element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:46:38 -114.124187 14.593368 BFGS: 1 15:46:39 -116.758555 14.381551 BFGS: 2 15:46:39 -119.183290 14.181018 BFGS: 3 15:46:40 -121.516128 13.998663 BFGS: 4 15:46:43 -123.832264 13.827008 BFGS: 5 15:46:44 -126.158970 13.643820 BFGS: 6 15:46:46 -128.484565 13.434417 BFGS: 7 15:46:47 -130.798409 13.208284 BFGS: 8 15:46:48 -133.097708 12.972123 BFGS: 9 15:46:49 -135.392687 12.718366 BFGS: 10 15:46:51 -137.687073 12.442569 BFGS: 11 15:46:53 -139.980877 12.144086 BFGS: 12 15:46:53 -142.271887 11.823379 BFGS: 13 15:46:54 -144.557327 11.480932 BFGS: 14 15:46:55 -146.835517 11.116095 BFGS: 15 15:46:56 -149.107842 10.725702 BFGS: 16 15:46:57 -151.380795 10.303323 BFGS: 17 15:46:58 -153.663643 9.842338 BFGS: 18 15:46:59 -155.957844 9.344884 BFGS: 19 15:47:00 -158.189743 8.842534 BFGS: 20 15:47:01 -160.281975 8.391027 BFGS: 21 15:47:02 -162.285920 7.948238 BFGS: 22 15:47:03 -164.217299 7.493611 BFGS: 23 15:47:04 -166.078328 7.015938 BFGS: 24 15:47:05 -167.854187 6.513169 BFGS: 25 15:47:06 -169.536295 5.985795 BFGS: 26 15:47:07 -171.114328 5.437365 BFGS: 27 15:47:08 -172.579109 4.872436 BFGS: 28 15:47:10 -173.924429 4.295170 BFGS: 29 15:47:11 -175.147636 3.708605 BFGS: 30 15:47:11 -176.249470 3.148665 BFGS: 31 15:47:11 -177.233304 2.784744 BFGS: 32 15:47:11 -178.103963 2.432135 BFGS: 33 15:47:12 -178.866305 2.097537 BFGS: 34 15:47:13 -179.498602 1.614776 BFGS: 35 15:47:14 -179.985987 1.104748 BFGS: 36 15:47:15 -180.281169 0.583379 BFGS: 37 15:47:17 -180.377826 0.884847 BFGS: 38 15:47:19 -180.411480 0.979285 BFGS: 39 15:47:20 -180.522352 1.183090 BFGS: 40 15:47:21 -180.632244 1.345464 BFGS: 41 15:47:22 -180.736220 1.474965 BFGS: 42 15:47:23 -180.836234 1.549617 BFGS: 43 15:47:24 -180.969531 1.516170 BFGS: 44 15:47:24 -181.145861 1.680008 BFGS: 45 15:47:25 -181.345691 2.125085 BFGS: 46 15:47:26 -181.568344 2.489569 BFGS: 47 15:47:27 -181.807685 2.784745 BFGS: 48 15:47:28 -182.060866 3.020485 BFGS: 49 15:47:29 -182.323724 3.207571 BFGS: 50 15:47:30 -182.589681 3.350286 BFGS: 51 15:47:31 -182.844458 3.445733 BFGS: 52 15:47:32 -183.088088 3.523343 BFGS: 53 15:47:33 -183.322536 3.573063 BFGS: 54 15:47:34 -183.549827 3.598499 BFGS: 55 15:47:36 -183.771533 3.603425 BFGS: 56 15:47:37 -183.989195 3.591128 BFGS: 57 15:47:37 -184.203846 3.563876 BFGS: 58 15:47:38 -184.416210 3.523615 BFGS: 59 15:47:39 -184.626653 3.471903 BFGS: 60 15:47:39 -184.835294 3.410154 BFGS: 61 15:47:40 -185.042037 3.339631 BFGS: 62 15:47:41 -185.246636 