element(s): ['C', 'H', 'O'] AFLOW prototype label: AB2C_oP80_60_c2d_5d_c2d Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3779', '1.302355', '0.93903007', '0.0055976307', '0.39603281', '0.27320821', '0.63725026', '0.30410201', '0.40956961', '0.82695426', '0.36824384', '0.45774976', '0.44813508', '0.35556668', '0.30552576', '0.60793114', '0.43384904', '0.14950563', '0.61134274', '0.2752196', '0.48557147', '0.75967684', '0.43446358', '0.360958', '0.89501794', '0.45691948', '0.37316064', '0.57693153', '0.18202617', '0.27834912', '0.76608798', '0.28823648'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.00559763 0.25 ] [0.27320821 0.63725026 0.30410201] [0.40956961 0.82695426 0.36824384] [0.45774976 0.44813508 0.35556668] [0.30552576 0.60793114 0.43384904] [0.14950563 0.61134274 0.2752196 ] [0.48557147 0.75967684 0.43446358] [0.360958 0.89501794 0.45691948] [0. 0.39603281 0.25 ] [0.37316064 0.57693153 0.18202617] [0.27834912 0.76608798 0.28823648]] spacegroup = 60 cell = [[8.3779, 0, 0], [0, 10.911, 0], [0, 0, 7.8671]] ========================================= Step Time Energy fmax BFGS: 0 14:21:13 -344.728753 6.156810 BFGS: 1 14:21:14 -345.031982 5.713333 BFGS: 2 14:21:15 -347.826120 1.894651 BFGS: 3 14:21:16 -349.634849 3.213853 BFGS: 4 14:21:16 -350.083885 7.440733 BFGS: 5 14:21:17 -351.544144 2.162643 BFGS: 6 14:21:18 -351.654042 3.468627 BFGS: 7 14:21:18 -352.117193 0.760568 BFGS: 8 14:21:19 -352.260253 0.952707 BFGS: 9 14:21:20 -352.351749 0.533330 BFGS: 10 14:21:22 -352.393800 0.204269 BFGS: 11 14:21:23 -352.423110 0.259455 BFGS: 12 14:21:24 -352.458702 0.258466 BFGS: 13 14:21:25 -352.473141 0.111945 BFGS: 14 14:21:27 -352.483588 0.093117 BFGS: 15 14:21:28 -352.490658 0.106899 BFGS: 16 14:21:29 -352.493322 0.070586 BFGS: 17 14:21:30 -352.493200 0.056432 BFGS: 18 14:21:31 -352.492954 0.078512 BFGS: 19 14:21:32 -352.496724 0.109035 BFGS: 20 14:21:33 -352.501511 0.130075 BFGS: 21 14:21:34 -352.508121 0.096536 BFGS: 22 14:21:35 -352.513416 0.073286 BFGS: 23 14:21:36 -352.520210 0.075324 BFGS: 24 14:21:36 -352.527063 0.118096 BFGS: 25 14:21:37 -352.533896 0.112260 BFGS: 26 14:21:39 -352.541176 0.093964 BFGS: 27 14:21:40 -352.549092 0.101120 BFGS: 28 14:21:41 -352.558277 0.135287 BFGS: 29 14:21:42 -352.568349 0.160991 BFGS: 30 14:21:42 -352.578786 0.138804 BFGS: 31 14:21:43 -352.589816 0.134472 BFGS: 32 14:21:43 -352.601020 0.152185 BFGS: 33 14:21:44 -352.612408 0.152903 BFGS: 34 14:21:44 -352.623468 0.144964 BFGS: 35 14:21:45 -352.634831 0.117878 BFGS: 36 14:21:45 -352.644892 0.143738 BFGS: 37 14:21:46 -352.657367 0.132221 BFGS: 38 14:21:47 -352.664765 0.162337 BFGS: 39 14:21:48 -352.675783 0.145544 BFGS: 40 14:21:49 -352.687555 0.146463 BFGS: 41 14:21:50 -352.701389 0.136587 BFGS: 42 14:21:51 -352.714425 0.126209 BFGS: 43 14:21:52 -352.727313 0.117780 BFGS: 44 14:21:53 -352.736957 0.138471 BFGS: 45 14:21:55 -352.747199 0.099128 BFGS: 46 14:21:55 -352.751791 0.144898 BFGS: 47 14:21:56 -352.758149 0.096953 BFGS: 48 14:21:58 -352.762347 0.106131 BFGS: 49 14:21:58 -352.766052 0.088312 BFGS: 50 14:21:59 -352.769282 0.110674 BFGS: 51 14:22:00 -352.774284 0.091152 BFGS: 52 14:22:01 -352.778022 0.099746 BFGS: 53 14:22:02 -352.782744 0.069319 BFGS: 54 14:22:03 -352.785795 0.073181 BFGS: 55 14:22:04 -352.788634 0.064995 BFGS: 56 14:22:04 -352.789655 0.072397 BFGS: 57 14:22:05 -352.790764 0.063970 BFGS: 58 14:22:05 -352.791670 0.061839 BFGS: 59 14:22:06 -352.792451 0.059101 BFGS: 60 14:22:07 -352.792953 0.058216 BFGS: 61 14:22:08 -352.793775 0.056825 BFGS: 62 14:22:08 -352.794833 0.055312 BFGS: 63 14:22:09 -352.796335 0.054912 BFGS: 64 14:22:09 -352.798269 0.053674 BFGS: 65 14:22:10 -352.800989 0.061822 BFGS: 66 14:22:11 -352.804429 0.064350 BFGS: 67 14:22:12 -352.806772 0.078289 BFGS: 68 14:22:13 -352.808929 0.085379 BFGS: 69 14:22:14 -352.811301 0.101658 BFGS: 70 14:22:14 -352.814994 0.100296 BFGS: 71 14:22:16 -352.818472 0.099846 BFGS: 72 14:22:17 -352.821931 0.099844 BFGS: 73 14:22:18 -352.825331 0.100130 BFGS: 74 14:22:18 -352.828707 0.100583 BFGS: 75 14:22:18 -352.832048 0.101120 BFGS: 76 14:22:18 -352.835371 0.101688 BFGS: 77 14:22:19 -352.838669 0.102252 BFGS: 78 14:22:19 -352.841954 0.102786 BFGS: 79 14:22:20 -352.845218 0.103274 BFGS: 80 14:22:20 -352.848471 0.103705 BFGS: 81 14:22:21 -352.851704 0.104075 BFGS: 82 14:22:22 -352.854924 0.104380 BFGS: 83 14:22:23 -352.858126 0.104617 BFGS: 84 14:22:24 -352.861313 0.104790 BFGS: 85 14:22:25 -352.864480 0.104898 BFGS: 86 14:22:26 -352.867608 0.104944 BFGS: 87 14:22:26 -352.870737 0.104928 BFGS: 88 