element(s): ['C', 'O', 'V'] AFLOW prototype label: A6B6C_oP52_62_2c2d_2c2d_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', '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: 1 Parameter values for parameter set 0: ['12.5776', '0.94697717', '0.50733049', '0.22261782', '0.68548111', '0.033492358', '0.19241973', '0.27812889', '0.54014056', '0.97956808', '0.33984507', '0.12750624', '0.93777724', '0.96825363', '0.87218767', '0.17228914', '0.77799167', '0.87377813', '0.95260747', '0.024485082', '0.94177861', '0.23398563', '0.72379472', '0.94493053', '0.89052827'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'V'] representative atom coordinates = [[0.22261782 0.25 0.68548111] [0.03349236 0.25 0.19241973] [0.96825363 0.87218767 0.17228914] [0.77799167 0.87377813 0.95260747] [0.27812889 0.25 0.54014056] [0.97956808 0.25 0.33984507] [0.02448508 0.94177861 0.23398563] [0.72379472 0.94493053 0.89052827] [0.12750624 0.25 0.93777724]] spacegroup = 62 cell = [[12.5776, 0, 0], [0, 11.9107, 0], [0, 0, 6.381]] ========================================= Step Time Energy fmax BFGS: 0 15:50:46 -268.799664 18.192090 BFGS: 1 15:50:46 -259.451012 4.088542 BFGS: 2 15:50:46 -241.712269 84.395121 BFGS: 3 15:50:46 -251.491509 69.972229 BFGS: 4 15:50:46 -261.629444 14.518746 BFGS: 5 15:50:46 -210.328923 60.775136 BFGS: 6 15:50:46 -253.391264 54.389411 BFGS: 7 15:50:46 -262.296927 15.121986 BFGS: 8 15:50:46 -265.189083 14.669552 BFGS: 9 15:50:47 -267.905644 17.940922 BFGS: 10 15:50:47 -268.878997 38.017813 BFGS: 11 15:50:47 -270.495758 14.158992 BFGS: 12 15:50:47 -271.168207 56.363580 BFGS: 13 15:50:47 -274.155077 52.397658 BFGS: 14 15:50:47 -276.582610 50.751341 BFGS: 15 15:50:47 -278.998719 45.997996 BFGS: 16 15:50:47 -281.485944 39.966216 BFGS: 17 15:50:47 -283.899109 45.973342 BFGS: 18 15:50:47 -286.294382 50.659963 BFGS: 19 15:50:47 -288.660625 52.479919 BFGS: 20 15:50:47 -290.960567 50.613093 BFGS: 21 15:50:48 -292.999927 43.466775 BFGS: 22 15:50:48 -294.728197 19.872244 BFGS: 23 15:50:48 -295.493489 5.920939 BFGS: 24 15:50:48 -296.065370 18.110886 BFGS: 25 15:50:48 -296.787037 15.670802 BFGS: 26 15:50:48 -297.550993 16.316000 BFGS: 27 15:50:48 -298.395233 16.815671 BFGS: 28 15:50:48 -299.147394 16.117817 BFGS: 29 15:50:48 -299.853310 13.343231 BFGS: 30 15:50:48 -300.447810 8.625258 BFGS: 31 15:50:49 -300.896493 1.946410 BFGS: 32 15:50:49 -301.141327 5.253439 BFGS: 33 15:50:49 -301.307778 5.597963 BFGS: 34 15:50:49 -301.457977 3.386704 BFGS: 35 15:50:49 -301.503420 2.622491 BFGS: 36 15:50:49 -301.599555 2.801879 BFGS: 37 15:50:49 -301.644087 2.420309 BFGS: 38 15:50:49 -301.674349 1.894167 BFGS: 39 15:50:49 -301.697698 1.175595 BFGS: 40 15:50:49 -301.729843 0.966837 BFGS: 41 15:50:49 -301.753679 0.761212 BFGS: 42 15:50:49 -301.764813 0.427209 BFGS: 43 15:50:49 -301.778157 1.340655 BFGS: 44 15:50:49 -301.796039 1.112869 BFGS: 45 15:50:49 -301.843435 2.835917 BFGS: 46 15:50:49 -301.906635 2.920174 BFGS: 47 15:50:49 -301.986836 1.349273 BFGS: 48 15:50:49 -302.019800 3.567838 BFGS: 49 15:50:50 -302.027168 4.794764 BFGS: 50 15:50:50 -302.059336 1.251833 BFGS: 51 15:50:50 -302.072124 2.031080 BFGS: 52 15:50:50 -302.098880 1.133578 BFGS: 53 15:50:50 -302.148441 2.214102 BFGS: 54 15:50:50 -302.190881 2.223681 BFGS: 55 15:50:50 -302.228790 2.000057 BFGS: 56 15:50:50 -302.262967 1.322874 BFGS: 57 15:50:50 -302.287317 1.470051 BFGS: 58 15:50:50 -302.307089 0.796496 BFGS: 59 15:50:50 -302.316697 1.238519 BFGS: 60 15:50:50 -302.323595 1.280670 BFGS: 61 15:50:50 -302.339804 0.565388 BFGS: 62 15:50:51 -302.354888 0.486824 BFGS: 63 15:50:51 -302.361249 0.587530 BFGS: 64 15:50:51 -302.347002 1.771283 BFGS: 65 15:50:51 -302.366402 0.592549 BFGS: 66 15:50:51 -302.369916 0.375984 BFGS: 67 15:50:52 -302.373950 0.633156 BFGS: 68 15:50:52 -302.383204 1.138487 BFGS: 69 15:50:52 -302.393475 1.549947 BFGS: 70 15:50:52 -302.406998 1.399822 BFGS: 71 15:50:53 -302.425426 1.199326 BFGS: 72 15:50:53 -302.448717 1.069584 BFGS: 73 15:50:53 -302.469093 1.056706 BFGS: 74 15:50:53 -302.494393 0.605277 BFGS: 75 15:50:53 -302.502790 1.272713 BFGS: 76 15:50:53 -302.513646 