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 16:29:53 -114.124187 14.593368 BFGS: 1 16:29:53 -116.758555 14.381551 BFGS: 2 16:29:53 -119.183290 14.181018 BFGS: 3 16:29:54 -121.516128 13.998663 BFGS: 4 16:29:54 -123.832264 13.827008 BFGS: 5 16:29:54 -126.158970 13.643820 BFGS: 6 16:29:54 -128.484565 13.434417 BFGS: 7 16:29:54 -130.798409 13.208284 BFGS: 8 16:29:54 -133.097708 12.972123 BFGS: 9 16:29:54 -135.392687 12.718366 BFGS: 10 16:29:55 -137.687073 12.442569 BFGS: 11 16:29:55 -139.980877 12.144086 BFGS: 12 16:29:55 -142.271887 11.823379 BFGS: 13 16:29:55 -144.557327 11.480932 BFGS: 14 16:29:55 -146.835517 11.116095 BFGS: 15 16:29:56 -149.107842 10.725702 BFGS: 16 16:29:56 -151.380795 10.303323 BFGS: 17 16:29:56 -153.663643 9.842338 BFGS: 18 16:29:56 -155.957844 9.344884 BFGS: 19 16:29:56 -158.189743 8.842534 BFGS: 20 16:29:56 -160.281975 8.391027 BFGS: 21 16:29:56 -162.285920 7.948238 BFGS: 22 16:29:56 -164.217299 7.493611 BFGS: 23 16:29:56 -166.078328 7.015938 BFGS: 24 16:29:56 -167.854187 6.513169 BFGS: 25 16:29:56 -169.536295 5.985795 BFGS: 26 16:29:56 -171.114328 5.437365 BFGS: 27 16:29:56 -172.579109 4.872436 BFGS: 28 16:29:57 -173.924429 4.295170 BFGS: 29 16:29:57 -175.147636 3.708605 BFGS: 30 16:29:57 -176.249470 3.148665 BFGS: 31 16:29:57 -177.233304 2.784744 BFGS: 32 16:29:57 -178.103963 2.432135 BFGS: 33 16:29:57 -178.866305 2.097537 BFGS: 34 16:29:57 -179.498602 1.614776 BFGS: 35 16:29:57 -179.985987 1.104748 BFGS: 36 16:29:57 -180.281169 0.583379 BFGS: 37 16:29:57 -180.377826 0.884847 BFGS: 38 16:29:57 -180.411480 0.979285 BFGS: 39 16:29:57 -180.522352 1.183090 BFGS: 40 16:29:57 -180.632244 1.345464 BFGS: 41 16:29:57 -180.736220 1.474965 BFGS: 42 16:29:57 -180.836234 1.549617 BFGS: 43 16:29:57 -180.969531 1.516170 BFGS: 44 16:29:57 -181.145861 1.680008 BFGS: 45 16:29:57 -181.345691 2.125085 BFGS: 46 16:29:58 -181.568344 2.489569 BFGS: 47 16:29:58 -181.807685 2.784745 BFGS: 48 16:29:58 -182.060866 3.020485 BFGS: 49 16:29:58 -182.323724 3.207571 BFGS: 50 16:29:58 -182.589681 3.350286 BFGS: 51 16:29:58 -182.844458 3.445733 BFGS: 52 16:29:58 -183.088088 3.523343 BFGS: 53 16:29:58 -183.322536 3.573063 BFGS: 54 16:29:58 -183.549827 3.598499 BFGS: 55 16:29:58 -183.771533 3.603425 BFGS: 56 16:29:58 -183.989195 3.591128 BFGS: 57 16:29:59 -184.203846 3.563876 BFGS: 58 16:29:59 -184.416210 3.523615 BFGS: 59 16:29:59 -184.626653 3.471903 BFGS: 60 16:29:59 -184.835294 3.410154 BFGS: 61 16:29:59 -185.042037 3.339631 BFGS: 62 16:29:59 -185.246636 3.261522 BFGS: 63 16:29:59 -185.448726 3.176931 BFGS: 64 16:29:59 -185.647867 3.086901 BFGS: 65 16:29:59 -185.843573 2.992403 BFGS: 66 16:29:59 -186.035342 2.894345 BFGS: 67 16:29:59 -186.222676 2.793561 BFGS: 68 16:29:59 -186.405108 2.690812 BFGS: 69 16:29:59 -186.582213 2.586782 