14:22:27 -352.873850 0.104851 BFGS: 89 14:22:28 -352.876940 0.104719 BFGS: 90 14:22:28 -352.880021 0.104529 BFGS: 91 14:22:28 -352.882796 0.104464 BFGS: 92 14:22:29 -352.885934 0.104099 BFGS: 93 14:22:29 -352.888813 0.103828 BFGS: 94 14:22:29 -352.891824 0.103436 BFGS: 95 14:22:29 -352.894739 0.103045 BFGS: 96 14:22:29 -352.897684 0.102574 BFGS: 97 14:22:29 -352.900587 0.102075 BFGS: 98 14:22:30 -352.904573 0.090300 BFGS: 99 14:22:31 -352.906185 0.103089 BFGS: 100 14:22:32 -352.910041 0.091623 BFGS: 101 14:22:33 -352.913095 0.101194 BFGS: 102 14:22:34 -352.915421 0.090864 BFGS: 103 14:22:35 -352.917994 0.090881 BFGS: 104 14:22:36 -352.920990 0.099874 BFGS: 105 14:22:37 -352.923220 0.090108 BFGS: 106 14:22:37 -352.926139 0.098947 BFGS: 107 14:22:38 -352.928735 0.098247 BFGS: 108 14:22:39 -352.931294 0.097552 BFGS: 109 14:22:40 -352.934329 0.091764 BFGS: 110 14:22:41 -352.936879 0.091544 BFGS: 111 14:22:41 -352.939975 0.087612 BFGS: 112 14:22:41 -352.942486 0.087637 BFGS: 113 14:22:42 -352.944959 0.087548 BFGS: 114 14:22:42 -352.947451 0.087500 BFGS: 115 14:22:43 -352.949916 0.087417 BFGS: 116 14:22:43 -352.951537 0.091157 BFGS: 117 14:22:43 -352.954864 0.086883 BFGS: 118 14:22:43 -352.956454 0.090705 BFGS: 119 14:22:43 -352.958931 0.090278 BFGS: 120 14:22:44 -352.963082 0.083535 BFGS: 121 14:22:44 -352.964655 0.087712 BFGS: 122 14:22:45 -352.967945 0.083293 BFGS: 123 14:22:45 -352.970331 0.083306 BFGS: 124 14:22:46 -352.972744 0.083238 BFGS: 125 14:22:46 -352.975116 0.083151 BFGS: 126 14:22:47 -352.977510 0.083002 BFGS: 127 14:22:47 -352.979866 0.082824 BFGS: 128 14:22:48 -352.982241 0.082586 BFGS: 129 14:22:48 -352.984577 0.082314 BFGS: 130 14:22:49 -352.986931 0.081972 BFGS: 131 14:22:49 -352.989243 0.081602 BFGS: 132 14:22:50 -352.991576 0.081146 BFGS: 133 14:22:50 -352.993859 0.080675 BFGS: 134 14:22:51 -352.995847 0.068748 BFGS: 135 14:22:51 -352.998284 0.080745 BFGS: 136 14:22:52 -353.000309 0.067665 BFGS: 137 14:22:52 -353.001239 0.067898 BFGS: 138 14:22:53 -353.003429 0.068114 BFGS: 139 14:22:53 -353.005540 0.068375 BFGS: 140 14:22:54 -353.007614 0.068408 BFGS: 141 14:22:55 -353.009675 0.068306 BFGS: 142 14:22:55 -353.010796 0.068098 BFGS: 143 14:22:56 -353.013730 0.068278 BFGS: 144 14:22:56 -353.014769 0.068045 BFGS: 145 14:22:57 -353.016725 0.067740 BFGS: 146 14:22:57 -353.018641 0.067451 BFGS: 147 14:22:57 -353.020535 0.066818 BFGS: 148 14:22:58 -353.022400 0.066083 BFGS: 149 14:22:58 -353.023207 0.065144 BFGS: 150 14:22:59 -353.026015 0.064603 BFGS: 151 14:23:00 -353.027725 0.063748 BFGS: 152 14:23:00 -353.029436 0.062407 BFGS: 153 14:23:00 -353.031105 0.060959 BFGS: 154 14:23:01 -353.032751 0.059233 BFGS: 155 14:23:02 -353.034360 0.057272 BFGS: 156 14:23:03 -353.035940 0.055058 BFGS: 157 14:23:03 -353.037483 0.052568 BFGS: 158 14:23:04 -353.038993 0.049801 BFGS: 159 14:23:04 -353.039843 0.046727 BFGS: 160 14:23:04 -353.041914 0.043371 BFGS: 161 14:23:05 -353.043283 0.040070 BFGS: 162 14:23:05 -353.044670 0.035854 BFGS: 163 14:23:05 -353.045982 0.031903 BFGS: 164 14:23:06 -353.047319 0.028453 BFGS: 165 14:23:06 -353.048611 0.030388 BFGS: 166 14:23:06 -353.050955 0.034596 BFGS: 167 14:23:07 -353.053765 0.035382 BFGS: 168 14:23:07 -353.055188 0.050431 BFGS: 169 14:23:07 -353.057382 0.066442 BFGS: 170 14:23:08 -353.058574 0.071386 BFGS: 171 14:23:09 -353.059809 0.072737 BFGS: 172 14:23:09 -353.061020 0.072661 BFGS: 173 14:23:10 -353.062291 0.072272 BFGS: 174 14:23:10 -353.063628 0.074407 BFGS: 175 14:23:11 -353.065102 0.076362 BFGS: 176 14:23:11 -353.066787 0.077342 BFGS: 177 14:23:12 -353.068865 0.077877 BFGS: 178 14:23:13 -353.071730 0.076308 BFGS: 179 14:23:13 -353.076096 0.072309 BFGS: 180 14:23:14 -353.078983 0.116148 BFGS: 181 14:23:14 -353.081658 0.116524 BFGS: 182 14:23:15 -353.084109 0.116460 BFGS: 183 14:23:15 -353.086479 0.115829 BFGS: 184 14:23:16 -353.088793 0.115074 BFGS: 185 14:23:16 -353.091072 0.114131 BFGS: 186 14:23:16 -353.093320 0.113138 BFGS: 187 14:23:17 -353.095543 0.112218 BFGS: 188 14:23:17 -353.097745 0.111761 BFGS: 189 14:23:18 -353.099926 0.111146 BFGS: 190 14:23:18 -353.102088 0.110375 BFGS: 191 14:23:19 -353.104233 0.109485 BFGS: 192 14:23:20 -353.106361 0.108480 BFGS: 193 14:23:20 -353.109579 0.093488 BFGS: 194 14:23:21 -353.111603 0.093261 BFGS: 195 14:23:22 -353.113621 0.093194 BFGS: 196 14:23:22 -353.115603 0.092694 BFGS: 197 14:23:23 -353.117574 0.092285 BFGS: 198 14:23:23 -353.119523 0.091560 BFGS: 199 14:23:23 -353.122074 0.085567 BFGS: 200 14:23:24 -353.123970 0.084757 BFGS: 201 14:23:25 -353.125857 0.084148 BFGS: 