element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 15:43:00 -89.512659 13.487427 BFGS: 1 15:43:01 -98.085200 14.245102 BFGS: 2 15:43:01 -104.727888 14.104478 BFGS: 3 15:43:01 -110.689176 13.593857 BFGS: 4 15:43:01 -116.536216 12.931862 BFGS: 5 15:43:01 -122.554833 12.458545 BFGS: 6 15:43:02 -128.726691 11.384142 BFGS: 7 15:43:02 -134.886458 9.629002 BFGS: 8 15:43:02 -140.743452 8.454276 BFGS: 9 15:43:03 -146.013317 7.044168 BFGS: 10 15:43:03 -151.077997 5.634999 BFGS: 11 15:43:04 -155.088562 3.357040 BFGS: 12 15:43:05 -157.084061 3.363051 BFGS: 13 15:43:06 -157.697074 1.613003 BFGS: 14 15:43:07 -157.938116 1.639596 BFGS: 15 15:43:08 -158.078347 1.656065 BFGS: 16 15:43:09 -158.335845 1.685666 BFGS: 17 15:43:10 -158.573009 1.676835 BFGS: 18 15:43:11 -158.799659 1.664677 BFGS: 19 15:43:11 -159.017528 1.647585 BFGS: 20 15:43:12 -159.228798 1.629096 BFGS: 21 15:43:12 -159.434945 1.609189 BFGS: 22 15:43:13 -159.646974 1.592425 BFGS: 23 15:43:13 -159.920839 1.551305 BFGS: 24 15:43:14 -160.391493 1.504787 BFGS: 25 15:43:15 -161.439940 2.334700 BFGS: 26 15:43:15 -162.812448 1.720131 BFGS: 27 15:43:15 -163.091725 1.527600 BFGS: 28 15:43:16 -163.330449 1.378224 BFGS: 29 15:43:16 -163.498521 1.444488 BFGS: 30 15:43:17 -163.641887 1.434074 BFGS: 31 15:43:17 -163.776296 1.419866 BFGS: 32 15:43:18 -163.905778 1.403324 BFGS: 33 15:43:19 -164.032222 1.377554 BFGS: 34 15:43:19 -164.155015 1.344885 BFGS: 35 15:43:20 -164.276933 1.326001 BFGS: 36 15:43:20 -164.398273 1.300169 BFGS: 37 15:43:21 -164.519605 1.278709 BFGS: 38 15:43:21 -164.641121 1.251902 BFGS: 39 15:43:22 -164.762819 1.226657 BFGS: 40 15:43:22 -164.884724 1.198496 BFGS: 41 15:43:22 -165.006763 1.170863 BFGS: 42 15:43:23 -165.128917 1.141554 BFGS: 43 15:43:24 -165.251117 1.141497 BFGS: 44 15:43:24 -165.373332 1.165041 BFGS: 45 15:43:25 -165.495505 1.186822 BFGS: 46 15:43:26 -165.617601 1.205809 BFGS: 47 15:43:26 -165.739575 1.223107 BFGS: 48 15:43:27 -165.861394 1.238139 BFGS: 49 15:43:27 -165.983017 1.251591 BFGS: 50 15:43:28 -166.104414 1.263124 BFGS: 51 15:43:28 -166.225548 1.273189 BFGS: 52 15:43:29 -166.346392 1.281576 BFGS: 53 15:43:29 -166.466913 1.288597 BFGS: 54 15:43:30 -166.587084 1.294116 BFGS: 55 15:43:30 -166.706814 1.268916 BFGS: 56 15:43:31 -166.825376 1.218344 BFGS: 57 15:43:31 -166.942329 1.182949 BFGS: 58 15:43:32 -167.057678 1.151957 BFGS: 59 15:43:32 -167.171507 1.124902 BFGS: 60 15:43:33 -167.283792 1.098348 BFGS: 61 15:43:33 -167.393918 1.072727 BFGS: 62 15:43:34 -167.498882 1.014794 BFGS: 63 15:43:35 -167.599392 0.937227 BFGS: 64 15:43:35 -167.695382 0.867318 BFGS: 65 15:43:36 -167.787038 0.793912 BFGS: 66 15:43:36 -167.874365 0.723852 BFGS: 67 15:43:37 -167.957515 0.654187 