0.007316 BFGS: 344 18:10:07 -127.967685 0.007365 BFGS: 345 18:10:08 -127.967685 0.007313 BFGS: 346 18:10:09 -127.967685 0.007284 BFGS: 347 18:10:10 -127.967685 0.007253 BFGS: 348 18:10:11 -127.967685 0.007222 BFGS: 349 18:10:12 -127.967685 0.007215 BFGS: 350 18:10:13 -127.967685 0.007214 BFGS: 351 18:10:14 -127.967685 0.007214 BFGS: 352 18:10:15 -127.967685 0.007213 BFGS: 353 18:10:16 -127.967685 0.007211 BFGS: 354 18:10:18 -127.967685 0.007206 BFGS: 355 18:10:19 -127.967685 0.007198 BFGS: 356 18:10:21 -127.967685 0.007183 BFGS: 357 18:10:22 -127.967684 0.007158 BFGS: 358 18:10:24 -127.967684 0.007116 BFGS: 359 18:10:25 -127.967684 0.007051 BFGS: 360 18:10:26 -127.967684 0.006945 BFGS: 361 18:10:27 -127.967684 0.006785 BFGS: 362 18:10:27 -127.967684 0.006536 BFGS: 363 18:10:28 -127.967687 0.006178 BFGS: 364 18:10:29 -127.967695 0.007601 BFGS: 365 18:10:30 -127.967720 0.011761 BFGS: 366 18:10:31 -127.967788 0.018296 BFGS: 367 18:10:31 -127.967964 0.027741 BFGS: 368 18:10:32 -127.968175 0.033316 BFGS: 369 18:10:33 -127.968418 0.036777 BFGS: 370 18:10:34 -127.968683 0.038786 BFGS: 371 18:10:35 -127.968963 0.039829 BFGS: 372 18:10:35 -127.969250 0.040184 BFGS: 373 18:10:35 -127.969541 0.040030 BFGS: 374 18:10:36 -127.969832 0.039494 BFGS: 375 18:10:36 -127.970118 0.038670 BFGS: 376 18:10:37 -127.970397 0.037631 BFGS: 377 18:10:38 -127.970668 0.036431 BFGS: 378 18:10:38 -127.970931 0.035110 BFGS: 379 18:10:38 -127.971184 0.033700 BFGS: 380 18:10:39 -127.971426 0.032227 BFGS: 381 18:10:39 -127.971658 0.030710 BFGS: 382 18:10:39 -127.971879 0.029165 BFGS: 383 18:10:40 -127.972089 0.027604 BFGS: 384 18:10:40 -127.972289 0.026039 BFGS: 385 18:10:40 -127.972477 0.024476 BFGS: 386 18:10:41 -127.972655 0.022924 BFGS: 387 18:10:41 -127.972823 0.021387 BFGS: 388 18:10:42 -127.972980 0.019870 BFGS: 389 18:10:42 -127.973127 0.018379 BFGS: 390 18:10:43 -127.973264 0.016918 BFGS: 391 18:10:43 -127.973392 0.015487 BFGS: 392 18:10:43 -127.973510 0.014092 BFGS: 393 18:10:44 -127.973620 0.012733 BFGS: 394 18:10:44 -127.973720 0.011411 BFGS: 395 18:10:45 -127.973813 0.010128 BFGS: 396 18:10:46 -127.973898 0.008887 BFGS: 397 18:10:46 -127.973975 0.007686 BFGS: 398 18:10:47 -127.974044 0.006542 BFGS: 399 18:10:48 -127.974107 0.005417 BFGS: 400 18:10:48 -127.974163 0.004333 BFGS: 401 18:10:48 -127.974212 0.003377 BFGS: 402 18:10:48 -127.974255 0.002316 BFGS: 403 18:10:48 -127.974292 0.001570 BFGS: 404 18:10:48 -127.974325 0.001207 BFGS: 405 18:10:49 -127.974350 0.001158 BFGS: 406 18:10:49 -127.974373 0.001527 BFGS: 407 18:10:50 -127.974386 0.002049 BFGS: 408 18:10:50 -127.974402 0.002590 BFGS: 409 18:10:51 -127.974404 0.002410 BFGS: 410 18:10:51 -127.974408 0.001461 BFGS: 411 18:10:51 -127.974410 0.001947 BFGS: 412 18:10:52 -127.974409 0.000872 BFGS: 413 18:10:52 -127.974408 0.000342 BFGS: 414 18:10:52 -127.974409 0.000164 BFGS: 