1.013266 BFGS: 77 15:50:53 -302.522500 0.751344 BFGS: 78 15:50:54 -302.532036 0.594796 BFGS: 79 15:50:54 -302.541692 0.435240 BFGS: 80 15:50:54 -302.549801 0.618444 BFGS: 81 15:50:54 -302.555649 0.758317 BFGS: 82 15:50:54 -302.563805 0.944271 BFGS: 83 15:50:55 -302.571618 0.733524 BFGS: 84 15:50:55 -302.580279 0.577428 BFGS: 85 15:50:55 -302.588055 0.628860 BFGS: 86 15:50:55 -302.596804 0.472919 BFGS: 87 15:50:55 -302.604085 0.639038 BFGS: 88 15:50:56 -302.612130 0.587897 BFGS: 89 15:50:56 -302.619757 0.608085 BFGS: 90 15:50:56 -302.627380 0.583749 BFGS: 91 15:50:57 -302.634910 0.560024 BFGS: 92 15:50:57 -302.641985 0.577793 BFGS: 93 15:50:57 -302.649447 0.476179 BFGS: 94 15:50:58 -302.655875 0.573498 BFGS: 95 15:50:58 -302.663019 0.388561 BFGS: 96 15:50:58 -302.668846 0.571840 BFGS: 97 15:50:58 -302.675128 0.496414 BFGS: 98 15:50:59 -302.681018 0.509422 BFGS: 99 15:50:59 -302.686744 0.468425 BFGS: 100 15:50:59 -302.692316 0.438970 BFGS: 101 15:51:00 -302.697580 0.407216 BFGS: 102 15:51:00 -302.702850 0.345455 BFGS: 103 15:51:00 -302.707631 0.354965 BFGS: 104 15:51:00 -302.712798 0.241869 BFGS: 105 15:51:00 -302.717036 0.340572 BFGS: 106 15:51:01 -302.721954 0.260514 BFGS: 107 15:51:01 -302.726377 0.274716 BFGS: 108 15:51:01 -302.731254 0.330923 BFGS: 109 15:51:02 -302.736123 0.266425 BFGS: 110 15:51:02 -302.741336 0.301253 BFGS: 111 15:51:02 -302.746755 0.235939 BFGS: 112 15:51:02 -302.752403 0.207779 BFGS: 113 15:51:03 -302.758365 0.157089 BFGS: 114 15:51:03 -302.764211 0.103703 BFGS: 115 15:51:03 -302.770760 0.113481 BFGS: 116 15:51:03 -302.775561 0.169512 BFGS: 117 15:51:04 -302.781936 0.266124 BFGS: 118 15:51:04 -302.786607 0.096554 BFGS: 119 15:51:04 -302.791699 0.381829 BFGS: 120 15:51:05 -302.795363 0.209539 BFGS: 121 15:51:05 -302.797480 0.916349 BFGS: 122 15:51:05 -302.799322 0.572409 BFGS: 123 15:51:06 -302.803101 0.292261 BFGS: 124 15:51:06 -302.807934 0.356664 BFGS: 125 15:51:06 -302.812826 0.318693 BFGS: 126 15:51:07 -302.817474 0.326108 BFGS: 127 15:51:07 -302.822270 0.326068 BFGS: 128 15:51:07 -302.827625 0.324184 BFGS: 129 15:51:07 -302.834363 0.467163 BFGS: 130 15:51:07 -302.844130 0.596402 BFGS: 131 15:51:08 -302.858648 0.587508 BFGS: 132 15:51:08 -302.870924 0.422521 BFGS: 133 15:51:08 -302.882737 0.627906 BFGS: 134 15:51:08 -302.892826 0.836423 BFGS: 135 15:51:09 -302.900647 0.861666 BFGS: 136 15:51:09 -302.907234 0.764372 BFGS: 137 15:51:09 -302.912892 0.559628 BFGS: 138 15:51:10 -302.917640 0.272958 BFGS: 139 15:51:10 -302.921458 0.269940 BFGS: 140 15:51:10 -302.924568 0.514112 BFGS: 141 15:51:11 -302.927084 0.312483 BFGS: 142 15:51:11 -302.932962 0.490254 BFGS: 143 15:51:12 -302.939903 1.222626 BFGS: 144 15:51:12 -302.950467 1.813033 BFGS: 145 15:51:13 -302.963628 2.051437 BFGS: 146 15:51:13 -302.977798 1.916596 BFGS: 147 15:51:13 -302.994374 1.513861 BFGS: 148 15:51:14 -303.007025 0.871085 BFGS: 149 15:51:14 -303.028206 0.657099 BFGS: 150 15:51:15 -303.041288 0.796208 BFGS: 151 15:51:15 -303.044718 0.499065 BFGS: 152 15:51:16 -303.047782 0.927584 BFGS: 153 15:51:16 -303.051664 0.361896 BFGS: 154 15:51:16 -303.053359 0.377258 BFGS: 155 15:51:17 -303.040628 0.248970 BFGS: 156 15:51:17 -303.053081 0.299361 BFGS: 157 15:51:17 -303.051142 0.300973 BFGS: 158 15:51:17 -303.053972 0.284280 BFGS: 159 15:51:17 -303.041796 0.298164 BFGS: 160 15:51:17 -303.056461 0.302046 BFGS: 161 15:51:18 -303.053507 0.266333 BFGS: 162 15:51:18 -303.056163 0.291040 BFGS: 163 15:51:18 -303.047150 0.304853 BFGS: 164 15:51:18 -303.059077 0.317093 BFGS: 165 15:51:18 -303.056772 0.283900 BFGS: 166 15:51:18 -303.059983 0.306475 BFGS: 167 15:51:19 -303.054595 0.291398 BFGS: 168 15:51:19 -303.064200 0.323521 BFGS: 169 15:51:19 -303.064372 0.305860 BFGS: 170 15:51:19 -303.069111 0.315911 BFGS: 171 15:51:20 -303.076614 0.250395 BFGS: 172 15:51:20 -303.087950 0.246779 BFGS: 173 15:51:21 -303.104888 0.343558 BFGS: 174 15:51:21 -303.119141 0.697535 BFGS: 175 15:51:21 -303.128332 1.259400 BFGS: 176 15:51:22 -303.134068 1.099309 BFGS: 177 15:51:22 -303.137037 0.630585 BFGS: 178 15:51:22 -303.139950 0.598946 BFGS: 179 15:51:22 -303.141036 