3.261522 BFGS: 63 15:47:41 -185.448726 3.176931 BFGS: 64 15:47:42 -185.647867 3.086901 BFGS: 65 15:47:42 -185.843573 2.992403 BFGS: 66 15:47:43 -186.035342 2.894345 BFGS: 67 15:47:43 -186.222676 2.793561 BFGS: 68 15:47:44 -186.405108 2.690812 BFGS: 69 15:47:44 -186.582213 2.586782 BFGS: 70 15:47:44 -186.753623 2.482073 BFGS: 71 15:47:45 -186.918733 2.303353 BFGS: 72 15:47:45 -187.073250 2.133064 BFGS: 73 15:47:45 -187.218629 2.014053 BFGS: 74 15:47:46 -187.356920 1.907296 BFGS: 75 15:47:46 -187.488842 1.805496 BFGS: 76 15:47:46 -187.614421 1.706364 BFGS: 77 15:47:47 -187.733830 1.609019 BFGS: 78 15:47:47 -187.846987 1.513802 BFGS: 79 15:47:47 -187.954134 1.420070 BFGS: 80 15:47:47 -188.055158 1.328764 BFGS: 81 15:47:48 -188.150487 1.238635 BFGS: 82 15:47:48 -188.239408 1.151048 BFGS: 83 15:47:49 -188.322448 1.061614 BFGS: 84 15:47:49 -188.399194 0.977705 BFGS: 85 15:47:49 -188.471516 0.892043 BFGS: 86 15:47:50 -188.537668 0.818180 BFGS: 87 15:47:50 -188.601682 0.735027 BFGS: 88 15:47:50 -188.658770 0.675128 BFGS: 89 15:47:51 -188.715948 0.599941 BFGS: 90 15:47:51 -188.766474 0.544547 BFGS: 91 15:47:52 -188.815237 0.482427 BFGS: 92 15:47:52 -188.859929 0.430440 BFGS: 93 15:47:52 -188.902806 0.424864 BFGS: 94 15:47:53 -188.943510 0.437280 BFGS: 95 15:47:53 -188.983519 0.448920 BFGS: 96 15:47:53 -189.023210 0.459487 BFGS: 97 15:47:53 -189.064023 0.469075 BFGS: 98 15:47:53 -189.107248 0.477564 BFGS: 99 15:47:53 -189.152611 0.586264 BFGS: 100 15:47:53 -189.207065 0.757119 BFGS: 101 15:47:53 -189.276976 0.956978 BFGS: 102 15:47:53 -189.373628 1.127585 BFGS: 103 15:47:53 -189.491349 1.085244 BFGS: 104 15:47:53 -189.595697 0.696915 BFGS: 105 15:47:53 -189.672460 0.519279 BFGS: 106 15:47:53 -189.745914 0.515284 BFGS: 107 15:47:53 -189.815157 0.502952 BFGS: 108 15:47:53 -189.880507 0.490669 BFGS: 109 15:47:53 -189.942409 0.477871 BFGS: 110 15:47:53 -190.001083 0.463931 BFGS: 111 15:47:53 -190.056925 0.450015 BFGS: 112 15:47:53 -190.110066 0.435031 BFGS: 113 15:47:53 -190.160909 0.419804 BFGS: 114 15:47:53 -190.209498 0.403248 BFGS: 115 15:47:53 -190.256115 0.386049 BFGS: 116 15:47:53 -190.300373 0.367195 BFGS: 117 15:47:53 -190.343286 0.347055 BFGS: 118 15:47:53 -190.384116 0.340161 BFGS: 119 15:47:53 -190.424113 0.354128 BFGS: 120 15:47:53 -190.462067 0.355173 BFGS: 121 15:47:53 -190.499541 0.369491 BFGS: 122 15:47:53 -190.534792 0.364681 BFGS: 123 15:47:53 -190.569724 0.378088 BFGS: 124 15:47:54 -190.602230 0.365590 BFGS: 125 15:47:54 -190.634560 0.408579 BFGS: 