BFGS: 68 15:43:38 -168.036486 0.584747 BFGS: 69 15:43:38 -168.111369 0.516587 BFGS: 70 15:43:39 -168.182208 0.446243 BFGS: 71 15:43:40 -168.249124 0.394609 BFGS: 72 15:43:40 -168.312302 0.365742 BFGS: 73 15:43:41 -168.372037 0.445398 BFGS: 74 15:43:41 -168.428865 0.531962 BFGS: 75 15:43:42 -168.483561 0.615392 BFGS: 76 15:43:42 -168.537590 0.703046 BFGS: 77 15:43:42 -168.593158 0.781767 BFGS: 78 15:43:42 -168.654991 0.869755 BFGS: 79 15:43:43 -168.722539 0.917281 BFGS: 80 15:43:43 -168.806372 0.954909 BFGS: 81 15:43:43 -168.915896 0.870390 BFGS: 82 15:43:43 -169.008921 0.759395 BFGS: 83 15:43:44 -169.080744 0.660565 BFGS: 84 15:43:44 -169.143854 0.582239 BFGS: 85 15:43:44 -169.202163 0.523037 BFGS: 86 15:43:44 -169.251357 0.469591 BFGS: 87 15:43:44 -169.293328 0.430725 BFGS: 88 15:43:45 -169.325711 0.389089 BFGS: 89 15:43:45 -169.351605 0.361756 BFGS: 90 15:43:45 -169.370784 0.325224 BFGS: 91 15:43:46 -169.387021 0.306443 BFGS: 92 15:43:46 -169.401214 0.273351 BFGS: 93 15:43:46 -169.416735 0.259473 BFGS: 94 15:43:47 -169.433754 0.234078 BFGS: 95 15:43:47 -169.453928 0.222241 BFGS: 96 15:43:48 -169.476550 0.207796 BFGS: 97 15:43:48 -169.502050 0.210862 BFGS: 98 15:43:48 -169.529216 0.210293 BFGS: 99 15:43:49 -169.557528 0.200262 BFGS: 100 15:43:49 -169.584793 0.191887 BFGS: 101 15:43:49 -169.608870 0.225639 BFGS: 102 15:43:50 -169.621789 0.240706 BFGS: 103 15:43:50 -169.641505 0.241647 BFGS: 104 15:43:50 -169.662193 0.191206 BFGS: 105 15:43:51 -169.680754 0.223554 BFGS: 106 15:43:51 -169.695962 0.188174 BFGS: 107 15:43:51 -169.706121 0.208354 BFGS: 108 15:43:51 -169.715274 0.207070 BFGS: 109 15:43:51 -169.724121 0.215757 BFGS: 110 15:43:52 -169.732896 0.227434 BFGS: 111 15:43:52 -169.741730 0.236836 BFGS: 112 15:43:52 -169.750680 0.243575 BFGS: 113 15:43:53 -169.759769 0.248278 BFGS: 114 15:43:53 -169.768988 0.250672 BFGS: 115 15:43:54 -169.778305 0.251013 BFGS: 116 15:43:54 -169.787674 0.249069 BFGS: 117 15:43:54 -169.797044 0.244887 BFGS: 118 15:43:55 -169.806386 0.238220 BFGS: 119 15:43:55 -169.815727 0.229000 BFGS: 120 15:43:55 -169.825220 0.217016 BFGS: 121 15:43:55 -169.835214 0.237627 BFGS: 122 15:43:56 -169.846257 0.278164 BFGS: 123 15:43:56 -169.858719 0.310784 BFGS: 124 15:43:56 -169.872332 0.332831 BFGS: 125 15:43:56 -169.887279 0.346166 BFGS: 126 15:43:57 -169.903460 0.353009 BFGS: 127 15:43:57 -169.920680 0.355212 BFGS: 128 15:43:57 -169.938735 0.373044 BFGS: 129 15:43:57 -169.957440 0.394544 BFGS: 130 15:43:57 -169.976494 0.411642 BFGS: 131 15:43:57 -169.995438 0.424688 BFGS: 132 15:43:57 -170.014203 0.434308 BFGS: 133 15:43:57 -170.032740 0.441027 BFGS: 134 15:43:57 -170.051011 0.445280 BFGS: 135 15:43:57 -170.068988 0.447437 BFGS: 