0.850809 BFGS: 180 15:51:23 -303.142657 0.262931 BFGS: 181 15:51:23 -303.143756 0.547141 BFGS: 182 15:51:23 -303.145559 0.410230 BFGS: 183 15:51:24 -303.147682 0.248301 BFGS: 184 15:51:24 -303.150205 0.360793 BFGS: 185 15:51:25 -303.152029 0.390427 BFGS: 186 15:51:25 -303.155572 0.478045 BFGS: 187 15:51:25 -303.155699 0.558499 BFGS: 188 15:51:26 -303.159536 0.606462 BFGS: 189 15:51:26 -303.160833 1.200438 BFGS: 190 15:51:26 -303.163876 0.959588 BFGS: 191 15:51:26 -303.163675 1.161670 BFGS: 192 15:51:27 -303.169889 1.343438 BFGS: 193 15:51:27 -303.174694 1.136169 BFGS: 194 15:51:28 -303.179263 1.056070 BFGS: 195 15:51:28 -303.184097 0.726995 BFGS: 196 15:51:28 -303.188624 0.622081 BFGS: 197 15:51:29 -303.192998 0.661720 BFGS: 198 15:51:29 -303.196677 0.421900 BFGS: 199 15:51:30 -303.201070 1.056041 BFGS: 200 15:51:30 -303.204029 0.477990 BFGS: 201 15:51:31 -303.206467 0.236972 BFGS: 202 15:51:31 -303.208843 0.334810 BFGS: 203 15:51:32 -303.209992 0.526059 BFGS: 204 15:51:32 -303.210877 0.456006 BFGS: 205 15:51:32 -303.211392 0.251922 BFGS: 206 15:51:33 -303.211533 0.234932 BFGS: 207 15:51:33 -303.212243 0.216840 BFGS: 208 15:51:33 -303.213985 0.482231 BFGS: 209 15:51:34 -303.216517 0.541163 BFGS: 210 15:51:34 -303.229639 0.965231 BFGS: 211 15:51:35 -303.235417 1.547801 BFGS: 212 15:51:35 -303.243062 0.841575 BFGS: 213 15:51:36 -303.247178 1.230304 BFGS: 214 15:51:36 -303.252155 0.589182 BFGS: 215 15:51:36 -303.254603 0.408271 BFGS: 216 15:51:37 -303.255985 0.282676 BFGS: 217 15:51:37 -303.256896 0.442780 BFGS: 218 15:51:37 -303.258801 0.481823 BFGS: 219 15:51:38 -303.260898 0.182536 BFGS: 220 15:51:38 -303.261770 0.224059 BFGS: 221 15:51:39 -303.262056 0.447267 BFGS: 222 15:51:39 -303.262307 0.372952 BFGS: 223 15:51:39 -303.261649 0.187085 BFGS: 224 15:51:40 -303.262459 0.239368 BFGS: 225 15:51:40 -303.254756 0.642914 BFGS: 226 15:51:40 -303.261939 0.352852 BFGS: 227 15:51:40 -303.261909 0.247624 BFGS: 228 15:51:41 -303.264049 0.224903 BFGS: 229 15:51:41 -303.264743 0.185968 BFGS: 230 15:51:41 -303.265049 0.234027 BFGS: 231 15:51:42 -303.267016 0.283676 BFGS: 232 15:51:42 -303.274184 1.153107 BFGS: 233 15:51:42 -303.276066 1.327424 BFGS: 234 15:51:42 -303.277949 1.091025 BFGS: 235 15:51:43 -303.279282 0.839754 BFGS: 236 15:51:43 -303.283380 1.451187 BFGS: 237 15:51:43 -303.286552 0.643891 BFGS: 238 15:51:43 -303.287516 1.707041 BFGS: 239 15:51:44 -303.289820 0.415369 BFGS: 240 15:51:44 -303.290330 0.566974 BFGS: 241 15:51:44 -303.290877 0.855961 BFGS: 242 15:51:45 -303.291622 0.612693 BFGS: 243 15:51:45 -303.293590 0.326971 BFGS: 244 15:51:45 -303.294719 0.232370 BFGS: 245 15:51:46 -303.295095 0.899295 BFGS: 246 15:51:46 -303.295410 0.535451 BFGS: 247 15:51:47 -303.295921 0.146664 BFGS: 248 15:51:47 -303.296124 0.243704 BFGS: 249 15:51:48 -303.296324 0.287398 BFGS: 250 15:51:48 -303.296479 0.171849 BFGS: 251 15:51:48 -303.296548 0.030524 BFGS: 252 15:51:48 -303.296655 0.024094 BFGS: 253 15:51:49 -303.297282 0.064811 BFGS: 254 15:51:49 -303.297657 0.259080 BFGS: 255 15:51:49 -303.298141 0.533993 BFGS: 256 15:51:49 -303.299035 0.690321 BFGS: 257 15:51:50 -303.299584 0.531251 BFGS: 258 15:51:50 -303.297912 0.592077 BFGS: 259 15:51:50 -303.300114 0.161455 BFGS: 260 15:51:50 -303.300338 0.413970 BFGS: 261 15:51:50 -303.299335 0.551707 BFGS: 262 15:51:51 -303.300527 0.264818 BFGS: 263 15:51:51 -303.299804 0.170626 BFGS: 264 15:51:52 -303.300361 0.072564 BFGS: 265 15:51:52 -303.298789 0.443677 BFGS: 266 15:51:53 -303.300957 0.158372 BFGS: 267 15:51:53 -303.300945 0.156236 BFGS: 268 15:51:53 -303.301222 0.089838 BFGS: 269 15:51:54 -303.301266 0.094579 BFGS: 270 15:51:54 -303.301447 0.126876 BFGS: 271 15:51:54 -303.288560 4.641275 BFGS: 272 15:51:55 -303.302771 0.233890 BFGS: 273 15:51:55 -303.303210 0.114747 BFGS: 274 15:51:55 -303.304495 0.957726 BFGS: 275 15:51:56 -303.305056 0.699475 BFGS: 276 15:51:56 -303.306008 0.452881 BFGS: 277 15:51:57 -303.306580 0.161012 BFGS: 278 15:51:57 -303.306598 0.844201 BFGS: 279 15:51:57 -303.307122 0.125874 BFGS: 280 15:51:58 -303.307255 0.145813 BFGS: 281 15:51:58 -303.307370 0.226481 BFGS: 282 