126 15:47:54 -190.664757 0.474017 BFGS: 127 15:47:54 -190.696462 0.550247 BFGS: 128 15:47:54 -190.725249 0.616079 BFGS: 129 15:47:54 -190.753646 0.638557 BFGS: 130 15:47:54 -190.783774 0.628727 BFGS: 131 15:47:54 -190.811046 0.597828 BFGS: 132 15:47:54 -190.838172 0.551975 BFGS: 133 15:47:54 -190.865086 0.490755 BFGS: 134 15:47:54 -190.892152 0.410147 BFGS: 135 15:47:54 -190.922371 0.293012 BFGS: 136 15:47:54 -190.958107 0.226540 BFGS: 137 15:47:54 -191.015642 0.273619 BFGS: 138 15:47:54 -191.059025 0.294307 BFGS: 139 15:47:54 -191.099761 0.305399 BFGS: 140 15:47:54 -191.139497 0.312828 BFGS: 141 15:47:54 -191.178751 0.318537 BFGS: 142 15:47:55 -191.217740 0.326414 BFGS: 143 15:47:55 -191.256594 0.333544 BFGS: 144 15:47:55 -191.295388 0.340274 BFGS: 145 15:47:55 -191.334173 0.346801 BFGS: 146 15:47:55 -191.372982 0.353226 BFGS: 147 15:47:55 -191.411839 0.359614 BFGS: 148 15:47:56 -191.450758 0.366007 BFGS: 149 15:47:56 -191.489751 0.383660 BFGS: 150 15:47:56 -191.528826 0.404784 BFGS: 151 15:47:56 -191.567987 0.425782 BFGS: 152 15:47:56 -191.607239 0.446746 BFGS: 153 15:47:56 -191.646583 0.467765 BFGS: 154 15:47:57 -191.686020 0.488924 BFGS: 155 15:47:57 -191.725549 0.510301 BFGS: 156 15:47:57 -191.765169 0.531967 BFGS: 157 15:47:57 -191.804878 0.553986 BFGS: 158 15:47:57 -191.844324 0.576481 BFGS: 159 15:47:57 -191.882616 0.601072 BFGS: 160 15:47:57 -191.921466 0.627433 BFGS: 161 15:47:57 -191.960436 0.652636 BFGS: 162 15:47:57 -191.999199 0.677542 BFGS: 163 15:47:57 -192.038381 0.704504 BFGS: 164 15:47:57 -192.077317 0.730385 BFGS: 165 15:47:57 -192.116685 0.758107 BFGS: 166 15:47:57 -192.155933 0.784868 BFGS: 167 15:47:57 -192.195527 0.812569 BFGS: 168 15:47:57 -192.235107 0.839278 BFGS: 169 15:47:58 -192.274973 0.866035 BFGS: 170 15:47:58 -192.314872 0.891359 BFGS: 171 15:47:58 -192.355026 0.915860 BFGS: 172 15:47:58 -192.395214 0.938201 BFGS: 173 15:47:58 -192.435639 0.958882 BFGS: 174 15:47:58 -192.476062 0.976548 BFGS: 175 15:47:58 -192.516717 0.991871 BFGS: 176 15:47:58 -192.557296 1.003335 BFGS: 177 15:47:58 -192.598135 1.012158 BFGS: 178 15:47:58 -192.638764 1.016336 BFGS: 179 15:47:58 -192.679777 1.018295 BFGS: 180 15:47:58 -192.720317 1.014687 BFGS: 181 15:47:58 -192.761573 1.010523 BFGS: 182 15:47:58 -192.801818 0.999144 BFGS: 183 15:47:58 -192.843427 0.990567 BFGS: 184 15:47:58 -192.883262 0.972551 BFGS: 185 15:47:58 -192.924978 0.960047 BFGS: 186 15:47:58 -192.965015 0.943109 BFGS: 187 15:47:58 -193.006012 0.933997 BFGS: 188 15:47:58 -193.045602 