BFGS: 70 16:29:59 -186.753623 2.482073 BFGS: 71 16:29:59 -186.918733 2.303353 BFGS: 72 16:29:59 -187.073250 2.133064 BFGS: 73 16:29:59 -187.218629 2.014053 BFGS: 74 16:29:59 -187.356920 1.907296 BFGS: 75 16:29:59 -187.488842 1.805496 BFGS: 76 16:29:59 -187.614421 1.706364 BFGS: 77 16:29:59 -187.733830 1.609019 BFGS: 78 16:29:59 -187.846987 1.513802 BFGS: 79 16:29:59 -187.954134 1.420070 BFGS: 80 16:29:59 -188.055158 1.328764 BFGS: 81 16:29:59 -188.150487 1.238635 BFGS: 82 16:29:59 -188.239408 1.151048 BFGS: 83 16:29:59 -188.322448 1.061614 BFGS: 84 16:29:59 -188.399194 0.977705 BFGS: 85 16:29:59 -188.471516 0.892043 BFGS: 86 16:29:59 -188.537668 0.818180 BFGS: 87 16:29:59 -188.601682 0.735027 BFGS: 88 16:29:59 -188.658770 0.675128 BFGS: 89 16:29:59 -188.715948 0.599941 BFGS: 90 16:29:59 -188.766474 0.544547 BFGS: 91 16:30:00 -188.815237 0.482427 BFGS: 92 16:30:00 -188.859929 0.430440 BFGS: 93 16:30:00 -188.902806 0.424864 BFGS: 94 16:30:00 -188.943510 0.437280 BFGS: 95 16:30:00 -188.983519 0.448920 BFGS: 96 16:30:00 -189.023210 0.459487 BFGS: 97 16:30:00 -189.064023 0.469075 BFGS: 98 16:30:00 -189.107248 0.477564 BFGS: 99 16:30:00 -189.152611 0.586264 BFGS: 100 16:30:00 -189.207065 0.757119 BFGS: 101 16:30:00 -189.276976 0.956978 BFGS: 102 16:30:00 -189.373628 1.127585 BFGS: 103 16:30:00 -189.491349 1.085244 BFGS: 104 16:30:00 -189.595697 0.696915 BFGS: 105 16:30:00 -189.672460 0.519279 BFGS: 106 16:30:00 -189.745914 0.515284 BFGS: 107 16:30:00 -189.815157 0.502952 BFGS: 108 16:30:00 -189.880507 0.490669 BFGS: 109 16:30:00 -189.942409 0.477871 BFGS: 110 16:30:00 -190.001083 0.463931 BFGS: 111 16:30:00 -190.056925 0.450015 BFGS: 112 16:30:00 -190.110066 0.435031 BFGS: 113 16:30:00 -190.160909 0.419804 BFGS: 114 16:30:00 -190.209498 0.403248 BFGS: 115 16:30:00 -190.256115 0.386049 BFGS: 116 16:30:00 -190.300373 0.367195 BFGS: 117 16:30:00 -190.343286 0.347055 BFGS: 118 16:30:00 -190.384116 0.340161 BFGS: 119 16:30:00 -190.424113 0.354128 BFGS: 120 16:30:00 -190.462067 0.355173 BFGS: 121 16:30:00 -190.499541 0.369491 BFGS: 122 16:30:00 -190.534792 0.364681 BFGS: 123 16:30:00 -190.569724 0.378088 BFGS: 124 16:30:00 -190.602230 0.365590 BFGS: 125 16:30:00 -190.634560 0.408579 BFGS: 126 16:30:00 -190.664757 0.474017 BFGS: 127 16:30:00 -190.696462 0.550247 BFGS: 128 16:30:00 -190.725249 0.616079 BFGS: 129 16:30:01 -190.753646 0.638557 BFGS: 130 16:30:01 -190.783774 0.628727 BFGS: 131 16:30:01 -190.811046 0.597828 BFGS: 132 16:30:01 -190.838172 0.551975 BFGS: 133 16:30:01 -190.865086 0.490755 BFGS: 134 16:30:01 -190.892152 0.410147 BFGS: 135 16:30:01 -190.922371 0.293012 BFGS: 136 16:30:01 -190.958107 0.226540 BFGS: 137 16:30:01 -191.015642 0.273619 BFGS: 138 16:30:01 -191.059025 0.294307 BFGS: 139 16:30:01 -191.099761 0.305399 BFGS: 140 