15:51:58 -303.307502 0.096647 BFGS: 283 15:51:58 -303.307549 0.084994 BFGS: 284 15:51:59 -303.307658 0.107003 BFGS: 285 15:51:59 -303.307851 0.084671 BFGS: 286 15:51:59 -303.308034 0.139235 BFGS: 287 15:52:00 -303.308074 0.236390 BFGS: 288 15:52:00 -303.308137 0.078901 BFGS: 289 15:52:01 -303.308167 0.067133 BFGS: 290 15:52:01 -303.308257 0.079784 BFGS: 291 15:52:01 -303.308425 0.151033 BFGS: 292 15:52:01 -303.308801 0.241314 BFGS: 293 15:52:02 -303.308982 0.262942 BFGS: 294 15:52:02 -303.309463 0.329892 BFGS: 295 15:52:02 -303.310193 0.170325 BFGS: 296 15:52:03 -303.310783 0.129868 BFGS: 297 15:52:03 -303.311074 0.184703 BFGS: 298 15:52:03 -303.311343 0.301927 BFGS: 299 15:52:04 -303.311582 0.225153 BFGS: 300 15:52:04 -303.311695 0.618322 BFGS: 301 15:52:05 -303.311819 0.218137 BFGS: 302 15:52:05 -303.312019 0.192372 BFGS: 303 15:52:05 -303.312677 0.166533 BFGS: 304 15:52:06 -303.313102 0.699768 BFGS: 305 15:52:06 -303.313697 0.387235 BFGS: 306 15:52:06 -303.314128 0.272892 BFGS: 307 15:52:07 -303.314442 0.261121 BFGS: 308 15:52:07 -303.314572 0.133271 BFGS: 309 15:52:08 -303.314652 0.219163 BFGS: 310 15:52:08 -303.314735 0.090972 BFGS: 311 15:52:08 -303.314791 0.109641 BFGS: 312 15:52:09 -303.314824 0.056797 BFGS: 313 15:52:09 -303.314838 0.067377 BFGS: 314 15:52:10 -303.314819 0.075540 BFGS: 315 15:52:10 -303.314847 0.056494 BFGS: 316 15:52:10 -303.314847 0.051200 BFGS: 317 15:52:11 -303.314869 0.058826 BFGS: 318 15:52:11 -303.314900 0.031965 BFGS: 319 15:52:12 -303.314891 0.052601 BFGS: 320 15:52:12 -303.314945 0.037383 BFGS: 321 15:52:12 -303.314971 0.064723 BFGS: 322 15:52:13 -303.315015 0.152141 BFGS: 323 15:52:13 -303.315046 0.033082 BFGS: 324 15:52:14 -303.315098 0.035644 BFGS: 325 15:52:14 -303.314856 0.069304 BFGS: 326 15:52:14 -303.315117 0.051333 BFGS: 327 15:52:14 -303.313169 0.577006 BFGS: 328 15:52:15 -303.314823 0.058381 BFGS: 329 15:52:15 -303.314637 0.088435 BFGS: 330 15:52:15 -303.315222 0.025038 BFGS: 331 15:52:15 -303.315155 0.051713 BFGS: 332 15:52:16 -303.315278 0.051211 BFGS: 333 15:52:16 -303.312089 0.994598 BFGS: 334 15:52:16 -303.314847 0.055470 BFGS: 335 15:52:16 -303.314898 0.067715 BFGS: 336 15:52:16 -303.315246 0.020539 BFGS: 337 15:52:17 -303.315302 0.051600 BFGS: 338 15:52:17 -303.315321 0.020461 BFGS: 339 15:52:17 -303.315355 0.019646 BFGS: 340 15:52:17 -303.315134 0.069133 BFGS: 341 15:52:18 -303.315285 0.053640 BFGS: 342 15:52:18 -303.314531 0.047248 BFGS: 343 15:52:18 -303.315329 0.047683 BFGS: 344 15:52:18 -303.314801 0.141635 BFGS: 345 15:52:18 -303.315262 0.055354 BFGS: 346 15:52:19 -303.314672 0.053436 BFGS: 347 15:52:19 -303.315421 0.023956 BFGS: 348 15:52:19 -303.314363 0.116673 BFGS: 349 15:52:20 -303.315164 0.098397 BFGS: 350 15:52:20 -303.314629 0.034591 BFGS: 351 15:52:21 -303.315513 0.032582 BFGS: 352 15:52:21 -303.314358 0.107288 BFGS: 353 15:52:21 -303.315183 0.089892 BFGS: 354 15:52:22 -303.314677 0.035703 BFGS: 355 15:52:23 -303.315560 0.031432 BFGS: 356 15:52:23 -303.314395 0.107182 BFGS: 357 15:52:23 -303.315219 0.095810 BFGS: 358 15:52:23 -303.314632 0.041362 BFGS: 359 15:52:24 -303.315582 0.034830 BFGS: 360 15:52:24 -303.314296 0.107821 BFGS: 361 15:52:25 -303.315230 0.092186 BFGS: 362 15:52:25 -303.314639 0.041049 BFGS: 363 15:52:25 -303.315628 0.034822 BFGS: 364 15:52:26 -303.314318 0.108116 BFGS: 365 15:52:26 -303.315267 0.092820 BFGS: 366 15:52:26 -303.314616 0.043175 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BFGS: 767 15:53:24 -303.320114 0.043491 BFGS: 768 15:53:24 -303.319965 0.033486 BFGS: 769 15:53:24 -303.320083 0.024653 BFGS: 770 15:53:24 -303.319320 0.124402 BFGS: 771 15:53:24 -303.320172 0.020893 BFGS: 772 15:53:24 -303.320106 0.044846 BFGS: 773 15:53:24 -303.320170 0.036414 BFGS: 774 15:53:24 -303.320082 0.024543 BFGS: 775 15:53:24 -303.320134 0.022620 BFGS: 776 15:53:24 -303.319133 0.126669 BFGS: 777 15:53:24 -303.320139 0.041429 BFGS: 778 15:53:24 -303.319960 0.036905 BFGS: 779 15:53:24 -303.320078 0.024502 BFGS: 780 15:53:24 -303.319326 0.124595 BFGS: 781 15:53:24 -303.320170 0.020624 BFGS: 782 15:53:24 -303.320110 0.045336 BFGS: 783 