415 18:10:53 -127.974409 0.000078 BFGS: 416 18:10:54 -127.974409 0.000038 BFGS: 417 18:10:54 -127.974409 0.000028 BFGS: 418 18:10:55 -127.974409 0.000010 BFGS: 419 18:10:55 -127.974409 0.000004 BFGS: 420 18:10:56 -127.974409 0.000002 BFGS: 421 18:10:56 -127.974409 0.000001 BFGS: 422 18:10:57 -127.974409 0.000000 BFGS: 423 18:10:57 -127.974409 0.000000 BFGS: 424 18:10:58 -127.974409 0.000000 BFGS: 425 18:10:58 -127.974409 0.000000 BFGS: 426 18:10:59 -127.974409 0.000000 BFGS: 427 18:10:59 -127.974409 0.000000 BFGS: 428 18:10:59 -127.974409 0.000000 BFGS: 429 18:11:00 -127.974409 0.000000 BFGS: 430 18:11:00 -127.974409 0.000000 BFGS: 431 18:11:01 -127.974409 0.000000 BFGS: 432 18:11:01 -127.974409 0.000000 BFGS: 433 18:11:01 -127.974409 0.000000 BFGS: 434 18:11:02 -127.974409 0.000000 BFGS: 435 18:11:02 -127.974409 0.000000 BFGS: 436 18:11:03 -127.974409 0.000000 BFGS: 437 18:11:03 -127.974409 0.000000 BFGS: 438 18:11:03 -127.974409 0.000000 BFGS: 439 18:11:04 -127.974409 0.000000 BFGS: 440 18:11:04 -127.974409 0.000000 BFGS: 441 18:11:04 -127.974409 0.000000 BFGS: 442 18:11:05 -127.974409 0.000000 BFGS: 443 18:11:05 -127.974409 0.000000 BFGS: 444 18:11:06 -127.974409 0.000000 BFGS: 445 18:11:06 -127.974409 0.000000 BFGS: 446 18:11:07 -127.974409 0.000000 BFGS: 447 18:11:08 -127.974409 0.000000 BFGS: 448 18:11:08 -127.974409 0.000000 BFGS: 449 18:11:08 -127.974409 0.000000 BFGS: 450 18:11:08 -127.974409 0.000000 BFGS: 451 18:11:09 -127.974409 0.000000 BFGS: 452 18:11:09 -127.974409 0.000000 BFGS: 453 18:11:10 -127.974409 0.000002 BFGS: 454 18:11:10 -127.974409 0.000000 BFGS: 455 18:11:11 -127.974409 0.000000 BFGS: 456 18:11:11 -127.974409 0.000000 BFGS: 457 18:11:12 -127.974409 0.000000 BFGS: 458 18:11:12 -127.974409 0.000000 BFGS: 459 18:11:12 -127.974409 0.000000 BFGS: 460 18:11:13 -127.974409 0.000000 BFGS: 461 18:11:13 -127.974409 0.000000 BFGS: 462 18:11:14 -127.974409 0.000000 BFGS: 463 18:11:14 -127.974409 0.000010 BFGS: 464 18:11:15 -127.974409 0.000000 BFGS: 465 18:11:15 -127.974409 0.000000 BFGS: 466 18:11:16 -127.974409 0.000000 BFGS: 467 18:11:16 -127.974409 0.000000 BFGS: 468 18:11:16 -127.974409 0.000000 BFGS: 469 18:11:17 -127.974409 0.000000 BFGS: 470 18:11:17 -127.974409 0.000000 BFGS: 471 18:11:18 -127.974409 0.000000 BFGS: 472 18:11:18 -127.974409 0.000000 BFGS: 473 18:11:19 -127.974409 0.000000 BFGS: 474 18:11:19 -127.974409 0.000000 BFGS: 475 18:11:20 -127.974409 0.000000 BFGS: 476 18:11:20 -127.974409 0.000000 BFGS: 477 18:11:20 -127.974409 0.000000 BFGS: 478 18:11:21 -127.974409 0.000000 BFGS: 479 18:11:21 -127.974409 0.000000 BFGS: 480 18:11:21 -127.974409 0.000000 BFGS: 481 18:11:22 -127.974409 0.000000 BFGS: 482 18:11:22 -127.974409 0.000000 BFGS: 483 18:11:23 -127.974409 0.000000 BFGS: 484 18:11:23 -127.974409 0.000000 BFGS: 485 18:11:24 -127.974409 0.000000 BFGS: 486 18:11:24 -127.974409 0.000000 BFGS: 487 18:11:25 -127.974409 0.000000 BFGS: 488 18:11:25 -127.974409 0.000000 BFGS: 489 18:11:25 -127.974409 0.000000 BFGS: 490 18:11:26 -127.974409 0.000000 BFGS: 491 18:11:26 -127.974409 0.000000 BFGS: 492 18:11:27 -127.974409 0.000000 BFGS: 493 18:11:27 -127.974409 0.000000 BFGS: 494 18:11:27 -127.974409 0.000000 BFGS: 495 18:11:28 -127.974409 0.000000 BFGS: 496 18:11:28 -127.974409 0.000000 BFGS: 497 18:11:29 -127.974409 0.000000 BFGS: 498 18:11:29 -127.974409 0.000000 BFGS: 499 18:11:30 -127.974409 0.000000 BFGS: 500 18:11:30 -127.974409 0.000000 BFGS: 501 18:11:30 -127.974409 0.000000 BFGS: 502 18:11:31 -127.974409 0.000000 BFGS: 503 18:11:32 -127.974409 0.000000 BFGS: 504 18:11:33 -127.974409 0.000004 BFGS: 505 18:11:33 -127.974409 0.000000 BFGS: 506 18:11:34 -127.974409 0.000000 BFGS: 507 18:11:34 -127.974409 0.000000 BFGS: 508 18:11:35 -127.974409 0.000000 BFGS: 509 18:11:35 -127.974409 0.000000 BFGS: 510 18:11:36 -127.974409 0.000000 BFGS: 511 18:11:36 -127.974409 0.000000 Minimization converged after 511 steps. Maximum force component: 7.625278663712697e-09 eV/Angstrom Maximum stress component: 2.7423961556908136e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.83731841 0.52572466 0.00589242] [0.66268159 0.47427534 0.50589242] [0.16268159 0.02572466 0.49410758] [0.33731841 0.97427534 0.99410758] [0.83059565 0.73887515 0.15180815] [0.66940435 0.26112485 0.65180815] [0.16940435 0.23887515 0.34819185] [0.33059565 0.76112485 0.84819185] [0.40825055 0.21370819 0.75140981] [0.09174945 0.78629181 0.25140981] [0.59174945 0.71370819 0.74859019] [0.90825055 0.28629181 0.24859019] [0.36789107 0.36810428 0.59012066] [0.13210893 0.63189572 0.09012066] [0.63210893 0.86810428 0.90987934] [0.86789107 0.13189572 0.40987934] [0.42231021 0.42177798 0.31515949] [0.07768979 0.57822202 0.81515949] [0.57768979 0.92177798 0.18484051] [0.92231021 0.07822202 0.68484051] [0.39732863 0.76030813 0.36452495] [0.10267137 0.23969187 0.86452495] [0.60267137 0.26030813 0.13547505] [0.89732863 0.73969187 0.63547505] [0.76870606 0.60907355 0.08520585] [0.73129394 0.39092645 0.58520585] [0.23129394 0.10907355 0.41479415] [0.26870606 0.89092645 0.91479415] [0.39612215 0.40268661 0.69797371] [0.10387785 0.59731339 0.19797371] [0.60387785 0.90268661 0.80202629] [0.89612215 0.09731339 0.30202629] [0.47166034 0.5960948 0.36091296] [0.02833966 0.4039052 0.86091296] [0.52833966 0.0960948 0.13908704] [0.97166034 0.9039052 0.63908704]] cellpar = Cell([8.461408672311451, 4.479372391266237, 8.58476958627052]) forces = [[-6.98781708e-10 1.07132402e-10 5.00446775e-10] [ 6.98781708e-10 -1.07132402e-10 5.00446775e-10] [ 6.98781708e-10 1.07132402e-10 -5.00446775e-10] [-6.98781708e-10 -1.07132402e-10 -5.00446775e-10] [-2.69800276e-09 -1.05345513e-09 -9.99786167e-11] [ 2.69800276e-09 1.05345513e-09 -9.99786167e-11] [ 