16:30:01 -191.139497 0.312828 BFGS: 141 16:30:01 -191.178751 0.318537 BFGS: 142 16:30:01 -191.217740 0.326414 BFGS: 143 16:30:01 -191.256594 0.333544 BFGS: 144 16:30:01 -191.295388 0.340274 BFGS: 145 16:30:01 -191.334173 0.346801 BFGS: 146 16:30:01 -191.372982 0.353226 BFGS: 147 16:30:01 -191.411839 0.359614 BFGS: 148 16:30:01 -191.450758 0.366007 BFGS: 149 16:30:01 -191.489751 0.383660 BFGS: 150 16:30:01 -191.528826 0.404784 BFGS: 151 16:30:01 -191.567987 0.425782 BFGS: 152 16:30:01 -191.607239 0.446746 BFGS: 153 16:30:01 -191.646583 0.467765 BFGS: 154 16:30:01 -191.686020 0.488924 BFGS: 155 16:30:01 -191.725549 0.510301 BFGS: 156 16:30:01 -191.765169 0.531967 BFGS: 157 16:30:01 -191.804878 0.553986 BFGS: 158 16:30:01 -191.844324 0.576481 BFGS: 159 16:30:01 -191.882616 0.601072 BFGS: 160 16:30:01 -191.921466 0.627433 BFGS: 161 16:30:01 -191.960436 0.652636 BFGS: 162 16:30:01 -191.999199 0.677542 BFGS: 163 16:30:01 -192.038381 0.704504 BFGS: 164 16:30:01 -192.077317 0.730385 BFGS: 165 16:30:01 -192.116685 0.758107 BFGS: 166 16:30:01 -192.155933 0.784868 BFGS: 167 16:30:01 -192.195527 0.812569 BFGS: 168 16:30:01 -192.235107 0.839278 BFGS: 169 16:30:01 -192.274973 0.866035 BFGS: 170 16:30:01 -192.314872 0.891359 BFGS: 171 16:30:01 -192.355026 0.915860 BFGS: 172 16:30:01 -192.395214 0.938201 BFGS: 173 16:30:01 -192.435639 0.958882 BFGS: 174 16:30:01 -192.476062 0.976548 BFGS: 175 16:30:02 -192.516717 0.991871 BFGS: 176 16:30:02 -192.557296 1.003335 BFGS: 177 16:30:02 -192.598135 1.012158 BFGS: 178 16:30:02 -192.638764 1.016336 BFGS: 179 16:30:02 -192.679777 1.018295 BFGS: 180 16:30:02 -192.720317 1.014687 BFGS: 181 16:30:02 -192.761573 1.010523 BFGS: 182 16:30:02 -192.801818 0.999144 BFGS: 183 16:30:02 -192.843427 0.990567 BFGS: 184 16:30:02 -192.883262 0.972551 BFGS: 185 16:30:02 -192.924978 0.960047 BFGS: 186 16:30:02 -192.965015 0.943109 BFGS: 187 16:30:02 -193.006012 0.933997 BFGS: 188 16:30:02 -193.045602 0.922497 BFGS: 189 16:30:02 -193.085519 0.912340 BFGS: 190 16:30:02 -193.124918 0.899547 BFGS: 191 16:30:02 -193.164499 0.886108 BFGS: 192 16:30:02 -193.203925 0.870586 BFGS: 193 16:30:02 -193.243498 0.853620 BFGS: 194 16:30:02 -193.283059 0.834759 BFGS: 195 16:30:02 -193.322704 0.814173 BFGS: 196 16:30:02 -193.362294 0.791885 BFGS: 197 16:30:02 -193.401777 0.768010 BFGS: 198 16:30:02 -193.440970 0.742958 BFGS: 199 16:30:02 -193.479737 0.717088 BFGS: 200 16:30:02 -193.517919 0.691382 BFGS: 201 16:30:02 -193.555507 0.666813 BFGS: 202 16:30:02 -193.592712 0.645247 BFGS: 203 16:30:02 -193.630126 0.628451 BFGS: 204 16:30:02 -193.668541 0.618790 BFGS: 205 16:30:02 -193.705647 0.658388 BFGS: 206 16:30:02 -193.743732 0.830513 BFGS: 207 16:30:02 -193.790326 1.014343 BFGS: 208 16:30:02 -193.852035 1.216179 BFGS: 209 16:30:02 -193.933317 