15:53:24 -303.320177 0.034135 BFGS: 784 15:53:24 -303.320101 0.023583 BFGS: 785 15:53:25 -303.320143 0.021838 BFGS: 786 15:53:25 -303.319096 0.127307 BFGS: 787 15:53:25 -303.320126 0.042918 BFGS: 788 15:53:25 -303.319921 0.044898 BFGS: 789 15:53:25 -303.320060 0.024720 BFGS: 790 15:53:25 -303.319383 0.124175 BFGS: 791 15:53:25 -303.320157 0.020983 BFGS: 792 15:53:25 -303.320134 0.042162 BFGS: 793 15:53:25 -303.320180 0.019549 BFGS: 794 15:53:25 -303.320177 0.035101 BFGS: 795 15:53:25 -303.320185 0.018987 BFGS: 796 15:53:25 -303.320184 0.030467 BFGS: 797 15:53:25 -303.320186 0.025701 BFGS: 798 15:53:25 -303.320181 0.018760 BFGS: 799 15:53:25 -303.320184 0.018568 BFGS: 800 15:53:25 -303.318776 0.131295 BFGS: 801 15:53:25 -303.320014 0.114279 BFGS: 802 15:53:25 -303.319752 0.099443 BFGS: 803 15:53:25 -303.319961 0.046085 BFGS: 804 15:53:26 -303.319551 0.123084 BFGS: 805 15:53:26 -303.320095 0.023047 BFGS: 806 15:53:26 -303.320171 0.020328 BFGS: 807 15:53:26 -303.318928 0.130114 BFGS: 808 15:53:26 -303.320062 0.046685 BFGS: 809 15:53:26 -303.319750 0.086418 BFGS: 810 15:53:26 -303.319986 0.032946 BFGS: 811 15:53:26 -303.319548 0.123245 BFGS: 812 15:53:26 -303.320108 0.022394 BFGS: 813 15:53:26 -303.320179 0.019642 BFGS: 814 15:53:26 -303.318942 0.130243 BFGS: 815 15:53:26 -303.320050 0.048462 BFGS: 816 15:53:26 -303.319778 0.072443 BFGS: 817 15:53:26 -303.319994 0.027975 BFGS: 818 15:53:26 -303.319561 0.123247 BFGS: 819 15:53:26 -303.320112 0.021990 BFGS: 820 15:53:26 -303.320182 0.019264 BFGS: 821 15:53:26 -303.318958 0.130282 BFGS: 822 15:53:27 -303.320048 0.048983 BFGS: 823 15:53:27 -303.319789 0.065657 BFGS: 824 15:53:27 -303.319997 0.025713 BFGS: 825 15:53:27 -303.319574 0.123213 BFGS: 826 15:53:27 -303.320114 0.021666 BFGS: 827 15:53:27 -303.320183 0.018990 BFGS: 828 15:53:27 -303.318972 0.130323 BFGS: 829 15:53:27 -303.320049 0.048942 BFGS: 830 15:53:27 -303.319795 0.061866 BFGS: 831 15:53:27 -303.319998 0.024468 BFGS: 832 15:53:27 -303.319585 0.123194 BFGS: 833 15:53:27 -303.320114 0.021362 BFGS: 834 15:53:27 -303.320184 0.018749 BFGS: 835 15:53:27 -303.318982 0.130382 BFGS: 836 15:53:27 -303.320049 0.048907 BFGS: 837 15:53:27 -303.319797 0.059403 BFGS: 838 15:53:27 -303.319998 0.023879 BFGS: 839 15:53:27 -303.319594 0.123195 BFGS: 840 15:53:27 -303.320114 0.021057 BFGS: 841 15:53:27 -303.320184 0.018520 BFGS: 842 15:53:27 -303.318991 0.130455 BFGS: 843 15:53:27 -303.320050 0.049075 BFGS: 844 15:53:27 -303.319799 0.057555 BFGS: 845 15:53:27 -303.319997 0.023498 BFGS: 846 15:53:28 -303.319602 0.123210 BFGS: 847 15:53:28 -303.320115 0.020744 BFGS: 848 15:53:28 -303.320185 0.018297 BFGS: 849 15:53:28 -303.318998 0.130538 BFGS: 850 15:53:28 -303.320049 0.049230 BFGS: 851 15:53:28 -303.319801 0.055997 BFGS: 852 15:53:28 -303.319997 0.023093 BFGS: 853 15:53:28 -303.319609 0.123235 BFGS: 854 15:53:28 -303.320115 0.020419 BFGS: 855 15:53:28 -303.320185 0.018080 BFGS: 856 15:53:28 -303.319005 0.130625 BFGS: 857 15:53:28 -303.320049 0.049385 BFGS: 858 15:53:28 -303.319802 0.054576 BFGS: 859 15:53:28 -303.319997 0.022657 BFGS: 860 15:53:28 -303.319615 0.123267 BFGS: 861 15:53:28 -303.320115 0.020081 BFGS: 862 15:53:28 -303.320186 0.017872 BFGS: 863 15:53:28 -303.319011 0.130715 BFGS: 864 15:53:28 -303.320047 0.049547 BFGS: 865 15:53:28 -303.319803 0.053218 BFGS: 866 15:53:29 -303.319997 0.022185 BFGS: 867 15:53:29 -303.319621 0.123305 BFGS: 868 15:53:29 -303.320116 0.019730 BFGS: 869 15:53:29 -303.320187 0.017677 BFGS: 870 15:53:29 -303.319016 0.130807 BFGS: 871 15:53:29 -303.320045 0.049721 BFGS: 872 15:53:29 -303.319805 0.051882 BFGS: 873 15:53:29 -303.319996 0.021668 BFGS: 874 15:53:29 -303.319627 0.123347 BFGS: 875 15:53:29 -303.320117 0.019365 BFGS: 876 15:53:29 -303.320188 0.017499 BFGS: 877 15:53:29 -303.319021 0.130901 BFGS: 878 15:53:29 -303.320043 0.049907 BFGS: 879 15:53:29 -303.319806 0.050543 BFGS: 880 15:53:29 -303.319997 0.021096 BFGS: 881 15:53:29 -303.319632 0.123395 BFGS: 882 15:53:29 -303.320118 0.018989 BFGS: 883 15:53:29 -303.320190 0.017344 BFGS: 884 15:53:30 -303.319025 0.130998 BFGS: 885 15:53:30 -303.320040 