2.69800276e-09 -1.05345513e-09 9.99786167e-11] [-2.69800276e-09 1.05345513e-09 9.99786167e-11] [ 1.25585770e-09 2.10672449e-09 -3.45983032e-10] [-1.25585770e-09 -2.10672449e-09 -3.45983032e-10] [-1.25585770e-09 2.10672449e-09 3.45983032e-10] [ 1.25585770e-09 -2.10672449e-09 3.45983032e-10] [ 8.25250099e-10 1.36251332e-09 2.54787002e-09] [-8.25250099e-10 -1.36251332e-09 2.54787002e-09] [-8.25250099e-10 1.36251332e-09 -2.54787002e-09] [ 8.25250099e-10 -1.36251332e-09 -2.54787002e-09] [ 3.22337800e-09 2.22891217e-09 2.59579012e-09] [-3.22337800e-09 -2.22891217e-09 2.59579012e-09] [-3.22337800e-09 2.22891217e-09 -2.59579012e-09] [ 3.22337800e-09 -2.22891217e-09 -2.59579012e-09] [ 4.16681754e-09 -1.99192435e-09 6.03828387e-10] [-4.16681754e-09 1.99192435e-09 6.03828387e-10] [-4.16681754e-09 -1.99192435e-09 -6.03828387e-10] [ 4.16681754e-09 1.99192435e-09 -6.03828387e-10] [ 4.44813549e-09 -6.33268838e-10 -1.20525492e-09] [-4.44813549e-09 6.33268838e-10 -1.20525492e-09] [-4.44813549e-09 -6.33268838e-10 1.20525492e-09] [ 4.44813549e-09 6.33268838e-10 1.20525492e-09] [-1.08903295e-10 -3.28956649e-09 -1.23608670e-09] [ 1.08903295e-10 3.28956649e-09 -1.23608670e-09] [ 1.08903295e-10 -3.28956649e-09 1.23608670e-09] [-1.08903295e-10 3.28956649e-09 1.23608670e-09] [-7.62527866e-09 -3.12323288e-11 -2.30804600e-09] [ 7.62527866e-09 3.12323288e-11 -2.30804600e-09] [ 7.62527866e-09 -3.12323288e-11 2.30804600e-09] [-7.62527866e-09 3.12323288e-11 2.30804600e-09]] stress = [2.62235130e-10 2.74239616e-10 1.73645840e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.519150824002299 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.09730526 0.70813356 0.26530607] [0.05198908 0.83803108 0.98263773] [0.71892355 0.5253079 0.42594557] [0.57438272 0.4072474 0.35812944] [0.65035836 0.16965877 0.89276677] [0.77331858 0.03099914 0.81230787] [0.00656042 0.74885543 0.1238067 ] [0.63829749 0.49584252 0.24923831] [0.74486096 0.11131757 0.99185725]] spacegroup = 19 cell = [[8.2589, 0, 0], [0, 8.2184, 0], [0, 0, 3.9707]] ========================================= Step Time Energy fmax BFGS: 0 18:11:50 -125.977375 1.440331 BFGS: 1 18:11:50 -126.323593 0.613335 BFGS: 2 18:11:51 -126.487107 0.487454 BFGS: 3 18:11:51 -126.577574 0.362279 BFGS: 4 18:11:52 -126.631821 0.261584 BFGS: 5 18:11:53 -126.640799 0.236730 BFGS: 6 18:11:53 -126.650573 0.211747 BFGS: 7 18:11:54 -126.667205 0.220433 BFGS: 8 18:11:54 -126.703401 0.337084 BFGS: 9 18:11:55 -126.740989 0.413136 BFGS: 10 18:11:56 -126.780341 0.452259 BFGS: 11 18:11:57 -126.820427 0.461511 BFGS: 12 18:11:58 -126.860042 0.442293 BFGS: 13 18:11:58 -126.896854 0.396322 BFGS: 14 18:11:59 -126.929694 0.326784 BFGS: 15 18:12:00 -126.957028 0.238158 BFGS: 16 18:12:00 -126.976251 0.157870 BFGS: 17 18:12:01 -126.987648 0.170737 BFGS: 18 18:12:02 -126.994808 0.178526 BFGS: 19 18:12:03 -127.008624 