0.922497 BFGS: 189 15:47:58 -193.085519 0.912340 BFGS: 190 15:47:58 -193.124918 0.899547 BFGS: 191 15:47:58 -193.164499 0.886108 BFGS: 192 15:47:58 -193.203925 0.870586 BFGS: 193 15:47:58 -193.243498 0.853620 BFGS: 194 15:47:58 -193.283059 0.834759 BFGS: 195 15:47:58 -193.322704 0.814173 BFGS: 196 15:47:58 -193.362294 0.791885 BFGS: 197 15:47:58 -193.401777 0.768010 BFGS: 198 15:47:58 -193.440970 0.742958 BFGS: 199 15:47:59 -193.479737 0.717088 BFGS: 200 15:47:59 -193.517919 0.691382 BFGS: 201 15:47:59 -193.555507 0.666813 BFGS: 202 15:47:59 -193.592712 0.645247 BFGS: 203 15:47:59 -193.630126 0.628451 BFGS: 204 15:47:59 -193.668541 0.618790 BFGS: 205 15:47:59 -193.705647 0.658388 BFGS: 206 15:47:59 -193.743732 0.830513 BFGS: 207 15:47:59 -193.790326 1.014343 BFGS: 208 15:47:59 -193.852035 1.216179 BFGS: 209 15:47:59 -193.933318 1.364729 BFGS: 210 15:47:59 -194.030154 1.415088 BFGS: 211 15:47:59 -194.119224 1.264342 BFGS: 212 15:47:59 -194.194425 0.946668 BFGS: 213 15:47:59 -194.252138 0.775433 BFGS: 214 15:47:59 -194.303236 0.705851 BFGS: 215 15:47:59 -194.348314 0.683789 BFGS: 216 15:47:59 -194.389390 0.646962 BFGS: 217 15:47:59 -194.428887 0.616999 BFGS: 218 15:47:59 -194.469817 0.596414 BFGS: 219 15:47:59 -194.527005 0.577296 BFGS: 220 15:47:59 -194.596686 0.594839 BFGS: 221 15:47:59 -194.697332 0.600059 BFGS: 222 15:47:59 -194.767661 0.627997 BFGS: 223 15:47:59 -194.826367 0.640301 BFGS: 224 15:47:59 -194.880954 0.653149 BFGS: 225 15:47:59 -194.932221 0.656122 BFGS: 226 15:48:00 -194.981556 0.654074 BFGS: 227 15:48:00 -195.029295 0.643722 BFGS: 228 15:48:00 -195.076124 0.624864 BFGS: 229 15:48:00 -195.122881 0.639475 BFGS: 230 15:48:00 -195.171403 0.674462 BFGS: 231 15:48:00 -195.226281 0.702190 BFGS: 232 15:48:00 -195.295579 0.702760 BFGS: 233 15:48:00 -195.376133 0.638629 BFGS: 234 15:48:00 -195.444228 0.569573 BFGS: 235 15:48:00 -195.511716 0.540511 BFGS: 236 15:48:00 -195.579856 0.570701 BFGS: 237 15:48:00 -195.648790 0.590665 BFGS: 238 15:48:00 -195.718428 0.602533 BFGS: 239 15:48:00 -195.788635 0.608059 BFGS: 240 15:48:00 -195.859291 0.608595 BFGS: 241 15:48:00 -195.930303 0.605146 BFGS: 242 15:48:00 -196.001625 0.598433 BFGS: 243 15:48:00 -196.073249 0.588952 BFGS: 244 15:48:00 -196.145215 0.577031 BFGS: 245 15:48:00 -196.217605 0.562868 BFGS: 246 15:48:00 -196.290547 0.546563 BFGS: 247 15:48:00 -196.364217 0.528144 BFGS: 248 15:48:00 -196.438849 0.507577 BFGS: 249 15:48:00 -196.514749 0.484773 BFGS: 250 15:48:00 -196.592319 0.470110 BFGS: 251 