0.050107 BFGS: 886 15:53:30 -303.319808 0.049179 BFGS: 887 15:53:30 -303.319997 0.020454 BFGS: 888 15:53:30 -303.319637 0.123450 BFGS: 889 15:53:30 -303.320119 0.018605 BFGS: 890 15:53:30 -303.320191 0.017218 BFGS: 891 15:53:30 -303.319029 0.131098 BFGS: 892 15:53:30 -303.320037 0.050322 BFGS: 893 15:53:30 -303.319810 0.047759 BFGS: 894 15:53:30 -303.319997 0.019720 BFGS: 895 15:53:30 -303.319633 0.062636 BFGS: 896 15:53:30 -303.320121 0.017722 BFGS: 897 15:53:30 -303.320195 0.016236 BFGS: 898 15:53:30 -303.319015 0.131211 BFGS: 899 15:53:30 -303.320031 0.050340 BFGS: 900 15:53:30 -303.319814 0.047083 BFGS: 901 15:53:30 -303.319999 0.018850 BFGS: 902 15:53:30 -303.319628 0.062472 BFGS: 903 15:53:31 -303.320123 0.016828 BFGS: 904 15:53:31 -303.320197 0.015292 BFGS: 905 15:53:31 -303.319008 0.131248 BFGS: 906 15:53:31 -303.320028 0.050266 BFGS: 907 15:53:31 -303.319816 0.046303 BFGS: 908 15:53:31 -303.320000 0.017840 BFGS: 909 15:53:31 -303.319624 0.062334 BFGS: 910 15:53:31 -303.320124 0.015862 BFGS: 911 15:53:31 -303.320198 0.014857 BFGS: 912 15:53:31 -303.319004 0.131279 BFGS: 913 15:53:31 -303.320026 0.050216 BFGS: 914 15:53:31 -303.319817 0.045491 BFGS: 915 15:53:31 -303.320001 0.016582 BFGS: 916 15:53:31 -303.319622 0.062274 BFGS: 917 15:53:31 -303.320125 0.015813 BFGS: 918 15:53:31 -303.320199 0.014899 BFGS: 919 15:53:31 -303.319003 0.131319 BFGS: 920 15:53:31 -303.320024 0.050359 BFGS: 921 15:53:31 -303.319817 0.045295 BFGS: 922 15:53:32 -303.320001 0.016126 BFGS: 923 15:53:32 -303.319619 0.062296 BFGS: 924 15:53:32 -303.320126 0.015807 BFGS: 925 15:53:32 -303.320200 0.014911 BFGS: 926 15:53:32 -303.319001 0.080867 BFGS: 927 15:53:32 -303.320023 0.051724 BFGS: 928 15:53:32 -303.319819 0.048005 BFGS: 929 15:53:32 -303.320002 0.017065 BFGS: 930 15:53:32 -303.319616 0.062085 BFGS: 931 15:53:32 -303.320127 0.015731 BFGS: 932 15:53:32 -303.320202 0.014959 BFGS: 933 15:53:32 -303.318993 0.131422 BFGS: 934 15:53:32 -303.320021 0.051363 BFGS: 935 15:53:32 -303.319817 0.048673 BFGS: 936 15:53:32 -303.320000 0.018410 BFGS: 937 15:53:32 -303.319582 0.060489 BFGS: 938 15:53:32 -303.320128 0.015608 BFGS: 939 15:53:32 -303.320205 0.014933 BFGS: 940 15:53:32 -303.318970 0.080478 BFGS: 941 15:53:33 -303.320014 0.050802 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0.021936 BFGS: 9874 15:58:29 -303.318521 0.083857 BFGS: 9875 15:58:29 -303.321109 0.022860 BFGS: 9876 15:58:29 -303.321389 0.025592 BFGS: 9877 15:58:29 -303.314983 0.145784 BFGS: 9878 15:58:29 -303.321238 0.050372 BFGS: 9879 15:58:29 -303.319952 0.046436 BFGS: 9880 15:58:29 -303.320651 0.021933 BFGS: 9881 15:58:29 -303.318525 0.083819 BFGS: 9882 15:58:29 -303.321110 0.022854 BFGS: 9883 15:58:29 -303.321389 0.025579 BFGS: 9884 15:58:29 -303.314992 0.145664 BFGS: 9885 15:58:29 -303.321239 0.050361 BFGS: 9886 15:58:29 -303.319953 0.046388 BFGS: 9887 15:58:29 -303.320651 0.021929 BFGS: 9888 15:58:30 -303.318530 0.083782 BFGS: 9889 15:58:30 -303.321110 0.022847 BFGS: 9890 15:58:30 -303.321389 0.025567 BFGS: 9891 15:58:30 -303.315001 0.145545 BFGS: 9892 15:58:30 -303.321239 0.050351 BFGS: 9893 15:58:30 -303.319954 0.046340 BFGS: 9894 15:58:30 -303.320652 0.021926 BFGS: 9895 15:58:30 -303.318535 0.083744 BFGS: 9896 15:58:30 -303.321110 0.022841 BFGS: 9897 15:58:30 -303.321389 0.025554 BFGS: 9898 15:58:30 -303.315009 0.145426 BFGS: 9899 15:58:30 -303.321240 0.050340 BFGS: 9900 15:58:30 -303.319955 0.046292 BFGS: 9901 15:58:30 -303.320653 0.021922 BFGS: 9902 15:58:30 -303.318540 0.083707 BFGS: 9903 15:58:30 -303.321110 0.022834 BFGS: 9904 15:58:30 -303.321389 0.025541 BFGS: 9905 15:58:30 -303.315018 0.145307 BFGS: 9906 15:58:30 -303.321240 0.050330 BFGS: 9907 15:58:30 -303.319956 0.046244 BFGS: 9908 15:58:30 -303.320653 0.021919 BFGS: 9909 15:58:30 -303.318544 0.083669 BFGS: 9910 15:58:30 -303.321111 0.022828 BFGS: 9911 15:58:30 -303.321389 0.025529 BFGS: 9912 15:58:30 -303.315027 0.145189 BFGS: 9913 15:58:30 -303.321241 0.050319 BFGS: 9914 15:58:30 -303.319957 0.046196 BFGS: 9915 15:58:30 -303.320654 0.021915 BFGS: 9916 15:58:30 -303.318549 0.083632 BFGS: 9917 15:58:30 -303.321111 