202 14:23:25 -353.128004 0.075927 BFGS: 203 14:23:26 -353.129839 0.075462 BFGS: 204 14:23:26 -353.131656 0.074964 BFGS: 205 14:23:27 -353.133456 0.074393 BFGS: 206 14:23:27 -353.135242 0.073735 BFGS: 207 14:23:28 -353.137014 0.072982 BFGS: 208 14:23:29 -353.138775 0.072150 BFGS: 209 14:23:29 -353.140524 0.071239 BFGS: 210 14:23:30 -353.142263 0.070261 BFGS: 211 14:23:31 -353.143993 0.069218 BFGS: 212 14:23:31 -353.146613 0.065154 BFGS: 213 14:23:32 -353.148314 0.064988 BFGS: 214 14:23:32 -353.150005 0.064902 BFGS: 215 14:23:33 -353.151686 0.064878 BFGS: 216 14:23:34 -353.153360 0.064764 BFGS: 217 14:23:34 -353.155025 0.064657 BFGS: 218 14:23:34 -353.156685 0.064488 BFGS: 219 14:23:34 -353.158337 0.064313 BFGS: 220 14:23:35 -353.159985 0.064091 BFGS: 221 14:23:35 -353.161628 0.063859 BFGS: 222 14:23:35 -353.163267 0.063589 BFGS: 223 14:23:36 -353.164902 0.063306 BFGS: 224 14:23:36 -353.166535 0.062992 BFGS: 225 14:23:37 -353.168166 0.062663 BFGS: 226 14:23:37 -353.169796 0.062306 BFGS: 227 14:23:38 -353.171426 0.061933 BFGS: 228 14:23:38 -353.173057 0.061535 BFGS: 229 14:23:38 -353.174689 0.061120 BFGS: 230 14:23:38 -353.176325 0.060680 BFGS: 231 14:23:38 -353.177965 0.060220 BFGS: 232 14:23:39 -353.179610 0.059737 BFGS: 233 14:23:39 -353.181261 0.059232 BFGS: 234 14:23:39 -353.182921 0.058703 BFGS: 235 14:23:39 -353.184590 0.058150 BFGS: 236 14:23:39 -353.186269 0.057570 BFGS: 237 14:23:39 -353.187961 0.056965 BFGS: 238 14:23:39 -353.189668 0.056332 BFGS: 239 14:23:39 -353.191390 0.055670 BFGS: 240 14:23:40 -353.193131 0.054979 BFGS: 241 14:23:40 -353.194891 0.054257 BFGS: 242 14:23:40 -353.196674 0.053504 BFGS: 243 14:23:40 -353.198481 0.052721 BFGS: 244 14:23:40 -353.200314 0.051910 BFGS: 245 14:23:40 -353.202177 0.051072 BFGS: 246 14:23:41 -353.204088 0.050975 BFGS: 247 14:23:41 -353.206001 0.051799 BFGS: 248 14:23:41 -353.207943 0.052978 BFGS: 249 14:23:41 -353.209943 0.054615 BFGS: 250 14:23:41 -353.211974 0.055959 BFGS: 251 14:23:41 -353.214093 0.057721 BFGS: 252 14:23:41 -353.216280 0.059805 BFGS: 253 14:23:41 -353.218477 0.060994 BFGS: 254 14:23:41 -353.220801 0.063069 BFGS: 255 14:23:41 -353.223100 0.064594 BFGS: 256 14:23:42 -353.223976 0.066288 BFGS: 257 14:23:42 -353.225761 0.067771 BFGS: 258 14:23:42 -353.226370 0.067977 BFGS: 259 14:23:42 -353.228599 0.069015 BFGS: 260 14:23:42 -353.229597 0.068056 BFGS: 261 14:23:42 -353.231839 0.067461 BFGS: 262 14:23:42 -353.232810 0.066206 BFGS: 263 14:23:42 -353.233809 0.065090 BFGS: 264 14:23:42 -353.234863 0.063678 BFGS: 265 14:23:43 -353.235976 0.062244 BFGS: 266 14:23:43 -353.236406 0.060447 BFGS: 267 14:23:43 -353.237084 0.059092 BFGS: 268 14:23:43 -353.237633 0.057275 BFGS: 269 14:23:43 -353.239752 0.055745 BFGS: 270 14:23:43 -353.240463 0.053639 BFGS: 271 14:23:43 -353.242012 0.052007 BFGS: 272 14:23:43 -353.243565 0.050090 BFGS: 273 14:23:43 -353.245256 0.048031 BFGS: 274 14:23:43 -353.247091 0.046233 BFGS: 275 14:23:44 -353.248145 0.054549 BFGS: 276 14:23:44 -353.250314 0.063827 BFGS: 277 14:23:44 -353.253676 0.074330 BFGS: 278 14:23:44 -353.255409 0.085887 BFGS: 279 14:23:44 -353.258388 0.098616 BFGS: 280 14:23:44 -353.261867 0.113606 BFGS: 281 14:23:44 -353.265962 0.135566 BFGS: 282 14:23:44 -353.266653 0.192297 BFGS: 283 14:23:44 -353.276005 0.219161 BFGS: 284 14:23:45 -353.281579 0.238436 BFGS: 285 14:23:45 -353.287911 0.247535 BFGS: 286 14:23:45 -353.294773 0.247216 BFGS: 287 14:23:45 -353.301698 0.239781 BFGS: 288 14:23:45 -353.307744 0.227890 BFGS: 289 14:23:46 -353.314303 0.212250 BFGS: 290 14:23:46 -353.323242 0.190971 BFGS: 291 14:23:46 -353.335939 0.137022 BFGS: 292 14:23:47 -353.348281 0.104305 BFGS: 293 14:23:47 -353.354792 0.093924 BFGS: 294 14:23:48 -353.358431 0.094045 BFGS: 295 14:23:48 -353.361229 0.091336 BFGS: 296 14:23:48 -353.363651 0.088639 BFGS: 297 14:23:49 -353.365846 0.086961 BFGS: 298 14:23:49 -353.367875 0.084590 BFGS: 299 14:23:49 -353.369771 0.081950 BFGS: 300 14:23:50 -353.371552 0.078942 BFGS: 301 14:23:50 -353.373230 0.075733 BFGS: 302 14:23:50 -353.374811 0.072291 BFGS: 303 14:23:50 -353.376300 0.068692 BFGS: 304 14:23:50 -353.377700 0.064930 BFGS: 305 14:23:51 -353.379013 0.061044 BFGS: 306 14:23:51 -353.380241 0.057040 BFGS: 307 14:23:51 -353.381383 0.052938 BFGS: 308 14:23:51 -353.382441 0.048746 BFGS: 309 14:23:51 -353.383415 0.044477 BFGS: 310 14:23:51 -353.384305 0.040137 BFGS: 311 14:23:51 -353.385116 0.035732 BFGS: 312 14:23:51 -353.385841 0.030808 BFGS: 313 14:23:51 -353.386494 0.027481 BFGS: 314 14:23:51 -353.387052 0.023077 BFGS: 315 14:23:52 -353.387526 0.019836 BFGS: 316 14:23:52 -353.387912 0.017764 BFGS: 317 14:23:52 -353.386841 0.015377 BFGS: 318 14:23:52 -353.386101 0.015175 BFGS: 319 14:23:52 -353.385572 0.012884 BFGS: 320 14:23:52 -353.385595 0.012387 BFGS: 321 14:23:53 -353.386246 0.011077 BFGS: 322 14:23:53 -353.386277 0.011270 BFGS: 323 14:23:53 -353.385722 0.007031 BFGS: 324 14:23:54 -353.386394 0.010478 BFGS: 325 14:23:54 -353.386411 0.008767 BFGS: 326 14:23:54 -353.385795 0.007872 BFGS: 327 14:23:55 -353.385800 0.006122 BFGS: 328 14:23:55 -353.385807 0.002839 BFGS: 329 14:23:55 -353.386431 0.006681 BFGS: 330 14:23:55 -353.385810 0.003220 BFGS: 331 14:23:56 -353.386436 0.004658 BFGS: 332 14:23:56 -353.385813 0.004239 BFGS: 333 14:23:56 -353.385815 0.004174 BFGS: 334 14:23:56 -353.386440 0.004776 BFGS: 335 14:23:56 -353.386441 0.004804 BFGS: 336 14:23:57 -353.385818 0.003341 BFGS: 337 14:23:57 -353.385820 0.003392 BFGS: 338 14:23:57 -353.386446 0.005269 BFGS: 339 14:23:58 -353.386447 0.005086 BFGS: 340 14:23:58 -353.385821 0.003611 BFGS: 341 14:23:58 -353.385824 0.003620 BFGS: 342 14:23:59 -353.386449 0.005315 BFGS: 343 14:23:59 -353.386451 0.004959 BFGS: 344 14:23:59 -353.385823 0.003953 BFGS: 345 14:23:59 -353.385827 0.003797 BFGS: 346 14:24:00 -353.386454 0.005455 BFGS: 347 14:24:00 -353.386457 0.004916 BFGS: 348 14:24:00 -353.385828 0.004937 BFGS: 349 14:24:00 -353.385836 0.004261 BFGS: 350 14:24:01 -353.386473 0.005581 BFGS: 351 14:24:01 -353.385858 0.004561 BFGS: 352 14:24:01 -353.385888 0.005601 BFGS: 353 14:24:01 -353.385940 0.008423 BFGS: 354 14:24:02 -353.384114 0.025165 BFGS: 355 14:24:02 -353.384922 0.024992 BFGS: 356 14:24:02 -353.386080 0.009335 BFGS: 357 14:24:02 -353.386116 0.012192 BFGS: 358 14:24:02 -353.386138 0.008442 BFGS: 359 14:24:02 -353.386169 0.004660 BFGS: 360 14:24:02 -353.386172 0.004064 BFGS: 361 14:24:02 -353.386796 0.005609 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BFGS: 737 14:25:10 -353.386258 0.004983 BFGS: 738 14:25:10 -353.386263 0.003962 BFGS: 739 14:25:10 -353.387801 0.012825 BFGS: 740 14:25:10 -353.386884 0.004953 BFGS: 741 14:25:10 -353.386258 0.004983 BFGS: 742 14:25:10 -353.386263 0.003962 BFGS: 743 14:25:10 -353.387801 0.012829 BFGS: 744 14:25:10 -353.386884 0.004953 BFGS: 745 14:25:11 -353.386258 0.004984 BFGS: 746 14:25:11 -353.386263 0.003963 BFGS: 747 14:25:11 -353.387801 0.012832 BFGS: 748 14:25:11 -353.386884 0.004953 BFGS: 749 14:25:11 -353.386258 0.004984 BFGS: 750 14:25:11 -353.386263 0.003963 BFGS: 751 14:25:11 -353.387801 0.012834 BFGS: 752 14:25:11 -353.386884 0.004953 BFGS: 753 14:25:11 -353.386258 0.004984 BFGS: 754 14:25:11 -353.386263 0.003963 BFGS: 755 14:25:11 -353.387801 0.012837 BFGS: 756 14:25:12 -353.386884 0.004953 BFGS: 757 14:25:12 -353.386258 0.004984 BFGS: 758 14:25:12 -353.386263 0.003963 BFGS: 759 14:25:12 -353.387801 0.012839 BFGS: 760 14:25:12 -353.386884 0.004953 BFGS: 761 14:25:12 -353.386258 0.004984 BFGS: 762 14:25:12 -353.386263 0.003964 BFGS: 763 14:25:12 -353.387801 0.012840 BFGS: 764 14:25:12 -353.386884 0.004953 BFGS: 765 14:25:12 -353.386258 0.004984 BFGS: 766 14:25:12 -353.386263 0.003964 BFGS: 767 14:25:12 -353.387801 0.012842 BFGS: 768 14:25:13 -353.386884 0.004953 BFGS: 769 14:25:13 -353.386258 0.004984 BFGS: 770 14:25:13 -353.386263 0.003964 BFGS: 771 14:25:13 -353.387801 0.012844 BFGS: 772 14:25:13 -353.386884 0.004953 BFGS: 773 14:25:13 -353.386258 0.004984 BFGS: 774 14:25:13 -353.386263 0.003964 BFGS: 775 14:25:13 -353.387801 0.012845 BFGS: 776 14:25:13 -353.386884 0.004953 BFGS: 777 14:25:14 -353.386258 0.004983 BFGS: 778 14:25:14 -353.386263 0.003964 BFGS: 779 14:25:14 -353.387801 0.012846 BFGS: 780 14:25:14 -353.386884 0.004953 BFGS: 781 14:25:14 -353.386258 0.004983 BFGS: 782 14:25:14 -353.386263 0.003964 BFGS: 783 14:25:14 -353.387801 0.012847 BFGS: 784 14:25:14 -353.386884 0.004953 BFGS: 785 14:25:14 -353.386258 0.004983 BFGS: 786 14:25:14 -353.386263 0.003964 BFGS: 787 14:25:14 -353.387801 0.012848 BFGS: 788 14:25:15 -353.386884 0.004953 BFGS: 789 14:25:15 -353.386258 0.004983 BFGS: 790 14:25:15 -353.386263 0.003964 BFGS: 791 14:25:15 -353.387801 0.012849 BFGS: 792 14:25:15 -353.386884 0.004953 BFGS: 793 14:25:15 -353.386258 0.004983 BFGS: 794 14:25:15 -353.386263 0.003964 BFGS: 795 14:25:15 -353.387801 0.012850 BFGS: 796 14:25:15 -353.386884 0.004953 BFGS: 797 14:25:15 -353.386258 0.004982 BFGS: 798 14:25:15 -353.386263 0.003964 BFGS: 799 14:25:15 -353.387801 0.012851 BFGS: 800 14:25:16 -353.386884 0.004953 BFGS: 801 14:25:16 -353.386258 0.004982 BFGS: 802 14:25:16 -353.386263 