15:48:00 -196.672102 0.474046 BFGS: 252 15:48:00 -196.752105 0.473339 BFGS: 253 15:48:00 -196.826627 0.466311 BFGS: 254 15:48:00 -196.896449 0.451791 BFGS: 255 15:48:00 -196.961966 0.429336 BFGS: 256 15:48:00 -197.023282 0.399069 BFGS: 257 15:48:01 -197.080181 0.370908 BFGS: 258 15:48:01 -197.132265 0.353018 BFGS: 259 15:48:01 -197.178811 0.333359 BFGS: 260 15:48:01 -197.219170 0.313680 BFGS: 261 15:48:01 -197.250962 0.292271 BFGS: 262 15:48:01 -196.776742 4.933703 BFGS: 263 15:48:01 -197.251143 1.125568 BFGS: 264 15:48:01 -197.270286 0.252435 BFGS: 265 15:48:01 -197.275477 0.242395 BFGS: 266 15:48:01 -197.278499 0.237010 BFGS: 267 15:48:01 -197.283360 0.982140 BFGS: 268 15:48:01 -197.296115 0.361579 BFGS: 269 15:48:01 -197.307019 0.296557 BFGS: 270 15:48:01 -197.348861 0.422936 BFGS: 271 15:48:01 -197.407576 0.536495 BFGS: 272 15:48:01 -197.450637 0.523937 BFGS: 273 15:48:01 -197.478274 0.392644 BFGS: 274 15:48:01 -197.503002 0.348420 BFGS: 275 15:48:01 -197.518655 0.324203 BFGS: 276 15:48:01 -197.540918 0.300838 BFGS: 277 15:48:01 -197.582148 0.427592 BFGS: 278 15:48:01 -197.623233 0.509564 BFGS: 279 15:48:02 -197.665607 0.530585 BFGS: 280 15:48:02 -197.708677 0.513210 BFGS: 281 15:48:02 -197.751672 0.479876 BFGS: 282 15:48:02 -197.793899 0.503968 BFGS: 283 15:48:02 -197.834781 0.512645 BFGS: 284 15:48:02 -197.873892 0.507086 BFGS: 285 15:48:02 -197.910951 0.488132 BFGS: 286 15:48:02 -197.945819 0.456370 BFGS: 287 15:48:02 -197.978445 0.412256 BFGS: 288 15:48:02 -198.008825 0.356248 BFGS: 289 15:48:02 -198.036934 0.289117 BFGS: 290 15:48:02 -198.062686 0.249500 BFGS: 291 15:48:02 -198.085817 0.287758 BFGS: 292 15:48:02 -198.105931 0.298004 BFGS: 293 15:48:02 -198.121834 0.256783 BFGS: 294 15:48:02 -198.129762 0.187769 BFGS: 295 15:48:02 -198.126643 0.392184 BFGS: 296 15:48:03 -198.133726 0.060234 BFGS: 297 15:48:03 -198.134364 0.036561 BFGS: 298 15:48:03 -198.135075 0.019614 BFGS: 299 15:48:03 -198.135305 0.020855 BFGS: 300 15:48:03 -198.135560 0.021378 BFGS: 301 15:48:03 -198.135639 0.021414 BFGS: 302 15:48:03 -198.135686 0.021372 BFGS: 303 15:48:03 -198.135728 0.021728 BFGS: 304 15:48:03 -198.135801 0.022616 BFGS: 305 15:48:03 -198.135910 0.023785 BFGS: 306 15:48:03 -198.136112 0.028450 BFGS: 307 15:48:03 -198.136464 0.039960 BFGS: 308 15:48:03 -198.137042 0.046129 BFGS: 309 15:48:03 -198.137774 0.038623 BFGS: 310 15:48:03 -198.138338 0.025994 BFGS: 311 15:48:03 -198.138506 0.012469 BFGS: 312 15:48:03 -198.138527 0.003367 BFGS: 313 15:48:03 -198.138529 