136 15:43:57 -170.086645 0.447808 BFGS: 137 15:43:59 -170.103964 0.446660 BFGS: 138 15:43:59 -170.120928 0.444216 BFGS: 139 15:43:59 -170.137526 0.440671 BFGS: 140 15:43:59 -170.153746 0.436188 BFGS: 141 15:44:00 -170.169580 0.430910 BFGS: 142 15:44:00 -170.185022 0.424955 BFGS: 143 15:44:00 -170.200068 0.418427 BFGS: 144 15:44:00 -170.214714 0.411411 BFGS: 145 15:44:01 -170.228959 0.403983 BFGS: 146 15:44:01 -170.242801 0.396205 BFGS: 147 15:44:01 -170.256240 0.388130 BFGS: 148 15:44:01 -170.269278 0.379803 BFGS: 149 15:44:01 -170.281915 0.371262 BFGS: 150 15:44:02 -170.294153 0.362539 BFGS: 151 15:44:02 -170.305994 0.353662 BFGS: 152 15:44:02 -170.317442 0.344655 BFGS: 153 15:44:02 -170.328497 0.335537 BFGS: 154 15:44:02 -170.339165 0.326325 BFGS: 155 15:44:03 -170.349448 0.317034 BFGS: 156 15:44:03 -170.359350 0.307678 BFGS: 157 15:44:03 -170.368874 0.298268 BFGS: 158 15:44:03 -170.378026 0.288813 BFGS: 159 15:44:03 -170.386808 0.279326 BFGS: 160 15:44:03 -170.395226 0.269811 BFGS: 161 15:44:03 -170.403284 0.260281 BFGS: 162 15:44:04 -170.410987 0.250738 BFGS: 163 15:44:04 -170.418340 0.241199 BFGS: 164 15:44:04 -170.425350 0.231661 BFGS: 165 15:44:04 -170.432021 0.222146 BFGS: 166 15:44:04 -170.438360 0.212645 BFGS: 167 15:44:04 -170.444374 0.203195 BFGS: 168 15:44:04 -170.450069 0.193766 BFGS: 169 15:44:04 -170.455453 0.184433 BFGS: 170 15:44:04 -170.460534 0.175110 BFGS: 171 15:44:05 -170.465322 0.165975 BFGS: 172 15:44:05 -170.469824 0.156782 BFGS: 173 15:44:05 -170.474052 0.147998 BFGS: 174 15:44:05 -170.478015 0.138883 BFGS: 175 15:44:05 -170.481730 0.130820 BFGS: 176 15:44:05 -170.485202 0.121418 BFGS: 177 15:44:06 -170.488457 0.115204 BFGS: 178 15:44:06 -170.491492 0.103899 BFGS: 179 15:44:06 -170.494350 0.103069 BFGS: 180 15:44:06 -170.496999 0.091668 BFGS: 181 15:44:06 -170.499515 0.090866 BFGS: 182 15:44:07 -170.501870 0.094041 BFGS: 183 15:44:07 -170.504129 0.092459 BFGS: 184 15:44:07 -170.506305 0.098434 BFGS: 185 15:44:07 -170.508432 0.100220 BFGS: 186 15:44:08 -170.510534 0.103816 BFGS: 187 15:44:08 -170.512632 0.106152 BFGS: 188 15:44:08 -170.514752 0.108837 BFGS: 189 15:44:08 -170.516909 0.111222 BFGS: 190 15:44:08 -170.519126 0.113709 BFGS: 191 15:44:09 -170.521400 0.122648 BFGS: 192 15:44:09 -170.524003 0.142355 BFGS: 193 15:44:09 -170.527149 0.171022 BFGS: 194 15:44:09 -170.531292 0.200316 BFGS: 195 15:44:09 -170.536843 0.246653 BFGS: 196 15:44:09 -170.544876 0.294860 BFGS: 197 15:44:09 -170.556758 0.403431 BFGS: 198 15:44:10 -170.566877 0.673910 BFGS: 199 15:44:10 -170.594098 0.833671 BFGS: 200 15:44:10 -170.670278 0.889254 BFGS: 201 15:44:10 -170.809601 0.958299 BFGS: 202 15:44:10 -170.933072 0.698332 BFGS: 203 15:44:10 -171.006057 0.738423 BFGS: 204 15:44:10 -171.067701 0.289545 BFGS: 205 15:44:10 -171.107351 0.256041 BFGS: 206 15:44:10 -171.128644 0.247007 BFGS: 207 15:44:10 -171.134852 0.192319 BFGS: 208 15:44:10 -171.137121 0.123087 BFGS: 209 15:44:10 -171.139383 0.122601 BFGS: 210 15:44:10 -171.149147 0.181317 BFGS: 211 15:44:10 -171.159286 0.298753 BFGS: 212 15:44:11 -171.238053 0.523621 BFGS: 213 15:44:11 -171.572162 1.431905 BFGS: 214 15:44:11 -171.929140 2.453495 BFGS: 215 15:44:11 -172.139675 2.346026 BFGS: 216 15:44:11 -172.242018 1.327985 BFGS: 217 15:44:11 -172.314936 0.650369 BFGS: 218 15:44:11 -172.331608 0.448801 BFGS: 219 15:44:12 -172.348041 0.228628 BFGS: 220 15:44:12 -172.362783 0.201541 BFGS: 221 15:44:12 -172.374071 0.183094 BFGS: 222 15:44:12 -172.383526 0.165737 BFGS: 223 15:44:12 -172.392118 0.194501 BFGS: 224 15:44:12 -172.400872 0.241179 BFGS: 225 15:44:13 -172.409416 0.234838 BFGS: 226 15:44:13 -172.417680 0.245496 BFGS: 227 15:44:13 -172.424977 0.283463 BFGS: 228 15:44:13 -172.434362 0.291680 BFGS: 229 15:44:13 -172.443400 0.273034 BFGS: 230 15:44:14 -172.451933 0.244851 BFGS: 231 15:44:14 -172.459785 0.214119 BFGS: 232 15:44:14 -172.466808 0.183310 BFGS: 233 15:44:14 -172.472870 0.155448 BFGS: 234 15:44:14 -172.477908 0.169161 BFGS: 235 15:44:14 -172.481981 0.181051 BFGS: 236 15:44:14 -172.485333 0.191104 BFGS: 237 15:44:14 -172.488407 0.222918 BFGS: 238 15:44:14 -172.491697 0.282999 BFGS: 239 15:44:15 -172.495504 0.332832 BFGS: 240 15:44:15 -172.499898 0.372950 BFGS: 241 15:44:15 -172.504833 0.404905 BFGS: 242 15:44:15 -172.510227 0.430237 BFGS: 243 15:44:15 -172.516001 0.450192 BFGS: 244 15:44:15 -172.522087 0.465721 BFGS: 245 15:44:15 -172.528427 0.477539 BFGS: 246 15:44:15 -172.534971 0.486191 BFGS: 247 15:44:16 -172.541679 0.492097 BFGS: 248 15:44:16 -172.548515 0.495589 BFGS: 249 15:44:16 -172.555447 0.496933 BFGS: 250 15:44:16 -172.562446 0.496346 BFGS: 251 15:44:16 -172.569487 0.494009 BFGS: 252 15:44:16 -172.576546 0.490075 BFGS: 253 15:44:16 -172.583598 0.484675 BFGS: 254 15:44:16 -172.590624 0.477922 BFGS: 255 15:44:16 -172.597601 0.469916 BFGS: 256 15:44:17 -172.604510 0.460747 BFGS: 257 15:44:17 -172.611332 0.450492 BFGS: 258 15:44:17 -172.618048 0.439226 BFGS: 259 15:44:17 -172.624640 0.427012 BFGS: 260 15:44:17 -172.631091 0.413911 BFGS: 261 15:44:17 -172.637383 0.399980 BFGS: 262 15:44:17 -172.643501 0.385269 BFGS: 263 15:44:17 -172.649428 0.369827 BFGS: 264 15:44:18 -172.655150 0.353699 BFGS: 265 15:44:18 -172.660651 0.336929 BFGS: 266 15:44:18 -172.665917 0.319556 BFGS: 267 15:44:18 -172.670934 0.301618 BFGS: 268 15:44:18 -172.675691 0.283152 BFGS: 269 15:44:18 -172.680174 0.264191 BFGS: 270 15:44:18 -172.684373 0.244769 