0.003964 BFGS: 803 14:25:16 -353.387801 0.012852 BFGS: 804 14:25:16 -353.386884 0.004953 BFGS: 805 14:25:16 -353.386258 0.004982 BFGS: 806 14:25:16 -353.386263 0.003965 BFGS: 807 14:25:16 -353.387801 0.012853 BFGS: 808 14:25:16 -353.386884 0.004953 BFGS: 809 14:25:16 -353.386258 0.004982 BFGS: 810 14:25:17 -353.386263 0.003965 BFGS: 811 14:25:17 -353.387801 0.012853 BFGS: 812 14:25:17 -353.386884 0.004953 BFGS: 813 14:25:17 -353.386258 0.004981 BFGS: 814 14:25:17 -353.386263 0.003965 BFGS: 815 14:25:17 -353.387801 0.012854 BFGS: 816 14:25:17 -353.386884 0.004953 BFGS: 817 14:25:17 -353.386258 0.004981 BFGS: 818 14:25:17 -353.386263 0.003965 BFGS: 819 14:25:17 -353.387801 0.012855 BFGS: 820 14:25:18 -353.386884 0.004953 BFGS: 821 14:25:18 -353.386258 0.004981 BFGS: 822 14:25:18 -353.386263 0.003965 BFGS: 823 14:25:18 -353.387801 0.012855 BFGS: 824 14:25:18 -353.386884 0.004953 BFGS: 825 14:25:18 -353.386258 0.004981 BFGS: 826 14:25:18 -353.386263 0.003965 BFGS: 827 14:25:19 -353.387801 0.012856 BFGS: 828 14:25:19 -353.386884 0.004953 BFGS: 829 14:25:19 -353.386258 0.004980 BFGS: 830 14:25:19 -353.386263 0.003965 BFGS: 831 14:25:19 -353.387801 0.012857 BFGS: 832 14:25:20 -353.386884 0.004952 BFGS: 833 14:25:20 -353.386258 0.004980 BFGS: 834 14:25:20 -353.386263 0.003965 BFGS: 835 14:25:20 -353.387801 0.012857 BFGS: 836 14:25:21 -353.386884 0.004952 BFGS: 837 14:25:21 -353.386258 0.004980 BFGS: 838 14:25:21 -353.386263 0.003965 BFGS: 839 14:25:21 -353.387801 0.012858 BFGS: 840 14:25:21 -353.386884 0.004952 BFGS: 841 14:25:22 -353.386258 0.004980 BFGS: 842 14:25:22 -353.386263 0.003965 BFGS: 843 14:25:22 -353.387801 0.012858 BFGS: 844 14:25:22 -353.386884 0.004952 BFGS: 845 14:25:22 -353.386258 0.004979 BFGS: 846 14:25:23 -353.386263 0.003965 BFGS: 847 14:25:23 -353.387801 0.012859 BFGS: 848 14:25:23 -353.386884 0.004952 BFGS: 849 14:25:23 -353.386258 0.004979 BFGS: 850 14:25:23 -353.386263 0.003965 BFGS: 851 14:25:23 -353.387801 0.012859 BFGS: 852 14:25:23 -353.386884 0.004952 BFGS: 853 14:25:23 -353.386258 0.004979 BFGS: 854 14:25:24 -353.386263 0.003965 BFGS: 855 14:25:24 -353.387801 0.012860 BFGS: 856 14:25:24 -353.386884 0.004952 BFGS: 857 14:25:24 -353.386258 0.004979 BFGS: 858 14:25:24 -353.386263 0.003965 BFGS: 859 14:25:24 -353.387801 0.012860 BFGS: 860 14:25:24 -353.386884 0.004952 BFGS: 861 14:25:24 -353.386258 0.004979 BFGS: 862 14:25:24 -353.386263 0.003965 BFGS: 863 14:25:24 -353.387801 0.012861 BFGS: 864 14:25:24 -353.386884 0.004952 BFGS: 865 14:25:25 -353.386258 0.004978 BFGS: 866 14:25:25 -353.386263 0.003965 BFGS: 867 14:25:25 -353.387801 0.012862 BFGS: 868 14:25:25 -353.386884 0.004952 BFGS: 869 14:25:25 -353.386258 0.004978 BFGS: 870 14:25:25 -353.386263 0.003965 BFGS: 871 14:25:25 -353.387801 0.012862 BFGS: 872 14:25:25 -353.386884 0.004952 BFGS: 873 14:25:25 -353.386258 0.004978 BFGS: 874 14:25:25 -353.386263 0.003965 BFGS: 875 14:25:26 -353.387801 0.012863 BFGS: 876 14:25:26 -353.386884 0.004952 BFGS: 877 14:25:26 -353.386258 0.004978 BFGS: 878 14:25:26 -353.386263 0.003965 BFGS: 879 14:25:26 -353.387801 0.012863 BFGS: 880 14:25:27 -353.386884 0.004952 BFGS: 881 14:25:27 -353.386258 0.004978 BFGS: 882 14:25:27 -353.386263 0.003965 BFGS: 883 14:25:27 -353.387801 0.012863 BFGS: 884 14:25:28 -353.386884 0.004952 BFGS: 885 14:25:28 -353.386258 0.004977 BFGS: 886 14:25:28 -353.386263 0.003965 BFGS: 887 14:25:28 -353.387801 0.012864 BFGS: 888 14:25:28 -353.386884 0.004952 BFGS: 889 14:25:29 -353.386258 0.004977 BFGS: 890 14:25:29 -353.386263 0.003965 BFGS: 891 14:25:29 -353.387801 0.012864 BFGS: 892 14:25:29 -353.386884 0.004952 BFGS: 893 14:25:29 -353.386258 0.004977 BFGS: 894 14:25:29 -353.386263 0.003965 BFGS: 895 14:25:29 -353.387801 0.012865 BFGS: 896 14:25:29 -353.386884 0.004952 BFGS: 897 14:25:29 -353.386258 0.004977 BFGS: 898 14:25:29 -353.386263 0.003965 BFGS: 899 14:25:29 -353.387801 0.012865 BFGS: 900 14:25:29 -353.386884 0.004952 BFGS: 901 14:25:30 -353.386258 0.004977 BFGS: 902 14:25:30 -353.386263 0.003965 BFGS: 903 14:25:30 -353.387801 0.012865 BFGS: 904 14:25:30 -353.386884 0.004952 BFGS: 905 14:25:30 -353.386258 0.004977 BFGS: 906 14:25:30 -353.386263 0.003965 BFGS: 907 14:25:30 -353.387801 0.012866 BFGS: 908 14:25:30 -353.386884 0.004952 BFGS: 909 14:25:30 -353.386258 0.004976 BFGS: 910 14:25:30 -353.386263 0.003965 BFGS: 911 14:25:30 -353.387801 0.012866 BFGS: 912 14:25:30 -353.386884 0.004952 BFGS: 913 14:25:31 -353.386258 0.004976 BFGS: 914 14:25:31 -353.386263 0.003965 BFGS: 915 14:25:31 -353.387801 0.012867 BFGS: 