0.000804 BFGS: 314 15:48:03 -198.138530 0.000963 BFGS: 315 15:48:03 -198.138530 0.000648 BFGS: 316 15:48:03 -198.138530 0.000218 BFGS: 317 15:48:03 -198.138530 0.000035 BFGS: 318 15:48:04 -198.138530 0.000004 BFGS: 319 15:48:04 -198.138530 0.000001 BFGS: 320 15:48:04 -198.138530 0.000000 BFGS: 321 15:48:04 -198.138530 0.000000 BFGS: 322 15:48:04 -198.138530 0.000000 Minimization converged after 322 steps. Maximum force component: 3.2695270879046523e-09 eV/Angstrom Maximum stress component: 6.849344810453725e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 9.11982334e-33 4.08994449e-01] [4.01596573e-33 0.00000000e+00 9.08994449e-01] [8.76378736e-34 9.86188551e-34 5.91005551e-01] [0.00000000e+00 3.68800059e-33 9.10055515e-02] [3.33333333e-01 6.66666667e-01 4.08994449e-01] [6.66666667e-01 3.33333333e-01 9.08994449e-01] [6.66666667e-01 3.33333333e-01 5.91005551e-01] [3.33333333e-01 6.66666667e-01 9.10055515e-02] [5.55736910e-01 1.11473820e-01 2.50000000e-01] [8.88526180e-01 4.44263090e-01 2.50000000e-01] [5.55736910e-01 4.44263090e-01 2.50000000e-01] [4.44263090e-01 8.88526180e-01 7.50000000e-01] [1.11473820e-01 5.55736910e-01 7.50000000e-01] [4.44263090e-01 5.55736910e-01 7.50000000e-01] [7.77596423e-01 5.55192846e-01 2.50000000e-01] [4.44807154e-01 2.22403577e-01 2.50000000e-01] [7.77596423e-01 2.22403577e-01 2.50000000e-01] [2.22403577e-01 4.44807154e-01 7.50000000e-01] [5.55192846e-01 7.77596423e-01 7.50000000e-01] [2.22403577e-01 7.77596423e-01 7.50000000e-01] [5.55271995e-01 1.10543990e-01 5.91005551e-01] [8.89456010e-01 4.44728005e-01 5.91005551e-01] [5.55271995e-01 4.44728005e-01 5.91005551e-01] [4.44728005e-01 8.89456010e-01 9.10055514e-02] [1.10543990e-01 5.55271995e-01 9.10055514e-02] [4.44728005e-01 5.55271995e-01 9.10055514e-02] [1.10543990e-01 5.55271995e-01 4.08994449e-01] [4.44728005e-01 8.89456010e-01 4.08994449e-01] [4.44728005e-01 5.55271995e-01 4.08994449e-01] [8.89456010e-01 4.44728005e-01 9.08994449e-01] [5.55271995e-01 1.10543990e-01 9.08994449e-01] [5.55271995e-01 4.44728005e-01 9.08994449e-01] [8.88605328e-01 7.77210657e-01 9.10055515e-02] [2.22789343e-01 1.11394672e-01 9.10055515e-02] [8.88605328e-01 1.11394672e-01 9.10055515e-02] [1.11394672e-01 2.22789343e-01 5.91005551e-01] [7.77210657e-01 8.88605328e-01 5.91005551e-01] [1.11394672e-01 8.88605328e-01 5.91005551e-01] [7.77210657e-01 8.88605328e-01 9.08994449e-01] [1.11394672e-01 2.22789343e-01 9.08994449e-01] [1.11394672e-01 8.88605328e-01 9.08994449e-01] [2.22789343e-01 1.11394672e-01 