BFGS: 271 15:44:18 -172.688275 0.224916 BFGS: 272 15:44:18 -172.691872 0.204661 BFGS: 273 15:44:19 -172.695154 0.184033 BFGS: 274 15:44:19 -172.698112 0.163058 BFGS: 275 15:44:19 -172.700739 0.141765 BFGS: 276 15:44:19 -172.703029 0.120179 BFGS: 277 15:44:19 -172.704977 0.098333 BFGS: 278 15:44:19 -172.706580 0.076267 BFGS: 279 15:44:19 -172.707837 0.054052 BFGS: 280 15:44:19 -172.708755 0.044423 BFGS: 281 15:44:20 -172.709350 0.044257 BFGS: 282 15:44:20 -172.709667 0.045070 BFGS: 283 15:44:20 -172.709823 0.046175 BFGS: 284 15:44:20 -172.710148 0.057388 BFGS: 285 15:44:20 -172.710347 0.068555 BFGS: 286 15:44:20 -172.710663 0.085444 BFGS: 287 15:44:20 -172.710830 0.081921 BFGS: 288 15:44:20 -172.710964 0.070255 BFGS: 289 15:44:20 -172.711045 0.062825 BFGS: 290 15:44:21 -172.711151 0.056151 BFGS: 291 15:44:21 -172.711227 0.058736 BFGS: 292 15:44:21 -172.711271 0.065622 BFGS: 293 15:44:21 -172.711293 0.073704 BFGS: 294 15:44:21 -172.711308 0.080703 BFGS: 295 15:44:21 -172.711316 0.085408 BFGS: 296 15:44:21 -172.711323 0.088621 BFGS: 297 15:44:21 -172.711326 0.089401 BFGS: 298 15:44:21 -172.711330 0.088536 BFGS: 299 15:44:22 -172.711331 0.087307 BFGS: 300 15:44:22 -172.711333 0.086005 BFGS: 301 15:44:22 -172.711333 0.085575 BFGS: 302 15:44:22 -172.711333 0.085494 BFGS: 303 15:44:22 -172.711334 0.085723 BFGS: 304 15:44:22 -172.711334 0.086123 BFGS: 305 15:44:22 -172.711334 0.086250 BFGS: 306 15:44:22 -172.711334 0.086526 BFGS: 307 15:44:22 -172.711334 0.086598 BFGS: 308 15:44:23 -172.711334 0.086802 BFGS: 309 15:44:23 -172.711334 0.087010 BFGS: 310 15:44:23 -172.711334 0.087326 BFGS: 311 15:44:23 -172.711335 0.087756 BFGS: 312 15:44:23 -172.711338 0.088385 BFGS: 313 15:44:23 -172.711345 0.089303 BFGS: 314 15:44:23 -172.711363 0.090668 BFGS: 315 15:44:23 -172.711411 0.092687 BFGS: 316 15:44:23 -172.711536 0.095640 BFGS: 317 15:44:24 -172.711858 0.099770 BFGS: 318 15:44:24 -172.712674 0.104957 BFGS: 319 15:44:24 -172.714642 0.136858 BFGS: 320 15:44:24 -172.718828 0.186155 BFGS: 321 15:44:24 -172.725390 0.200161 BFGS: 322 15:44:24 -172.729280 0.169954 BFGS: 323 15:44:24 -172.732247 0.121912 BFGS: 324 15:44:24 -172.734143 0.062418 BFGS: 325 15:44:24 -172.734715 0.005277 BFGS: 326 15:44:25 -172.734721 0.002509 BFGS: 327 15:44:25 -172.734722 0.000451 BFGS: 328 15:44:25 -172.734722 0.000123 BFGS: 329 15:44:25 -172.734722 0.000024 BFGS: 330 15:44:25 -172.734722 0.000008 BFGS: 331 15:44:25 -172.734722 0.000002 BFGS: 332 15:44:25 -172.734722 0.000000 BFGS: 333 15:44:25 -172.734722 0.000000 BFGS: 334 15:44:25 -172.734722 0.000000 BFGS: 335 15:44:26 -172.734722 0.000000 Minimization converged after 335 steps. Maximum force component: 8.572649522256036e-09 eV/Angstrom