916 14:25:31 -353.386884 0.004952 BFGS: 917 14:25:31 -353.386258 0.004976 BFGS: 918 14:25:31 -353.386263 0.003965 BFGS: 919 14:25:31 -353.387801 0.012867 BFGS: 920 14:25:31 -353.386884 0.004952 BFGS: 921 14:25:31 -353.386258 0.004976 BFGS: 922 14:25:32 -353.386263 0.003965 BFGS: 923 14:25:32 -353.387801 0.012867 BFGS: 924 14:25:32 -353.386884 0.004952 BFGS: 925 14:25:32 -353.386258 0.004976 BFGS: 926 14:25:32 -353.386263 0.003965 BFGS: 927 14:25:32 -353.387801 0.012867 BFGS: 928 14:25:32 -353.386884 0.004951 BFGS: 929 14:25:32 -353.386258 0.004976 BFGS: 930 14:25:32 -353.386263 0.003966 BFGS: 931 14:25:32 -353.387801 0.012868 BFGS: 932 14:25:33 -353.386884 0.004951 BFGS: 933 14:25:33 -353.386258 0.004976 BFGS: 934 14:25:33 -353.386263 0.003966 BFGS: 935 14:25:33 -353.387801 0.012868 BFGS: 936 14:25:33 -353.386884 0.004951 BFGS: 937 14:25:33 -353.386258 0.004975 BFGS: 938 14:25:33 -353.386263 0.003966 BFGS: 939 14:25:33 -353.387801 0.012868 BFGS: 940 14:25:33 -353.386884 0.004951 BFGS: 941 14:25:33 -353.386258 0.004975 BFGS: 942 14:25:33 -353.386263 0.003966 BFGS: 943 14:25:33 -353.387801 0.012869 BFGS: 944 14:25:34 -353.386884 0.004951 BFGS: 945 14:25:34 -353.386258 0.004975 BFGS: 946 14:25:34 -353.386263 0.003966 BFGS: 947 14:25:34 -353.387801 0.012869 BFGS: 948 14:25:34 -353.386884 0.004951 BFGS: 949 14:25:34 -353.386258 0.004975 BFGS: 950 14:25:34 -353.386263 0.003966 BFGS: 951 14:25:34 -353.387801 0.012870 BFGS: 952 14:25:34 -353.386884 0.004951 BFGS: 953 14:25:34 -353.386258 0.004975 BFGS: 954 14:25:35 -353.386263 0.003966 BFGS: 955 14:25:35 -353.387801 0.012870 BFGS: 956 14:25:35 -353.386884 0.004951 BFGS: 957 14:25:35 -353.386258 0.004975 BFGS: 958 14:25:35 -353.386263 0.003966 BFGS: 959 14:25:35 -353.387801 0.012870 BFGS: 960 14:25:35 -353.386884 0.004951 BFGS: 961 14:25:35 -353.386258 0.004975 BFGS: 962 14:25:35 -353.386263 0.003966 BFGS: 963 14:25:35 -353.387801 0.012871 BFGS: 964 14:25:35 -353.386884 0.004951 BFGS: 965 14:25:36 -353.386258 0.004974 BFGS: 966 14:25:36 -353.386263 0.003966 BFGS: 967 14:25:36 -353.387801 0.012871 BFGS: 968 14:25:36 -353.386884 0.004951 BFGS: 969 14:25:36 -353.386258 0.004974 BFGS: 970 14:25:36 -353.386263 0.003966 BFGS: 971 14:25:36 -353.387801 0.012871 BFGS: 972 14:25:36 -353.386884 0.004951 BFGS: 973 14:25:36 -353.386258 0.004974 BFGS: 974 14:25:37 -353.386263 0.003966 BFGS: 975 14:25:37 -353.387801 0.012871 BFGS: 976 14:25:37 -353.386884 0.004951 BFGS: 977 14:25:37 -353.386258 0.004974 BFGS: 978 14:25:37 -353.386263 0.003966 BFGS: 979 14:25:37 -353.387801 0.012872 BFGS: 980 14:25:37 -353.386884 0.004951 BFGS: 981 14:25:37 -353.386258 0.004974 BFGS: 982 14:25:37 -353.386263 0.003966 BFGS: 983 14:25:38 -353.387801 0.012872 BFGS: 984 14:25:38 -353.386884 0.004951 BFGS: 985 14:25:38 -353.386258 0.004974 BFGS: 986 14:25:38 -353.386263 0.003966 BFGS: 987 14:25:38 -353.387801 0.012873 BFGS: 988 14:25:38 -353.386884 0.004951 BFGS: 989 14:25:38 -353.386258 0.004974 BFGS: 990 14:25:38 -353.386263 0.003966 BFGS: 991 14:25:38 -353.387801 0.012873 BFGS: 992 14:25:38 -353.386884 0.004951 BFGS: 993 14:25:38 -353.386258 0.004974 BFGS: 994 14:25:39 -353.386263 0.003966 BFGS: 995 14:25:39 -353.387801 0.012873 BFGS: 996 14:25:39 -353.386884 0.004951 BFGS: 997 14:25:39 -353.386258 0.004974 BFGS: 998 14:25:39 -353.386263 0.003966 BFGS: 999 14:25:39 -353.387801 0.012873 BFGS: 1000 14:25:39 -353.386884 0.004951 BFGS: 1001 14:25:39 -353.386258 0.004974 BFGS: 1002 14:25:39 -353.386263 0.003966 BFGS: 1003 14:25:39 -353.387801 0.012874 BFGS: 1004 14:25:40 -353.386884 0.004951 BFGS: 1005 14:25:40 -353.386258 0.004973 BFGS: 1006 14:25:40 -353.386263 0.003966 BFGS: 1007 14:25:40 -353.387801 0.012873 BFGS: 1008 14:25:40 -353.386884 0.004951 BFGS: 1009 14:25:40 -353.386258 0.004973 BFGS: 1010 14:25:40 -353.386263 0.003966 BFGS: 1011 14:25:40 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9966 14:39:06 -353.386263 0.003968 BFGS: 9967 14:39:07 -353.387801 0.012914 BFGS: 9968 14:39:07 -353.386884 0.004948 BFGS: 9969 14:39:07 -353.386258 0.004957 BFGS: 9970 14:39:07 -353.386263 0.003968 BFGS: 9971 14:39:07 -353.387801 0.012914 BFGS: 9972 14:39:07 -353.386884 0.004948 BFGS: 9973 14:39:07 -353.386258 0.004957 BFGS: 9974 14:39:07 -353.386263 0.003968 BFGS: 9975 14:39:07 -353.387801 0.012914 BFGS: 9976 14:39:07 -353.386884 0.004948 BFGS: 9977 14:39:07 -353.386258 0.004957 BFGS: 9978 14:39:07 -353.386263 0.003968 BFGS: 9979 14:39:08 -353.387801 0.012914 BFGS: 9980 14:39:08 -353.386884 0.004948 BFGS: 9981 14:39:08 -353.386258 0.004957 BFGS: 9982 