4.08994449e-01] [8.88605328e-01 7.77210657e-01 4.08994449e-01] [8.88605328e-01 1.11394672e-01 4.08994449e-01] [3.33325026e-01 9.99991693e-01 9.10055514e-02] [8.30716170e-06 3.33333333e-01 9.10055514e-02] [6.66666667e-01 6.66674974e-01 9.10055514e-02] [6.66674974e-01 8.30716170e-06 5.91005551e-01] [9.99991693e-01 6.66666667e-01 5.91005551e-01] [3.33333333e-01 3.33325026e-01 5.91005551e-01] [9.99991693e-01 3.33325026e-01 9.08994449e-01] [3.33333333e-01 8.30716170e-06 9.08994449e-01] [6.66674974e-01 6.66666667e-01 9.08994449e-01] [8.30716170e-06 6.66674974e-01 4.08994449e-01] [6.66666667e-01 9.99991693e-01 4.08994449e-01] [3.33325026e-01 3.33333333e-01 4.08994449e-01] [6.66674974e-01 8.30716170e-06 9.08994449e-01] [9.99991693e-01 6.66666667e-01 9.08994449e-01] [3.33333333e-01 3.33325026e-01 9.08994449e-01] [3.33325026e-01 9.99991693e-01 4.08994449e-01] [8.30716170e-06 3.33333333e-01 4.08994449e-01] [6.66666667e-01 6.66674974e-01 4.08994449e-01] [8.30716170e-06 6.66674974e-01 9.10055514e-02] [6.66666667e-01 9.99991693e-01 9.10055514e-02] [3.33325026e-01 3.33333333e-01 9.10055514e-02] [9.99991693e-01 3.33325026e-01 5.91005551e-01] [3.33333333e-01 8.30716170e-06 5.91005551e-01] [6.66674974e-01 6.66666667e-01 5.91005551e-01]] cellpar = Cell([[11.477880306111324, -1.7603830051743155e-17, 6.891181309996368e-37], [-5.738940153055662, 9.940135926689518, 3.449351845054228e-36], [-8.193909347724166e-36, -2.137448692656723e-35, 14.488375958060166]]) forces = [[-5.43267063e-29 3.13655385e-29 4.36086500e-10] [ 7.24356084e-29 -4.18207180e-29 4.36086500e-10] [ 3.01815035e-29 -1.04551795e-29 -4.36086500e-10] [-1.65998269e-29 -7.84138463e-30 -4.36086500e-10] [-4.60733380e-46 -1.56827693e-29 8.14663446e-10] [ 1.50907517e-30 1.82965641e-29 8.14663446e-10] [ 1.50907517e-29 -5.22758975e-30 -8.14663446e-10] [-1.58452893e-29 6.53448719e-30 -8.14663446e-10] [-6.25537528e-25 -2.53411212e-09 -9.67209673e-46] [ 2.19460547e-09 1.26705606e-09 6.15366310e-46] [-2.19460547e-09 1.26705606e-09 3.51843363e-46] [ 3.28841276e-25 2.53411212e-09 9.67209673e-46] [-2.19460547e-09 -1.26705606e-09 -6.15366310e-46] [ 2.19460547e-09 -1.26705606e-09 -3.51843363e-46] [-5.29522961e-26 1.77945096e-09 6.79173650e-46] [-1.54104973e-09 -8.89725479e-10 -4.32109598e-46] [ 1.54104973e-09 -8.89725479e-10 -2.47064052e-46] [ 3.49648548e-25 -1.77945096e-09 -6.79173650e-46] [ 1.54104973e-09 8.89725479e-10 4.32109598e-46] [-1.54104973e-09 8.89725479e-10 2.47064052e-46] [ 4.39497542e-27 9.18610196e-10 