Maximum stress component: 7.771610404460441e-11 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'] basis = [[0.33333333 0.66666667 0.41405971] [0.66666666 0.33333334 0.58594029] [0.33333333 0.66666667 0.61547494] [0.66666666 0.33333334 0.38452506] [0.11748344 0.88251656 0.48507744] [0.11748344 0.23496689 0.48507744] [0.76503311 0.88251656 0.48507744] [0.88251655 0.11748345 0.51492256] [0.23496689 0.11748345 0.51492256] [0.88251655 0.76503311 0.51492256] [0.21545464 0.78454536 0.64066181] [0.21545464 0.43090929 0.64066181] [0.56909071 0.78454536 0.64066181] [0.78454535 0.21545465 0.35933819] [0.43090928 0.21545465 0.35933819] [0.78454535 0.56909072 0.35933819] [0.2133809 0.7866191 0.39885501] [0.2133809 0.4267618 0.39885501] [0.5732382 0.7866191 0.39885501] [0.7866191 0.2133809 0.60114499] [0.42676179 0.2133809 0.60114499] [0.7866191 0.57323821 0.60114499] [0.66322807 0.98680158 0.31801527] [0.01319842 0.6764265 0.31801527] [0.3235735 0.33677193 0.31801527] [0.98680158 0.66322808 0.68198473] [0.67642649 0.01319842 0.68198473] [0.33677192 0.32357351 0.68198473] [0.33677192 0.01319842 0.68198473] [0.98680158 0.32357351 0.68198473] [0.67642649 0.66322808 0.68198473] [0.01319842 0.33677193 0.31801527] [0.3235735 0.98680158 0.31801527] [0.66322807 0.6764265 0.31801527] [0.67471599 0.73315503 0.18387209] [0.26684497 0.94156097 0.18387209] [0.05843903 0.32528401 0.18387209] [0.73315502 0.674716 0.81612791] [0.94156097 0.26684498 0.81612791] [0.325284 0.05843903 0.81612791] [0.325284 0.26684498 0.81612791] [0.73315502 0.05843903 0.81612791] [0.94156097 0.674716 0.81612791] [0.26684497 0.32528401 0.18387209] [0.05843903 0.73315503 0.18387209] [0.67471599 0.94156097 0.18387209] [0.61143495 0.01117266 0.06926566] [0.98882734 0.6002623 0.06926566] [0.3997377 0.38856505 0.06926566] [0.01117265 0.61143496 0.93073434] [0.60026229 0.98882735 0.93073434] [0.38856504 0.39973771 0.93073434] [0.38856504 0.98882735 0.93073434] [0.01117265 0.39973771 0.93073434] [0.60026229 0.61143496 0.93073434] [0.98882734 0.38856505 0.06926566] [0.3997377 0.01117266 0.06926566] [0.61143495 0.6002623 0.06926566]] cellpar = Cell([[10.655925385639806, 1.8546875038218082e-17, 5.58292574414481e-37], [-5.327962692819903, 9.228302084795562, -3.5358603163204655e-36], [-7.444741699782674e-36, 1.0587184415132281e-35, 16.013156262019915]]) forces = [[-2.10151074e-30 1.21330779e-30 -2.85570612e-09] [ 2.10151074e-30 1.89172319e-45 2.85570612e-09] [ 1.12080573e-29 -9.70646232e-30 8.09909459e-10] [-2.80201432e-29 9.70646232e-30 -8.09909459e-10] [-6.20966766e-09 3.58515329e-09 1.59836056e-09] [-7.76044881e-25 -7.17030659e-09 1.59836056e-09] [ 6.20966766e-09 3.58515329e-09 1.59836056e-09] [ 