1.364729 BFGS: 210 16:30:02 -194.030154 1.415088 BFGS: 211 16:30:02 -194.119223 1.264343 BFGS: 212 16:30:02 -194.194424 0.946671 BFGS: 213 16:30:02 -194.252138 0.775434 BFGS: 214 16:30:02 -194.303236 0.705851 BFGS: 215 16:30:02 -194.348314 0.683789 BFGS: 216 16:30:02 -194.389389 0.646962 BFGS: 217 16:30:02 -194.428887 0.616999 BFGS: 218 16:30:02 -194.469817 0.596414 BFGS: 219 16:30:02 -194.527005 0.577296 BFGS: 220 16:30:02 -194.596686 0.594839 BFGS: 221 16:30:02 -194.697331 0.600059 BFGS: 222 16:30:03 -194.767660 0.627997 BFGS: 223 16:30:03 -194.826366 0.640301 BFGS: 224 16:30:03 -194.880952 0.653149 BFGS: 225 16:30:03 -194.932220 0.656122 BFGS: 226 16:30:03 -194.981554 0.654074 BFGS: 227 16:30:03 -195.029293 0.643723 BFGS: 228 16:30:03 -195.076123 0.624864 BFGS: 229 16:30:03 -195.122879 0.639475 BFGS: 230 16:30:03 -195.171401 0.674462 BFGS: 231 16:30:03 -195.226279 0.702191 BFGS: 232 16:30:03 -195.295577 0.702761 BFGS: 233 16:30:03 -195.376131 0.638630 BFGS: 234 16:30:03 -195.444226 0.569574 BFGS: 235 16:30:03 -195.511714 0.540511 BFGS: 236 16:30:03 -195.579854 0.570701 BFGS: 237 16:30:03 -195.648788 0.590665 BFGS: 238 16:30:03 -195.718425 0.602533 BFGS: 239 16:30:03 -195.788633 0.608059 BFGS: 240 16:30:03 -195.859288 0.608595 BFGS: 241 16:30:03 -195.930301 0.605147 BFGS: 242 16:30:03 -196.001622 0.598434 BFGS: 243 16:30:03 -196.073247 0.588953 BFGS: 244 16:30:03 -196.145213 0.577032 BFGS: 245 16:30:03 -196.217603 0.562869 BFGS: 246 16:30:03 -196.290545 0.546564 BFGS: 247 16:30:03 -196.364215 0.528145 BFGS: 248 16:30:03 -196.438847 0.507578 BFGS: 249 16:30:03 -196.514747 0.484774 BFGS: 250 16:30:03 -196.592317 0.470110 BFGS: 251 16:30:03 -196.672100 0.474047 BFGS: 252 16:30:03 -196.752104 0.473339 BFGS: 253 16:30:03 -196.826626 0.466312 BFGS: 254 16:30:03 -196.896449 0.451792 BFGS: 255 16:30:03 -196.961965 0.429337 BFGS: 256 16:30:03 -197.023282 0.399070 BFGS: 257 16:30:03 -197.080181 0.370908 BFGS: 258 16:30:03 -197.132265 0.353018 BFGS: 259 16:30:03 -197.178811 0.333359 BFGS: 260 16:30:03 -197.219170 0.313681 BFGS: 261 16:30:03 -197.250963 0.292272 BFGS: 262 16:30:03 -196.776792 4.933530 BFGS: 263 16:30:03 -197.251155 1.125296 BFGS: 264 16:30:03 -197.270289 0.252432 BFGS: 265 16:30:04 -197.275480 0.242394 BFGS: 266 16:30:04 -197.278502 0.237008 BFGS: 267 16:30:04 -197.283363 0.982183 BFGS: 268 16:30:04 -197.296120 0.361600 BFGS: 269 16:30:04 -197.307024 0.296564 BFGS: 270 16:30:04 -197.348868 0.422908 BFGS: 271 16:30:04 -197.407581 0.536409 BFGS: 272 16:30:04 -197.450647 0.523866 BFGS: 273 16:30:04 -197.478279 0.392623 BFGS: 274 16:30:04 -197.503003 0.348434 BFGS: 275 16:30:04 -197.518659 0.324206 BFGS: 276 16:30:04 -197.540919 0.300834 BFGS: 277 16:30:04 -197.582147 0.427580 BFGS: 278 16:30:04 -197.623232 0.509584 BFGS: 279 