14:39:08 -353.386263 0.003968 BFGS: 9983 14:39:08 -353.387801 0.012914 BFGS: 9984 14:39:08 -353.386884 0.004948 BFGS: 9985 14:39:08 -353.386258 0.004957 BFGS: 9986 14:39:08 -353.386263 0.003968 BFGS: 9987 14:39:08 -353.387801 0.012914 BFGS: 9988 14:39:08 -353.386884 0.004948 BFGS: 9989 14:39:08 -353.386258 0.004957 BFGS: 9990 14:39:08 -353.386263 0.003968 BFGS: 9991 14:39:08 -353.387801 0.012914 BFGS: 9992 14:39:09 -353.386884 0.004948 BFGS: 9993 14:39:09 -353.386258 0.004957 BFGS: 9994 14:39:09 -353.386263 0.003968 BFGS: 9995 14:39:09 -353.387801 0.012914 BFGS: 9996 14:39:09 -353.386884 0.004948 BFGS: 9997 14:39:09 -353.386258 0.004957 BFGS: 9998 14:39:09 -353.386263 0.003968 BFGS: 9999 14:39:09 -353.387801 0.012914 BFGS: 10000 14:39:09 -353.386884 0.004948 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0038528064077992157 eV/Angstrom Maximum stress component: 7.128501808057859e-05 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', '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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 3.95453459e-02 2.50000000e-01] [5.00000000e-01 4.60454654e-01 7.50000000e-01] [1.28698312e-31 9.60454654e-01 7.50000000e-01] [5.00000000e-01 5.39545346e-01 2.50000000e-01] [3.15797526e-01 7.01247105e-01 3.24483443e-01] [1.84202474e-01 7.98752895e-01 8.24483443e-01] [6.84202474e-01 7.01247105e-01 1.75516557e-01] [8.15797526e-01 7.98752895e-01 6.75516557e-01] [6.84202474e-01 2.98752895e-01 6.75516557e-01] [8.15797526e-01 2.01247105e-01 1.75516557e-01] [3.15797526e-01 2.98752895e-01 8.24483443e-01] [1.84202474e-01 2.01247105e-01 3.24483443e-01] [3.82737770e-01 9.09066077e-01 3.53960335e-01] [1.17262230e-01 5.90933923e-01 8.53960335e-01] [6.17262230e-01 9.09066077e-01 1.46039665e-01] [8.82737770e-01 5.90933923e-01 6.46039665e-01] [6.17262230e-01 9.09339231e-02 6.46039665e-01] [8.82737770e-01 4.09066077e-01 1.46039665e-01] [3.82737770e-01 9.09339231e-02 8.53960335e-01] [1.17262230e-01 4.09066077e-01 3.53960335e-01] [4.69994458e-01 4.67713937e-01 3.49761921e-01] [3.00055418e-02 3.22860629e-02 8.49761921e-01] [5.30005542e-01 4.67713937e-01 1.50238079e-01] [9.69994458e-01 3.22860629e-02 6.50238079e-01] [5.30005542e-01 5.32286063e-01 6.50238079e-01] [9.69994458e-01 9.67713937e-01 1.50238079e-01] [4.69994458e-01 5.32286063e-01 8.49761921e-01] [3.00055418e-02 9.67713937e-01 3.49761921e-01] [3.69876254e-01 6.95442625e-01 4.66563927e-01] [1.30123746e-01 8.04557375e-01 9.66563927e-01] [6.30123746e-01 6.95442625e-01 3.34360730e-02] [8.69876254e-01 8.04557375e-01 5.33436073e-01] [6.30123746e-01 3.04557375e-01 5.33436073e-01] [8.69876254e-01 1.95442625e-01 3.34360730e-02] [3.69876254e-01 3.04557375e-01 9.66563927e-01] [1.30123746e-01 1.95442625e-01 4.66563927e-01] [2.02020174e-01 6.80730273e-01 3.95723748e-01] [2.97979826e-01 8.19269727e-01 8.95723748e-01] [7.97979826e-01 6.80730273e-01 1.04276252e-01] [7.02020174e-01 8.19269727e-01 6.04276252e-01] [7.97979826e-01 3.19269727e-01 6.04276252e-01] [7.02020174e-01 1.80730273e-01 1.04276252e-01] [2.02020174e-01 3.19269727e-01 8.95723748e-01] [2.97979826e-01 1.80730273e-01 3.95723748e-01] [4.18115946e-01 8.81445536e-01 4.97857770e-01] [8.18840545e-02 6.18554464e-01 9.97857770e-01] [5.81884054e-01 8.81445536e-01 2.14222950e-03] [9.18115946e-01 6.18554464e-01 5.02142230e-01] [5.81884054e-01 1.18554464e-01 5.02142230e-01] [9.18115946e-01 3.81445536e-01 2.14222950e-03] [4.18115946e-01 1.18554464e-01 9.97857770e-01] [8.18840545e-02 3.81445536e-01 4.97857770e-01] [2.94253231e-01 9.63998144e-01 4.28875823e-01] [2.05746769e-01 5.36001856e-01 9.28875823e-01] [7.05746769e-01 9.63998144e-01 7.11241766e-02] [7.94253231e-01 5.36001856e-01 5.71124177e-01] [7.05746769e-01 3.60018556e-02 5.71124177e-01] [7.94253231e-01 4.63998144e-01 7.11241766e-02] [2.94253231e-01 3.60018556e-02 9.28875823e-01] [2.05746769e-01 4.63998144e-01 4.28875823e-01] [0.00000000e+00 4.75176344e-01 2.50000000e-01] [5.00000000e-01 2.48236556e-02 7.50000000e-01] [3.20385200e-32 5.24823656e-01 7.50000000e-01] [5.00000000e-01 9.75176344e-01 2.50000000e-01] [3.69400436e-01 6.14030253e-01 1.89836806e-01] [1.30599564e-01 8.85969747e-01 6.89836806e-01] [6.30599564e-01 6.14030253e-01 3.10163194e-01] [8.69400436e-01 8.85969747e-01 8.10163194e-01] [6.30599564e-01 3.85969747e-01 8.10163194e-01] [8.69400436e-01 1.14030253e-01 3.10163194e-01] [3.69400436e-01 3.85969747e-01 6.89836806e-01] [1.30599564e-01 1.14030253e-01 1.89836806e-01] [3.21494883e-01 8.15835709e-01 2.35347289e-01] [1.78505117e-01 6.84164291e-01 7.35347289e-01] [6.78505117e-01 