element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_d3e_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.495835', '0.43159045', '0.020579551', '0.68021076', '0.53326218', '0.13879863', '0.97185949', '0.5430304'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.22942045 0. 0.25 ] [0.56978924 0. 0.25 ] [0.71673782 0. 0.25 ] [0.25423579 0.34153244 0.38456284]] spacegroup = 167 cell = [[18.4958, 0, 0], [-9.2479, 16.017832663316, 0], [0, 0, 7.9826]] ========================================= Step Time Energy fmax BFGS: 0 15:41:54 -125.633706 2.241751 BFGS: 1 15:41:55 -128.505325 1.721904 BFGS: 2 15:41:57 -131.682031 0.976897 BFGS: 3 15:41:58 -133.187605 0.875408 BFGS: 4 15:41:59 -133.766063 0.878994 BFGS: 5 15:41:59 -134.782679 0.616176 BFGS: 6 15:42:00 -135.097096 0.657647 BFGS: 7 15:42:01 -135.389057 0.673247 BFGS: 8 15:42:02 -135.624551 0.709340 BFGS: 9 15:42:05 -135.885226 0.758960 BFGS: 10 15:42:06 -136.090716 0.804373 BFGS: 11 15:42:07 -136.232195 0.841220 BFGS: 12 15:42:08 -136.316074 0.865626 BFGS: 13 15:42:09 -136.375106 0.875845 BFGS: 14 15:42:10 -136.435403 0.876846 BFGS: 15 15:42:12 -136.501408 0.873906 BFGS: 16 15:42:14 -136.571907 0.869389 BFGS: 17 15:42:15 -136.645402 0.864302 BFGS: 18 15:42:17 -136.720736 0.859112 BFGS: 19 15:42:18 -136.797056 0.854042 BFGS: 20 15:42:20 -136.873727 0.849198 BFGS: 21 15:42:21 -136.950280 0.844619 BFGS: 22 15:42:23 -137.026362 0.840310 BFGS: 23 15:42:24 -137.101716 0.836253 BFGS: 24 15:42:26 -137.176153 0.832425 BFGS: 25 15:42:27 -137.249539 0.828795 BFGS: 26 15:42:28 -137.321783 0.825333 BFGS: 27 15:42:30 -137.392829 0.822011 BFGS: 28 15:42:32 -137.462629 0.818631 BFGS: 29 15:42:33 -137.531188 0.815285 BFGS: 30 15:42:35 -137.598483 0.812000 BFGS: 31 15:42:36 -137.664520 0.808767 BFGS: 32 15:42:37 -137.729320 0.805573 BFGS: 33 15:42:39 -137.792911 0.802407 BFGS: 34 15:42:40 -137.855325 0.799259 BFGS: 35 15:42:42 -137.916597 0.796122 BFGS: 36 15:42:43 -137.976763 0.792990 BFGS: 37 15:42:44 -138.035860 0.789858 BFGS: 38 15:42:46 -138.093925 0.786722 BFGS: 39 15:42:47 -138.150995 0.783580 BFGS: 40 15:42:48 -138.207104 0.780430 BFGS: 41 15:42:49 -138.262287 0.777270 BFGS: 42 15:42:50 -138.316576 0.774100 BFGS: 43 15:42:50 -138.370002 0.770919 BFGS: 44 15:42:51 -138.422595 0.767727 BFGS: 45 15:42:51 -138.474383 0.764526 BFGS: 46 15:42:52 -138.525393 0.761314 BFGS: 47 15:42:52 -138.575650 0.758093 BFGS: 48 15:42:53 -138.625178 0.754865 BFGS: 49 15:42:53 -138.674000 0.751629 BFGS: 50 15:42:54 -138.722137 0.748387 BFGS: 51 15:42:54 -138.769609 0.745141 BFGS: 52 15:42:54 -138.816436 