0.022821 BFGS: 9918 15:58:30 -303.321389 0.025516 BFGS: 9919 15:58:30 -303.315036 0.145070 BFGS: 9920 15:58:30 -303.321241 0.050308 BFGS: 9921 15:58:30 -303.319958 0.046148 BFGS: 9922 15:58:30 -303.320654 0.021912 BFGS: 9923 15:58:30 -303.318554 0.083594 BFGS: 9924 15:58:30 -303.321111 0.022815 BFGS: 9925 15:58:30 -303.321389 0.025503 BFGS: 9926 15:58:31 -303.315045 0.144952 BFGS: 9927 15:58:31 -303.321242 0.050298 BFGS: 9928 15:58:31 -303.319959 0.046100 BFGS: 9929 15:58:31 -303.320655 0.021908 BFGS: 9930 15:58:31 -303.318558 0.083557 BFGS: 9931 15:58:31 -303.321111 0.022808 BFGS: 9932 15:58:31 -303.321389 0.025491 BFGS: 9933 15:58:31 -303.315053 0.144834 BFGS: 9934 15:58:31 -303.321242 0.050287 BFGS: 9935 15:58:31 -303.319960 0.046053 BFGS: 9936 15:58:31 -303.320655 0.021905 BFGS: 9937 15:58:31 -303.318563 0.083519 BFGS: 9938 15:58:31 -303.321111 0.022802 BFGS: 9939 15:58:31 -303.321389 0.025478 BFGS: 9940 15:58:31 -303.315062 0.144716 BFGS: 9941 15:58:31 -303.321243 0.050277 BFGS: 9942 15:58:31 -303.319961 0.046005 BFGS: 9943 15:58:31 -303.320656 0.021901 BFGS: 9944 15:58:31 -303.318567 0.083482 BFGS: 9945 15:58:31 -303.321112 0.022795 BFGS: 9946 15:58:31 -303.321389 0.025465 BFGS: 9947 15:58:31 -303.315071 0.144598 BFGS: 9948 15:58:31 -303.321244 0.050266 BFGS: 9949 15:58:31 -303.319962 0.045957 BFGS: 9950 15:58:31 -303.320656 0.021898 BFGS: 9951 15:58:31 -303.318572 0.083445 BFGS: 9952 15:58:31 -303.321112 0.022789 BFGS: 9953 15:58:31 -303.321389 0.025453 BFGS: 9954 15:58:31 -303.315079 0.144481 BFGS: 9955 15:58:31 -303.321244 0.050255 BFGS: 9956 15:58:31 -303.319963 0.045909 BFGS: 9957 15:58:31 -303.320657 0.021895 BFGS: 9958 15:58:31 -303.318577 0.083407 BFGS: 9959 15:58:31 -303.321112 0.022782 BFGS: 9960 15:58:31 -303.321390 0.025440 BFGS: 9961 15:58:31 -303.315088 0.144364 BFGS: 9962 15:58:31 -303.321245 0.050245 BFGS: 9963 15:58:31 -303.319964 0.045862 BFGS: 9964 15:58:32 -303.320657 0.021891 BFGS: 9965 15:58:32 -303.318581 0.083370 BFGS: 9966 15:58:32 -303.321112 0.022776 BFGS: 9967 15:58:32 -303.321390 0.025428 BFGS: 9968 15:58:32 -303.315097 0.144247 BFGS: 9969 15:58:32 -303.321245 0.050234 BFGS: 9970 15:58:32 -303.319965 0.045814 BFGS: 9971 15:58:32 -303.320658 0.021888 BFGS: 9972 15:58:32 -303.318586 0.083333 BFGS: 9973 15:58:32 -303.321113 0.022770 BFGS: 9974 15:58:32 -303.321390 0.025415 BFGS: 9975 15:58:32 -303.315105 0.144130 BFGS: 9976 15:58:32 -303.321246 0.050224 BFGS: 9977 15:58:32 -303.319965 0.045766 BFGS: 9978 15:58:32 -303.320658 0.021884 BFGS: 9979 15:58:32 -303.318590 0.083296 BFGS: 9980 15:58:32 -303.321113 0.022763 BFGS: 9981 15:58:32 -303.321390 0.025402 BFGS: 9982 15:58:32 -303.315114 0.144013 BFGS: 9983 15:58:32 -303.321246 0.050213 BFGS: 9984 15:58:32 -303.319966 0.045719 BFGS: 9985 15:58:32 -303.320659 0.021881 BFGS: 9986 15:58:32 -303.318595 0.083259 BFGS: 9987 15:58:32 -303.321113 0.022757 BFGS: 9988 15:58:32 -303.321390 0.025390 BFGS: 9989 15:58:32 -303.315122 0.143897 BFGS: 9990 15:58:32 -303.321247 0.050203 BFGS: 9991 15:58:32 -303.319967 0.045671 BFGS: 9992 15:58:32 -303.320659 0.021877 BFGS: 9993 15:58:32 -303.318600 0.083222 BFGS: 9994 15:58:32 -303.321113 0.022750 BFGS: 9995 15:58:32 -303.321390 0.025377 BFGS: 9996 15:58:32 -303.315131 0.143781 BFGS: 9997 15:58:32 -303.321247 0.050192 BFGS: 9998 15:58:32 -303.319968 0.045624 BFGS: 9999 15:58:32 -303.320660 0.021874 BFGS: 10000 15:58:32 -303.318604 0.083185 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.07475760528751794 eV/Angstrom Maximum stress component: 0.0007946348875371746 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[0.26588196 0.25 0.71376732] [0.23411804 0.75 0.21376732] [0.73411804 0.75 0.28623268] [0.76588196 0.25 0.78623268] [0.04531686 0.25 0.5089346 ] [0.45468314 0.75 0.0089346 ] [0.95468314 0.75 0.4910654 ] [0.54531686 0.25 0.9910654 ] [0.05952963 0.98203484 0.20444743] [0.44047037 0.01796516 0.70444743] [0.94047037 0.48203484 0.79555257] [0.55952963 0.51796516 0.29555257] [0.94047037 0.01796516 0.79555257] [0.55952963 0.98203484 0.29555257] [0.05952963 0.51796516 0.20444743] [0.44047037 0.48203484 