8.15835709e-01 2.64652711e-01] [8.21494883e-01 6.84164291e-01 7.64652711e-01] [6.78505117e-01 1.84164291e-01 7.64652711e-01] [8.21494883e-01 3.15835709e-01 2.64652711e-01] [3.21494883e-01 1.84164291e-01 7.35347289e-01] [1.78505117e-01 3.15835709e-01 2.35347289e-01]] cellpar = Cell([[8.410964239094183, -1.980534987840887e-35, 0.0], [-2.821685126777041e-35, 11.2858486622814, 0.0], [0.0, 0.0, 7.083934290681825]]) forces = [[ 5.49106046e-45 -2.19625063e-09 0.00000000e+00] [-5.49106046e-45 2.19625063e-09 0.00000000e+00] [-5.49106046e-45 2.19625063e-09 0.00000000e+00] [ 5.49106046e-45 -2.19625063e-09 0.00000000e+00] [ 8.96136671e-07 2.57037165e-05 -1.23872665e-05] [-8.96136671e-07 -2.57037165e-05 -1.23872665e-05] [-8.96136671e-07 2.57037165e-05 1.23872665e-05] [ 8.96136671e-07 -2.57037165e-05 1.23872665e-05] [-8.96136671e-07 -2.57037165e-05 1.23872665e-05] [ 8.96136671e-07 2.57037165e-05 1.23872665e-05] [ 8.96136671e-07 -2.57037165e-05 -1.23872665e-05] [-8.96136671e-07 2.57037165e-05 -1.23872665e-05] [-2.91733209e-04 -1.83002744e-04 1.35628858e-04] [ 2.91733209e-04 1.83002744e-04 1.35628858e-04] [ 2.91733209e-04 -1.83002744e-04 -1.35628858e-04] [-2.91733209e-04 1.83002744e-04 -1.35628858e-04] [ 2.91733209e-04 1.83002744e-04 -1.35628858e-04] [-2.91733209e-04 -1.83002744e-04 -1.35628858e-04] [-2.91733209e-04 1.83002744e-04 1.35628858e-04] [ 2.91733209e-04 -1.83002744e-04 1.35628858e-04] [-5.12755726e-08 -3.54815532e-08 4.91058754e-08] [ 5.12755726e-08 3.54815532e-08 4.91058754e-08] [ 5.12755726e-08 -3.54815532e-08 -4.91058754e-08] [-5.12755726e-08 3.54815532e-08 -4.91058754e-08] [ 5.12755726e-08 3.54815532e-08 -4.91058754e-08] [-5.12755726e-08 -3.54815532e-08 -4.91058754e-08] [-5.12755726e-08 3.54815532e-08 4.91058754e-08] [ 5.12755726e-08 -3.54815532e-08 4.91058754e-08] [-7.90423735e-08 4.32000615e-07 -4.98706424e-07] [ 7.90423735e-08 -4.32000615e-07 -4.98706424e-07] [ 7.90423735e-08 4.32000615e-07 4.98706424e-07] [-7.90423735e-08 -4.32000615e-07 4.98706424e-07] [ 7.90423735e-08 -4.32000615e-07 4.98706424e-07] [-7.90423735e-08 4.32000615e-07 4.98706424e-07] [-7.90423735e-08 -4.32000615e-07 -4.98706424e-07] [ 7.90423735e-08 4.32000615e-07 -4.98706424e-07] [ 3.11241834e-07 5.93529210e-07 -4.03940504e-07] [-3.11241834e-07 -5.93529210e-07 -4.03940504e-07] [-3.11241834e-07 5.93529210e-07 4.03940504e-07] [ 3.11241834e-07 -5.93529210e-07 4.03940504e-07] [-3.11241834e-07 -5.93529210e-07 4.03940504e-07] [ 3.11241834e-07 5.93529210e-07 4.03940504e-07] [ 3.11241834e-07 -5.93529210e-07 -4.03940504e-07] [-3.11241834e-07 5.93529210e-07 -4.03940504e-07] [-5.31626688e-04 5.25328971e-04 -2.83552114e-04] [ 5.31626688e-04 -5.25328971e-04 -2.83552114e-04] [ 5.31626688e-04 5.25328971e-04 2.83552114e-04] [-5.31626688e-04 -5.25328971e-04 2.83552114e-04] [ 5.31626688e-04 -5.25328971e-04 2.83552114e-04] [-5.31626688e-04 5.25328971e-04 2.83552114e-04] [-5.31626688e-04 -5.25328971e-04 -2.83552114e-04] [ 5.31626688e-04 5.25328971e-04 -2.83552114e-04] [ 1.68438492e-04 3.41853957e-03 3.38534465e-03] [-1.68438492e-04 -3.41853957e-03 3.38534465e-03] [-1.68438492e-04 3.41853957e-03 -3.38534465e-03] [ 1.68438492e-04 -3.41853957e-03 -3.38534465e-03] [-1.68438492e-04 -3.41853957e-03 -3.38534465e-03] [ 1.68438492e-04 3.41853957e-03 -3.38534465e-03] [ 1.68438492e-04 -3.41853957e-03 3.38534465e-03] [-1.68438492e-04 3.41853957e-03 3.38534465e-03] [-3.21366284e-40 1.28536356e-04 0.00000000e+00] [ 3.21366284e-40 -1.28536356e-04 0.00000000e+00] [ 3.21366284e-40 -1.28536356e-04 0.00000000e+00] [-3.21366284e-40 1.28536356e-04 0.00000000e+00] [-1.35169733e-07 9.60976759e-07 9.81405387e-08] [ 1.35169733e-07 -9.60976759e-07 9.81405387e-08] [ 1.35169733e-07 9.60976759e-07 -9.81405387e-08] [-1.35169733e-07 -9.60976759e-07 -9.81405387e-08] [ 1.35169733e-07 -9.60976759e-07 -9.81405387e-08] [-1.35169733e-07 9.60976759e-07 -9.81405387e-08] [-1.35169733e-07 -9.60976759e-07 9.81405387e-08] [ 1.35169733e-07 9.60976759e-07 9.81405387e-08] [ 6.19703451e-04 -3.85280641e-03 -3.18222901e-03] [-6.19703451e-04 3.85280641e-03 -3.18222901e-03] [-6.19703451e-04 -3.85280641e-03 3.18222901e-03] [ 6.19703451e-04 3.85280641e-03 3.18222901e-03] [-6.19703451e-04 3.85280641e-03 3.18222901e-03] [ 6.19703451e-04 -3.85280641e-03 3.18222901e-03] [ 6.19703451e-04 3.85280641e-03 -3.18222901e-03] [-6.19703451e-04 -3.85280641e-03 -3.18222901e-03]] stress = [ 6.78053406e-06 -7.12850181e-05 -5.01359015e-05 0.00000000e+00 0.00000000e+00 1.66207428e-32] energy per atom = -4.369829925668777 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0