0.222954 BFGS: 20 18:12:03 -127.024727 0.254001 BFGS: 21 18:12:04 -127.042867 0.269395 BFGS: 22 18:12:05 -127.062415 0.271714 BFGS: 23 18:12:05 -127.083112 0.263674 BFGS: 24 18:12:06 -127.103972 0.246385 BFGS: 25 18:12:07 -127.124595 0.241638 BFGS: 26 18:12:07 -127.144548 0.232054 BFGS: 27 18:12:08 -127.163443 0.216820 BFGS: 28 18:12:08 -127.180901 0.196073 BFGS: 29 18:12:09 -127.196592 0.169915 BFGS: 30 18:12:09 -127.210277 0.151747 BFGS: 31 18:12:10 -127.221878 0.150566 BFGS: 32 18:12:11 -127.231592 0.147448 BFGS: 33 18:12:11 -127.240025 0.162349 BFGS: 34 18:12:12 -127.248220 0.175177 BFGS: 35 18:12:12 -127.257023 0.172111 BFGS: 36 18:12:12 -127.267747 0.159430 BFGS: 37 18:12:13 -127.280360 0.160848 BFGS: 38 18:12:14 -127.296444 0.189569 BFGS: 39 18:12:14 -127.318277 0.269456 BFGS: 40 18:12:15 -127.342806 0.296729 BFGS: 41 18:12:15 -127.364290 0.252584 BFGS: 42 18:12:15 -127.380108 0.182023 BFGS: 43 18:12:16 -127.392836 0.146699 BFGS: 44 18:12:16 -127.403742 0.156179 BFGS: 45 18:12:17 -127.413239 0.162369 BFGS: 46 18:12:18 -127.422232 0.166257 BFGS: 47 18:12:18 -127.430780 0.168117 BFGS: 48 18:12:19 -127.439012 0.168725 BFGS: 49 18:12:20 -127.447080 0.168233 BFGS: 50 18:12:20 -127.455117 0.166906 BFGS: 51 18:12:21 -127.463240 0.164873 BFGS: 52 18:12:22 -127.471546 0.162260 BFGS: 53 18:12:23 -127.480116 0.159159 BFGS: 54 18:12:23 -127.489016 0.161441 BFGS: 55 18:12:24 -127.498288 0.166474 BFGS: 56 18:12:24 -127.507964 0.170319 BFGS: 57 18:12:25 -127.518068 0.173001 BFGS: 58 18:12:25 -127.528607 0.174515 BFGS: 59 18:12:26 -127.539371 0.174928 BFGS: 60 18:12:26 -127.550722 0.174205 BFGS: 61 18:12:27 -127.562485 0.172295 BFGS: 62 18:12:27 -127.574589 0.169288 BFGS: 63 18:12:27 -127.586973 0.165894 BFGS: 64 18:12:28 -127.599552 0.163280 BFGS: 65 18:12:28 -127.612228 0.159153 BFGS: 66 18:12:28 -127.624884 0.160840 BFGS: 67 18:12:29 -127.637392 0.164502 BFGS: 68 18:12:30 -127.649619 0.166716 BFGS: 69 18:12:31 -127.661437 0.167042 BFGS: 70 18:12:31 -127.672727 0.164939 BFGS: 71 18:12:32 -127.683394 0.159888 BFGS: 72 18:12:32 -127.693373 0.151090 BFGS: 73 18:12:33 -127.702782 0.137359 BFGS: 74 18:12:33 -127.711649 0.118403 BFGS: 75 18:12:34 -127.720221 0.128088 BFGS: 76 18:12:34 -127.729301 0.130332 BFGS: 77 18:12:35 -127.739676 0.150953 BFGS: 78 18:12:35 -127.753407 0.173580 BFGS: 79 18:12:36 -127.769556 0.191462 BFGS: 80 18:12:37 -127.792031 0.269441 BFGS: 81 18:12:38 -127.813297 0.198259 BFGS: 82 18:12:39 -127.838417 0.200445 BFGS: 83 18:12:39 -127.853860 0.151050 BFGS: 84 18:12:40 -127.863289 0.147924 BFGS: 85 18:12:41 -127.867129 0.086414 BFGS: 86 18:12:41 -127.870431 0.096885 BFGS: 87 18:12:42 -127.872933 0.069461 BFGS: 88 18:12:43 -127.875320 0.089353 BFGS: 89 18:12:44 -127.877764 0.110947 BFGS: 90 18:12:45 -127.881178 0.109736 BFGS: 91 18:12:46 -127.887945 0.098545 BFGS: 92 18:12:46 -127.898776 0.131602 