0.741890 BFGS: 53 15:42:55 -138.862636 0.738638 BFGS: 54 15:42:55 -138.908225 0.735384 BFGS: 55 15:42:56 -138.953222 0.732131 BFGS: 56 15:42:58 -138.997641 0.728879 BFGS: 57 15:42:59 -139.041498 0.725629 BFGS: 58 15:43:01 -139.084807 0.722383 BFGS: 59 15:43:02 -139.127582 0.719142 BFGS: 60 15:43:04 -139.169837 0.715914 BFGS: 61 15:43:06 -139.211585 0.712751 BFGS: 62 15:43:07 -139.252838 0.709596 BFGS: 63 15:43:09 -139.293609 0.706451 BFGS: 64 15:43:10 -139.333910 0.703315 BFGS: 65 15:43:12 -139.373754 0.700220 BFGS: 66 15:43:13 -139.413152 0.697181 BFGS: 67 15:43:14 -139.452114 0.694154 BFGS: 68 15:43:16 -139.490653 0.691141 BFGS: 69 15:43:17 -139.528780 0.688141 BFGS: 70 15:43:19 -139.566505 0.685156 BFGS: 71 15:43:20 -139.603839 0.682186 BFGS: 72 15:43:22 -139.640792 0.679231 BFGS: 73 15:43:22 -139.677373 0.676291 BFGS: 74 15:43:23 -139.713593 0.673369 BFGS: 75 15:43:23 -139.749460 0.670463 BFGS: 76 15:43:24 -139.784984 0.667574 BFGS: 77 15:43:24 -139.820175 0.664702 BFGS: 78 15:43:24 -139.855040 0.661848 BFGS: 79 15:43:25 -139.889590 0.659013 BFGS: 80 15:43:25 -139.923832 0.656195 BFGS: 81 15:43:26 -139.957776 0.653396 BFGS: 82 15:43:27 -139.991429 0.650616 BFGS: 83 15:43:27 -140.024800 0.647854 BFGS: 84 15:43:29 -140.057897 0.645111 BFGS: 85 15:43:29 -140.090727 0.642387 BFGS: 86 15:43:30 -140.123299 0.639681 BFGS: 87 15:43:32 -140.155621 0.636995 BFGS: 88 15:43:33 -140.187699 0.634328 BFGS: 89 15:43:34 -140.219541 0.631679 BFGS: 90 15:43:35 -140.251154 0.629049 BFGS: 91 15:43:37 -140.282545 0.626438 BFGS: 92 15:43:38 -140.313721 0.623846 BFGS: 93 15:43:39 -140.344689 0.621272 BFGS: 94 15:43:40 -140.375455 0.618717 BFGS: 95 15:43:42 -140.406026 0.616179 BFGS: 96 15:43:43 -140.436407 0.613660 BFGS: 97 15:43:44 -140.466605 0.611159 BFGS: 98 15:43:45 -140.496626 0.608676 BFGS: 99 15:43:47 -140.526475 0.606210 BFGS: 100 15:43:48 -140.556158 0.603761 BFGS: 101 15:43:49 -140.585681 0.601330 BFGS: 102 15:43:52 -140.615048 0.598915 BFGS: 103 15:43:52 -140.644264 0.596517 BFGS: 104 15:43:54 -140.673335 0.594136 BFGS: 105 15:43:55 -140.702265 0.591770 BFGS: 106 15:43:56 -140.731059 0.589421 BFGS: 107 15:43:57 -140.759722 0.587113 BFGS: 108 15:43:57 -140.788254 0.584828 BFGS: 109 15:43:58 -140.816663 0.582557 BFGS: 110 15:43:59 -140.844955 0.580303 BFGS: 111 15:44:00 -140.873134 0.578064 BFGS: 112 15:44:02 -140.901203 0.575840 BFGS: 113 15:44:03 -140.929167 0.573631 BFGS: 114 15:44:04 -140.957028 0.571437 BFGS: 115 15:44:06 -140.984789 0.569256 BFGS: 116 15:44:07 -141.012455 0.567089 BFGS: 117 15:44:08 -141.040028 0.564936 BFGS: 118 