3.78008957e-10] [-7.95539766e-10 -4.59305098e-10 3.78008957e-10] [ 7.95539766e-10 -4.59305098e-10 3.78008957e-10] [-4.39497542e-27 -9.18610196e-10 3.78008957e-10] [ 7.95539766e-10 4.59305098e-10 3.78008957e-10] [-7.95539766e-10 4.59305098e-10 3.78008957e-10] [ 7.95539766e-10 4.59305098e-10 -3.78008957e-10] [ 1.43953151e-25 -9.18610196e-10 -3.78008957e-10] [-7.95539766e-10 4.59305098e-10 -3.78008957e-10] [-7.95539766e-10 -4.59305098e-10 -3.78008957e-10] [-1.43953151e-25 9.18610196e-10 -3.78008957e-10] [ 7.95539766e-10 -4.59305098e-10 -3.78008957e-10] [-1.83051306e-25 3.26952709e-09 -4.09755971e-12] [-2.83149352e-09 -1.63476354e-09 -4.09755971e-12] [ 2.83149352e-09 -1.63476354e-09 -4.09755971e-12] [-6.44129306e-25 -3.26952709e-09 -4.09755971e-12] [ 2.83149352e-09 1.63476354e-09 -4.09755971e-12] [-2.83149352e-09 1.63476354e-09 -4.09755971e-12] [ 2.83149352e-09 1.63476354e-09 4.09755971e-12] [ 1.83051306e-25 -3.26952709e-09 4.09755971e-12] [-2.83149352e-09 1.63476354e-09 4.09755971e-12] [-2.83149352e-09 -1.63476354e-09 4.09755971e-12] [ 6.44129306e-25 3.26952709e-09 4.09755971e-12] [ 2.83149352e-09 -1.63476354e-09 4.09755971e-12] [-1.17321713e-11 -2.69768475e-10 2.15026256e-11] [ 2.39492438e-10 1.24723879e-10 2.15026256e-11] [-2.27760267e-10 1.45044596e-10 2.15026256e-11] [ 1.17321713e-11 2.69768475e-10 2.15026256e-11] [-2.39492438e-10 -1.24723879e-10 2.15026256e-11] [ 2.27760267e-10 -1.45044596e-10 2.15026256e-11] [-2.27760267e-10 -1.45044596e-10 -2.15026256e-11] [-1.17321713e-11 2.69768475e-10 -2.15026256e-11] [ 2.39492438e-10 -1.24723879e-10 -2.15026256e-11] [ 2.27760267e-10 1.45044596e-10 -2.15026256e-11] [ 1.17321713e-11 -2.69768475e-10 -2.15026256e-11] [-2.39492438e-10 1.24723879e-10 -2.15026256e-11] [ 1.17321713e-11 2.69768475e-10 -2.15026256e-11] [-2.39492438e-10 -1.24723879e-10 -2.15026256e-11] [ 2.27760267e-10 -1.45044596e-10 -2.15026256e-11] [-1.17321713e-11 -2.69768475e-10 -2.15026256e-11] [ 2.39492438e-10 1.24723879e-10 -2.15026256e-11] [-2.27760267e-10 1.45044596e-10 -2.15026256e-11] [ 2.27760267e-10 1.45044596e-10 2.15026256e-11] [ 1.17321713e-11 -2.69768475e-10 2.15026256e-11] [-2.39492438e-10 1.24723879e-10 2.15026256e-11] [-2.27760267e-10 -1.45044596e-10 2.15026256e-11] [-1.17321713e-11 2.69768475e-10 2.15026256e-11] [ 2.39492438e-10 -1.24723879e-10 2.15026256e-11]] stress = [-6.84934481e-12 -6.84934481e-12 1.55998834e-21 7.30566803e-44 -6.09770724e-43 -1.62302611e-28] energy per atom = -2.913801915825188 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0