BFGS: 93 18:12:47 -127.910754 0.147827 BFGS: 94 18:12:48 -127.918750 0.109623 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0.000000 BFGS: 9950 18:34:41 -128.155817 0.000000 BFGS: 9951 18:34:41 -128.155817 0.000000 BFGS: 9952 18:34:42 -128.155817 0.000000 BFGS: 9953 18:34:42 -128.155817 0.000000 BFGS: 9954 18:34:42 -128.155817 0.000000 BFGS: 9955 18:34:42 -128.155816 0.000000 BFGS: 9956 18:34:42 -128.155816 0.000000 BFGS: 9957 18:34:42 -128.155816 0.000000 BFGS: 9958 18:34:42 -128.155816 0.000000 BFGS: 9959 18:34:42 -128.155816 0.000000 BFGS: 9960 18:34:42 -128.155816 0.000000 BFGS: 9961 18:34:42 -128.155816 0.000000 BFGS: 9962 18:34:42 -128.155816 0.000000 BFGS: 9963 18:34:42 -128.155816 0.000000 BFGS: 9964 18:34:42 -128.155817 0.000000 BFGS: 9965 18:34:42 -128.155816 0.000000 BFGS: 9966 18:34:42 -128.155816 0.000000 BFGS: 9967 18:34:42 -128.155817 0.000000 BFGS: 9968 18:34:42 -128.155817 0.000000 BFGS: 9969 18:34:42 -128.155816 0.000000 BFGS: 9970 18:34:42 -128.155817 0.000047 BFGS: 9971 18:34:42 -128.155816 0.000000 BFGS: 9972 18:34:43 -128.155817 0.000047 BFGS: 9973 18:34:43 -128.155817 0.000000 BFGS: 9974 18:34:43 -128.155817 0.000000 BFGS: 9975 18:34:43 -128.155817 0.000000 BFGS: 9976 18:34:43 -128.155816 0.000000 BFGS: 9977 18:34:43 -128.155816 0.000000 BFGS: 9978 18:34:43 -128.155817 0.000000 BFGS: 9979 18:34:43 -128.155817 0.000000 BFGS: 9980 18:34:43 -128.155816 0.000000 BFGS: 9981 18:34:43 -128.155816 0.000000 BFGS: 9982 18:34:43 -128.155816 0.000000 BFGS: 9983 18:34:43 -128.155817 0.000000 BFGS: 9984 18:34:43 -128.155816 0.000000 BFGS: 9985 18:34:43 -128.155816 0.000000 BFGS: 9986 18:34:43 -128.155816 0.000000 BFGS: 9987 18:34:43 -128.155817 0.000000 BFGS: 9988 18:34:43 -128.155817 0.000047 BFGS: 9989 18:34:43 -128.155817 0.000000 BFGS: 9990 18:34:43 -128.155816 0.000000 BFGS: 9991 18:34:43 -128.155816 0.000000 BFGS: 9992 18:34:44 -128.155817 0.000000 BFGS: 9993 18:34:44 -128.155816 0.000000 BFGS: 9994 18:34:44 -128.155816 0.000000 BFGS: 9995 18:34:44 -128.155816 0.000000 BFGS: 9996 18:34:44 -128.155817 0.000000 BFGS: 9997 18:34:44 -128.155817 0.000000 BFGS: 9998 18:34:44 -128.155817 0.000000 BFGS: 9999 18:34:44 -128.155817 0.000047 BFGS: 10000 18:34:44 -128.155817 0.000047 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.8867466724955036e-05 eV/Angstrom Maximum stress component: 2.1408238630217932e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.12517874 0.67756051 0.29113872] [0.37482126 0.32243949 0.79113872] [0.87482126 0.17756051 0.20886128] [0.62517874 0.82243949 0.70886128] [0.11085699 0.8469295 0.07671896] [0.38914301 0.1530705 0.57671896] [0.88914301 0.3469295 0.42328104] [0.61085699 0.6530705 0.92328104] [0.69677448 0.55717257 0.39779157] [0.80322552 0.44282743 0.89779157] [0.30322552 0.05717257 0.10220843] [0.19677448 0.94282743 0.60220843] [0.58397202 0.38947615 