0.70444743] [0.69173906 0.88905439 0.87940151] [0.80826094 0.11094561 0.37940151] [0.30826094 0.38905439 0.12059849] [0.19173906 0.61094561 0.62059849] [0.30826094 0.11094561 0.12059849] [0.19173906 0.88905439 0.62059849] [0.69173906 0.61094561 0.87940151] [0.80826094 0.38905439 0.37940151] [0.27069945 0.25 0.53513927] [0.22930055 0.75 0.03513927] [0.72930055 0.75 0.46486073] [0.77069945 0.25 0.96486073] [0.9866121 0.25 0.62675431] [0.5133879 0.75 0.12675431] [0.0133879 0.75 0.37324569] [0.4866121 0.25 0.87324569] [0.08348215 0.07744262 0.18254091] [0.41651785 0.92255738 0.68254091] [0.91651785 0.57744262 0.81745909] [0.58348215 0.42255738 0.31745909] [0.91651785 0.92255738 0.81745909] [0.58348215 0.07744262 0.31745909] [0.08348215 0.42255738 0.18254091] [0.41651785 0.57744262 0.68254091] [0.66489742 0.98794968 0.80083845] [0.83510258 0.01205032 0.30083845] [0.33510258 0.48794968 0.19916155] [0.16489742 0.51205032 0.69916155] [0.33510258 0.01205032 0.19916155] [0.16489742 0.98794968 0.69916155] [0.66489742 0.51205032 0.80083845] [0.83510258 0.48794968 0.30083845] [0.25792935 0.25 0.00684372] [0.24207065 0.75 0.50684372] [0.74207065 0.75 0.99315628] [0.75792935 0.25 0.49315628]] cellpar = Cell([[13.83052098472949, 7.526417523634579e-35, 0.0], [-2.2930226432443086e-34, 11.14854646286136, 0.0], [0.0, 0.0, 6.589666781180043]]) forces = [[ 9.74015228e-04 7.03572196e-29 -8.45140020e-04] [-9.74015228e-04 -5.30048383e-39 -8.45140020e-04] [-9.74015228e-04 -7.03572196e-29 8.45140020e-04] [ 9.74015228e-04 5.30048383e-39 8.45140020e-04] [-5.61690953e-03 2.25143103e-27 6.93268251e-03] [ 5.61690953e-03 2.25143103e-27 6.93268251e-03] [ 5.61690953e-03 -2.25143103e-27 -6.93268251e-03] [-5.61690953e-03 1.12571551e-26 -6.93268251e-03] [ 8.78939828e-04 5.04461310e-04 8.15163175e-04] [-8.78939828e-04 -5.04461310e-04 8.15163175e-04] [-8.78939828e-04 5.04461310e-04 -8.15163175e-04] [ 8.78939828e-04 -5.04461310e-04 -8.15163175e-04] [-8.78939828e-04 -5.04461310e-04 -8.15163175e-04] [ 8.78939828e-04 5.04461310e-04 -8.15163175e-04] [ 8.78939828e-04 -5.04461310e-04 8.15163175e-04] [-8.78939828e-04 5.04461310e-04 8.15163175e-04] [-1.72251249e-03 3.43053290e-03 -1.56440952e-03] [ 1.72251249e-03 -3.43053290e-03 -1.56440952e-03] [ 1.72251249e-03 3.43053290e-03 1.56440952e-03] [-1.72251249e-03 -3.43053290e-03 1.56440952e-03] [ 1.72251249e-03 -3.43053290e-03 1.56440952e-03] [-1.72251249e-03 3.43053290e-03 1.56440952e-03] [-1.72251249e-03 -3.43053290e-03 -1.56440952e-03] [ 1.72251249e-03 3.43053290e-03 -1.56440952e-03] [-1.00711648e-03 2.25143103e-27 8.84204182e-04] [ 1.00711648e-03 4.50286206e-27 8.84204182e-04] [ 1.00711648e-03 -2.25143103e-27 -8.84204182e-04] [-1.00711648e-03 4.50286206e-27 -8.84204182e-04] [ 7.47576053e-02 -4.50286206e-27 1.23296146e-02] [-7.47576053e-02 1.35085862e-26 1.23296146e-02] [-7.47576053e-02 4.50286206e-27 -1.23296146e-02] [ 7.47576053e-02 1.35085862e-26 -1.23296146e-02] [-9.15989122e-04 -5.45106697e-04 -8.39162938e-04] [ 9.15989122e-04 5.45106697e-04 -8.39162938e-04] [ 9.15989122e-04 -5.45106697e-04 8.39162938e-04] [-9.15989122e-04 5.45106697e-04 8.39162938e-04] [ 9.15989122e-04 5.45106697e-04 8.39162938e-04] [-9.15989122e-04 -5.45106697e-04 8.39162938e-04] [-9.15989122e-04 5.45106697e-04 -8.39162938e-04] [ 9.15989122e-04 -5.45106697e-04 -8.39162938e-04] [ 1.94273535e-03 -3.69164985e-03 1.67705605e-03] [-1.94273535e-03 3.69164985e-03 1.67705605e-03] [-1.94273535e-03 -3.69164985e-03 -1.67705605e-03] [ 1.94273535e-03 3.69164985e-03 -1.67705605e-03] [-1.94273535e-03 3.69164985e-03 -1.67705605e-03] [ 1.94273535e-03 -3.69164985e-03 -1.67705605e-03] [ 1.94273535e-03 3.69164985e-03 1.67705605e-03] [-1.94273535e-03 -3.69164985e-03 1.67705605e-03] [-6.90584512e-02 -9.00572411e-27 1.94235200e-02] [ 6.90584512e-02 5.40343447e-26 1.94235200e-02] [ 6.90584512e-02 9.00572411e-27 -1.94235200e-02] [-6.90584512e-02 -3.75808502e-37 -1.94235200e-02]] stress = [-7.94634888e-04 2.58887016e-05 -6.82262870e-05 0.00000000e+00 0.00000000e+00 -1.66899633e-38] energy per atom = -5.733672717530449 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0