6.20966766e-09 -3.58515329e-09 -1.59836056e-09] [-6.20966766e-09 -3.58515329e-09 -1.59836056e-09] [ 2.25146450e-25 7.17030659e-09 -1.59836056e-09] [-4.62087163e-09 2.66786148e-09 1.33377146e-09] [-7.23565755e-26 -5.33572296e-09 1.33377146e-09] [ 4.62087163e-09 2.66786148e-09 1.33377146e-09] [ 4.62087163e-09 -2.66786148e-09 -1.33377146e-09] [-4.62087163e-09 -2.66786148e-09 -1.33377146e-09] [ 7.23565755e-26 5.33572296e-09 -1.33377146e-09] [ 7.42413226e-09 -4.28632476e-09 4.06361049e-10] [-4.11419520e-25 8.57264952e-09 4.06361049e-10] [-7.42413226e-09 -4.28632476e-09 4.06361049e-10] [-7.42413226e-09 4.28632476e-09 -4.06361049e-10] [ 7.42413226e-09 4.28632476e-09 -4.06361049e-10] [ 1.51321638e-24 -8.57264952e-09 -4.06361049e-10] [-9.87830223e-11 4.98513983e-09 2.36865229e-09] [-4.26786623e-09 -2.57811852e-09 2.36865229e-09] [ 4.36664925e-09 -2.40702131e-09 2.36865229e-09] [ 4.36664925e-09 2.40702131e-09 -2.36865229e-09] [-9.87830223e-11 -4.98513983e-09 -2.36865229e-09] [-4.26786623e-09 2.57811852e-09 -2.36865229e-09] [ 9.87830223e-11 -4.98513983e-09 -2.36865229e-09] [ 4.26786623e-09 2.57811852e-09 -2.36865229e-09] [-4.36664925e-09 2.40702131e-09 -2.36865229e-09] [-4.36664925e-09 -2.40702131e-09 2.36865229e-09] [ 9.87830223e-11 4.98513983e-09 2.36865229e-09] [ 4.26786623e-09 -2.57811852e-09 2.36865229e-09] [-3.06567980e-09 5.29790405e-09 -2.18923250e-09] [-3.05527959e-09 -5.30390861e-09 -2.18923250e-09] [ 6.12095939e-09 6.00456672e-12 -2.18923250e-09] [ 6.12095939e-09 -6.00456672e-12 2.18923250e-09] [-3.06567980e-09 -5.29790405e-09 2.18923250e-09] [-3.05527959e-09 5.30390861e-09 2.18923250e-09] [ 3.06567980e-09 -5.29790405e-09 2.18923250e-09] [ 3.05527959e-09 5.30390861e-09 2.18923250e-09] [-6.12095939e-09 -6.00456672e-12 2.18923250e-09] [-6.12095939e-09 6.00456672e-12 -2.18923250e-09] [ 3.06567980e-09 5.29790405e-09 -2.18923250e-09] [ 3.05527959e-09 -5.30390861e-09 -2.18923250e-09] [ 8.08097482e-10 4.26169730e-11 -1.20964794e-10] [-4.40956122e-10 6.78524461e-10 -1.20964794e-10] [-3.67141360e-10 -7.21141434e-10 -1.20964794e-10] [-3.67141360e-10 7.21141434e-10 1.20964794e-10] [ 8.08097482e-10 -4.26169730e-11 1.20964794e-10] [-4.40956122e-10 -6.78524461e-10 1.20964794e-10] [-8.08097482e-10 -4.26169730e-11 1.20964794e-10] [ 4.40956122e-10 -6.78524461e-10 1.20964794e-10] [ 3.67141360e-10 7.21141434e-10 1.20964794e-10] [ 3.67141360e-10 -7.21141434e-10 -1.20964794e-10] [-8.08097482e-10 4.26169730e-11 -1.20964794e-10] [ 4.40956122e-10 6.78524461e-10 -1.20964794e-10]] stress = [ 7.77161040e-11 7.77161040e-11 -3.20107431e-11 1.06765684e-32 -3.98892418e-47 -1.74789197e-26] energy per atom = -2.9781848584911628 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0