16:30:04 -197.665607 0.530638 BFGS: 280 16:30:04 -197.708676 0.513301 BFGS: 281 16:30:04 -197.751671 0.479763 BFGS: 282 16:30:04 -197.793897 0.503868 BFGS: 283 16:30:04 -197.834780 0.512565 BFGS: 284 16:30:04 -197.873891 0.507032 BFGS: 285 16:30:04 -197.910952 0.488105 BFGS: 286 16:30:04 -197.945821 0.456371 BFGS: 287 16:30:04 -197.978447 0.412284 BFGS: 288 16:30:04 -198.008828 0.356300 BFGS: 289 16:30:04 -198.036936 0.289189 BFGS: 290 16:30:04 -198.062686 0.249324 BFGS: 291 16:30:04 -198.085814 0.287644 BFGS: 292 16:30:04 -198.105926 0.297951 BFGS: 293 16:30:04 -198.121830 0.256834 BFGS: 294 16:30:04 -198.129771 0.187677 BFGS: 295 16:30:04 -198.126656 0.392048 BFGS: 296 16:30:04 -198.133725 0.060222 BFGS: 297 16:30:04 -198.134363 0.036513 BFGS: 298 16:30:04 -198.135072 0.019631 BFGS: 299 16:30:04 -198.135302 0.020878 BFGS: 300 16:30:04 -198.135557 0.021399 BFGS: 301 16:30:04 -198.135636 0.021427 BFGS: 302 16:30:04 -198.135683 0.021381 BFGS: 303 16:30:04 -198.135725 0.021736 BFGS: 304 16:30:04 -198.135798 0.022624 BFGS: 305 16:30:04 -198.135907 0.023795 BFGS: 306 16:30:04 -198.136110 0.028475 BFGS: 307 16:30:04 -198.136463 0.039992 BFGS: 308 16:30:04 -198.137041 0.046157 BFGS: 309 16:30:04 -198.137774 0.038632 BFGS: 310 16:30:04 -198.138338 0.025967 BFGS: 311 16:30:04 -198.138506 0.012442 BFGS: 312 16:30:04 -198.138527 0.003355 BFGS: 313 16:30:04 -198.138529 0.000804 BFGS: 314 16:30:05 -198.138530 0.000965 BFGS: 315 16:30:05 -198.138530 0.000648 BFGS: 316 16:30:05 -198.138530 0.000218 BFGS: 317 16:30:05 -198.138530 0.000035 BFGS: 318 16:30:05 -198.138530 0.000004 BFGS: 319 16:30:05 -198.138530 0.000001 BFGS: 320 16:30:05 -198.138530 0.000000 BFGS: 321 16:30:05 -198.138530 0.000000 BFGS: 322 16:30:05 -198.138530 0.000000 Minimization converged after 322 steps. Maximum force component: 3.2936209453539022e-09 eV/Angstrom Maximum stress component: 6.629695305332017e-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 0.00000000e+00 4.08994518e-01] [0.00000000e+00 0.00000000e+00 9.08994518e-01] [2.27940283e-33 2.73847705e-33 5.91005482e-01] [0.00000000e+00 2.59519758e-34 9.10054823e-02] [3.33333333e-01 6.66666667e-01 4.08994518e-01] [6.66666667e-01 3.33333333e-01 9.08994518e-01] [6.66666667e-01 3.33333333e-01 5.91005482e-01] [3.33333333e-01 6.66666667e-01 9.10054823e-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 5.91005482e-01] [8.89456010e-01 4.44728005e-01 5.91005482e-01] [5.55271995e-01 4.44728005e-01 5.91005482e-01] [4.44728005e-01 8.89456010e-01 9.10054823e-02] [1.10543990e-01 5.55271995e-01 9.10054823e-02] [4.44728005e-01 5.55271995e-01 9.10054823e-02] [1.10543990e-01 5.55271995e-01 4.08994518e-01] [4.44728005e-01 8.89456010e-01 4.08994518e-01] [4.44728005e-01 5.55271995e-01 4.08994518e-01] [8.89456010e-01 4.44728005e-01 