0.36470111] [0.91602798 0.61052385 0.86470111] [0.41602798 0.88947615 0.13529889] [0.08397202 0.11052385 0.63529889] [0.64441617 0.17507875 0.8180332 ] [0.85558383 0.82492125 0.3180332 ] [0.35558383 0.67507875 0.6819668 ] [0.14441617 0.32492125 0.1819668 ] [0.78438617 0.08856156 0.67299161] [0.71561383 0.91143844 0.17299161] [0.21561383 0.58856156 0.82700839] [0.28438617 0.41143844 0.32700839] [0.06118334 0.73891131 0.15809007] [0.43881666 0.26108869 0.65809007] [0.93881666 0.23891131 0.34190993] [0.56118334 0.76108869 0.84190993] [0.66024401 0.46039358 0.27187364] [0.83975599 0.53960642 0.77187364] [0.33975599 0.96039358 0.22812636] [0.16024401 0.03960642 0.72812636] [0.74149509 0.12558765 0.84986914] [0.75850491 0.87441235 0.34986914] [0.25850491 0.62558765 0.65013086] [0.24149509 0.37441235 0.15013086]] cellpar = Cell([9.176805729731772, 7.048741339667647, 4.782988192583405]) forces = [[ 1.02614538e-05 -5.01130992e-06 7.83358330e-06] [-1.02614538e-05 5.01130992e-06 7.83358330e-06] [-1.02614538e-05 -5.01130992e-06 -7.83358330e-06] [ 1.02614538e-05 5.01130992e-06 -7.83358330e-06] [ 5.80256964e-07 -5.81591973e-06 1.55916644e-06] [-5.80256964e-07 5.81591973e-06 1.55916644e-06] [-5.80256964e-07 -5.81591973e-06 -1.55916644e-06] [ 5.80256964e-07 5.81591973e-06 -1.55916644e-06] [-1.30428807e-06 5.82783840e-06 6.90521209e-06] [ 1.30428807e-06 -5.82783840e-06 6.90521209e-06] [ 1.30428807e-06 5.82783840e-06 -6.90521209e-06] [-1.30428807e-06 -5.82783840e-06 -6.90521209e-06] [-7.81503949e-06 -2.81143761e-06 5.50036087e-06] [ 7.81503949e-06 2.81143761e-06 5.50036087e-06] [ 7.81503949e-06 -2.81143761e-06 -5.50036087e-06] [-7.81503949e-06 2.81143761e-06 -5.50036087e-06] [ 2.68290203e-05 -1.06120813e-05 7.86327032e-06] [-2.68290203e-05 1.06120813e-05 7.86327032e-06] [-2.68290203e-05 -1.06120813e-05 -7.86327032e-06] [ 2.68290203e-05 1.06120813e-05 -7.86327032e-06] [ 5.18760379e-06 -3.14688715e-06 -4.33507709e-07] [-5.18760379e-06 3.14688715e-06 -4.33507709e-07] [-5.18760379e-06 -3.14688715e-06 4.33507709e-07] [ 5.18760379e-06 3.14688715e-06 4.33507709e-07] [-1.54903454e-05 1.43496633e-05 -6.25779761e-06] [ 1.54903454e-05 -1.43496633e-05 -6.25779761e-06] [ 1.54903454e-05 1.43496633e-05 6.25779761e-06] [-1.54903454e-05 -1.43496633e-05 6.25779761e-06] [ 6.26322843e-06 -1.64943917e-06 -1.54250510e-05] [-6.26322843e-06 1.64943917e-06 -1.54250510e-05] [-6.26322843e-06 -1.64943917e-06 1.54250510e-05] [ 6.26322843e-06 1.64943917e-06 1.54250510e-05] [-3.88674667e-05 1.58639273e-05 -9.63635541e-06] [ 3.88674667e-05 -1.58639273e-05 -9.63635541e-06] [ 3.88674667e-05 1.58639273e-05 9.63635541e-06] [-3.88674667e-05 -1.58639273e-05 9.63635541e-06]] stress = [ 2.14082386e-07 -3.36558383e-08 -1.95773430e-07 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.524189931167639 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1