9.08994518e-01] [5.55271995e-01 1.10543990e-01 9.08994518e-01] [5.55271995e-01 4.44728005e-01 9.08994518e-01] [8.88605328e-01 7.77210657e-01 9.10054823e-02] [2.22789343e-01 1.11394672e-01 9.10054823e-02] [8.88605328e-01 1.11394672e-01 9.10054823e-02] [1.11394672e-01 2.22789343e-01 5.91005482e-01] [7.77210657e-01 8.88605328e-01 5.91005482e-01] [1.11394672e-01 8.88605328e-01 5.91005482e-01] [7.77210657e-01 8.88605328e-01 9.08994518e-01] [1.11394672e-01 2.22789343e-01 9.08994518e-01] [1.11394672e-01 8.88605328e-01 9.08994518e-01] [2.22789343e-01 1.11394672e-01 4.08994518e-01] [8.88605328e-01 7.77210657e-01 4.08994518e-01] [8.88605328e-01 1.11394672e-01 4.08994518e-01] [3.33325026e-01 9.99991693e-01 9.10054823e-02] [8.30716160e-06 3.33333333e-01 9.10054823e-02] [6.66666667e-01 6.66674974e-01 9.10054823e-02] [6.66674974e-01 8.30716160e-06 5.91005482e-01] [9.99991693e-01 6.66666667e-01 5.91005482e-01] [3.33333333e-01 3.33325026e-01 5.91005482e-01] [9.99991693e-01 3.33325026e-01 9.08994518e-01] [3.33333333e-01 8.30716160e-06 9.08994518e-01] [6.66674974e-01 6.66666667e-01 9.08994518e-01] [8.30716160e-06 6.66674974e-01 4.08994518e-01] [6.66666667e-01 9.99991693e-01 4.08994518e-01] [3.33325026e-01 3.33333333e-01 4.08994518e-01] [6.66674974e-01 8.30716160e-06 9.08994518e-01] [9.99991693e-01 6.66666667e-01 9.08994518e-01] [3.33333333e-01 3.33325026e-01 9.08994518e-01] [3.33325026e-01 9.99991693e-01 4.08994518e-01] [8.30716160e-06 3.33333333e-01 4.08994518e-01] [6.66666667e-01 6.66674974e-01 4.08994518e-01] [8.30716160e-06 6.66674974e-01 9.10054823e-02] [6.66666667e-01 9.99991693e-01 9.10054823e-02] [3.33325026e-01 3.33333333e-01 9.10054823e-02] [9.99991693e-01 3.33325026e-01 5.91005482e-01] [3.33333333e-01 8.30716160e-06 5.91005482e-01] [6.66674974e-01 6.66666667e-01 5.91005482e-01]] cellpar = Cell([[11.477880306111622, -1.6756584212704517e-17, -3.24937384401433e-36], [-5.738940153055811, 9.940135926689774, 4.476268595040681e-37], [-1.480333005820433e-35, -1.6705724898252593e-35, 14.488382178705187]]) forces = [[-2.13911406e-28 1.09125936e-28 4.41384030e-10] [ 1.32798615e-28 -6.27310770e-29 4.41384030e-10] [ 1.59961969e-28 -1.09779385e-28 -4.41384030e-10] [-1.05635262e-28 9.93242053e-29 -4.41384030e-10] [ 3.39541914e-29 1.43758718e-29 8.19401500e-10] [-3.31996538e-29 1.56827693e-29 8.19401500e-10] [-2.71633531e-29 2.61379488e-29 -8.19401500e-10] [ 2.23531760e-29 -2.82616571e-29 -8.19401500e-10] [-5.73236366e-25 -2.54103912e-09 3.00896858e-46] [ 2.20060443e-09 1.27051956e-09 -7.73436847e-46] [-2.20060443e-09 1.27051956e-09 4.72539988e-46] [ 6.97449608e-26 2.54103912e-09 -3.00896858e-46] [-2.20060443e-09 -1.27051956e-09 7.73436847e-46] [ 2.20060443e-09 -1.27051956e-09 -4.72539988e-46] [-6.36309443e-27 1.78714319e-09 -2.11624357e-46] [-1.54771140e-09 -8.93571596e-10 5.43967380e-46] [ 1.54771140e-09 -8.93571596e-10 -3.32343023e-46] [ 1.54711220e-25 -1.78714319e-09 2.11624357e-46] [ 1.54771140e-09 8.93571596e-10 -5.43967380e-46] [-1.54771140e-09 8.93571596e-10 3.32343023e-46] [ 4.52693909e-26 9.15334498e-10 3.78740042e-10] [-7.92702928e-10 -4.57667249e-10 3.78740042e-10] [ 7.92702928e-10 -4.57667249e-10 3.78740042e-10] [ 2.89046721e-26 -9.15334498e-10 3.78740042e-10] [ 7.92702928e-10 4.57667249e-10 3.78740042e-10] [-7.92702928e-10 4.57667249e-10 3.78740042e-10] [ 7.92702928e-10 4.57667249e-10 -3.78740042e-10] [ 1.32302249e-25 -9.15334498e-10 -3.78740042e-10] [-7.92702928e-10 4.57667249e-10 -3.78740042e-10] [-7.92702928e-10 -4.57667249e-10 -3.78740042e-10] [-2.89046721e-26 9.15334498e-10 -3.78740042e-10] [ 7.92702928e-10 -4.57667249e-10 -3.78740042e-10] [-4.82327233e-25 3.29362095e-09 -3.26773261e-12] [-2.85235941e-09 -1.64681047e-09 -3.26773261e-12] [ 2.85235941e-09 -1.64681047e-09 -3.26773261e-12] [ 1.01281159e-24 -3.29362095e-09 -3.26773261e-12] [ 2.85235941e-09 1.64681047e-09 -3.26773261e-12] [-2.85235941e-09 1.64681047e-09 -3.26773261e-12] [ 2.85235941e-09 1.64681047e-09 3.26773261e-12] [ 5.99221287e-25 -3.29362095e-09 3.26773261e-12] [-2.85235941e-09 1.64681047e-09 3.26773261e-12] [-2.85235941e-09 -1.64681047e-09 3.26773261e-12] [-5.99221287e-25 3.29362095e-09 3.26773261e-12] [ 2.85235941e-09 -1.64681047e-09 3.26773261e-12] [-3.42579435e-12 -2.76965454e-10 2.23947668e-11] [ 2.41572016e-10 1.35515902e-10 2.23947668e-11] [-2.38146222e-10 1.41449552e-10 2.23947668e-11] [ 3.42579435e-12 2.76965454e-10 2.23947668e-11] [-2.41572016e-10 -1.35515902e-10 2.23947668e-11] [ 2.38146222e-10 -1.41449552e-10 2.23947668e-11] [-2.38146222e-10 -1.41449552e-10 -2.23947668e-11] [-3.42579435e-12 2.76965454e-10 -2.23947668e-11] [ 2.41572016e-10 -1.35515902e-10 -2.23947668e-11] [ 2.38146222e-10 1.41449552e-10 -2.23947668e-11] [ 3.42579435e-12 -2.76965454e-10 -2.23947668e-11] [-2.41572016e-10 1.35515902e-10 -2.23947668e-11] [ 3.42579435e-12 2.76965454e-10 -2.23947668e-11] [-2.41572016e-10 -1.35515902e-10 -2.23947668e-11] [ 2.38146222e-10 -1.41449552e-10 -2.23947668e-11] [-3.42579435e-12 -2.76965454e-10 -2.23947668e-11] [ 2.41572016e-10 1.35515902e-10 -2.23947668e-11] [-2.38146222e-10 1.41449552e-10 -2.23947668e-11] [ 2.38146222e-10 1.41449552e-10 2.23947668e-11] [ 3.42579435e-12 -2.76965454e-10 2.23947668e-11] [-2.41572016e-10 1.35515902e-10 2.23947668e-11] [-2.38146222e-10 -1.41449552e-10 2.23947668e-11] [-3.42579435e-12 2.76965454e-10 2.23947668e-11] [ 2.41572016e-10 -1.35515902e-10 2.23947668e-11]] stress = [-6.62969531e-12 -6.62969531e-12 1.58500119e-21 -1.70047028e-42 -6.77381136e-48 -1.68164659e-27] energy per atom = -2.9138019158251884 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0