15:44:09 -141.067511 0.562796 BFGS: 119 15:44:11 -141.094906 0.560668 BFGS: 120 15:44:13 -141.122218 0.558553 BFGS: 121 15:44:14 -141.149447 0.556450 BFGS: 122 15:44:15 -141.176596 0.554359 BFGS: 123 15:44:17 -141.203669 0.552280 BFGS: 124 15:44:18 -141.230666 0.550212 BFGS: 125 15:44:19 -141.257590 0.548154 BFGS: 126 15:44:20 -141.284441 0.546046 BFGS: 127 15:44:21 -141.311234 0.543915 BFGS: 128 15:44:22 -141.337968 0.541786 BFGS: 129 15:44:23 -141.364639 0.539661 BFGS: 130 15:44:25 -141.391250 0.537543 BFGS: 131 15:44:26 -141.417801 0.535431 BFGS: 132 15:44:28 -141.444297 0.533527 BFGS: 133 15:44:29 -141.470721 0.531811 BFGS: 134 15:44:30 -141.497080 0.530158 BFGS: 135 15:44:31 -141.523388 0.528527 BFGS: 136 15:44:32 -141.549645 0.526913 BFGS: 137 15:44:34 -141.575854 0.525312 BFGS: 138 15:44:35 -141.602014 0.523723 BFGS: 139 15:44:36 -141.628129 0.522142 BFGS: 140 15:44:38 -141.654198 0.520571 BFGS: 141 15:44:39 -141.680222 0.519007 BFGS: 142 15:44:40 -141.706202 0.517449 BFGS: 143 15:44:41 -141.732139 0.515898 BFGS: 144 15:44:41 -141.758033 0.514352 BFGS: 145 15:44:42 -141.783885 0.512810 BFGS: 146 15:44:43 -141.809693 0.511184 BFGS: 147 15:44:43 -141.835473 0.509553 BFGS: 148 15:44:44 -141.861213 0.507928 BFGS: 149 15:44:45 -141.886914 0.506306 BFGS: 150 15:44:46 -141.912574 0.504687 BFGS: 151 15:44:46 -141.938192 0.503071 BFGS: 152 15:44:47 -141.963769 0.501458 BFGS: 153 15:44:48 -141.989305 0.499846 BFGS: 154 15:44:48 -142.014798 0.498236 BFGS: 155 15:44:49 -142.040250 0.496627 BFGS: 156 15:44:50 -142.065658 0.495018 BFGS: 157 15:44:51 -142.091025 0.493411 BFGS: 158 15:44:52 -142.116348 0.491803 BFGS: 159 15:44:52 -142.141628 0.490196 BFGS: 160 15:44:54 -142.166864 0.488588 BFGS: 161 15:44:55 -142.192057 0.486979 BFGS: 162 15:44:56 -142.217206 0.485369 BFGS: 163 15:44:57 -142.242311 0.483758 BFGS: 164 15:44:58 -142.267371 0.482146 BFGS: 165 15:44:59 -142.292387 0.480531 BFGS: 166 15:45:00 -142.317358 0.478914 BFGS: 167 15:45:00 -142.342284 0.477295 BFGS: 168 15:45:01 -142.367164 0.475673 BFGS: 169 15:45:01 -142.391998 0.474048 BFGS: 170 15:45:01 -142.416786 0.472420 BFGS: 171 15:45:01 -142.441528 0.470789 BFGS: 172 15:45:01 -142.466222 0.469154 BFGS: 173 15:45:02 -142.490869 0.467514 BFGS: 174 15:45:02 -142.515469 0.465871 BFGS: 175 15:45:02 -142.540021 0.464223 BFGS: 176 15:45:02 -142.564524 0.462571 BFGS: 177 15:45:02 -142.588972 0.460788 BFGS: 178 15:45:03 -142.613405 0.458915 BFGS: 179 15:45:03 -142.637794 0.457019 BFGS: 180 15:45:03 -142.662133 0.455112 BFGS: 181 15:45:03 -142.686421 0.453196 BFGS: 182 15:45:03 -142.710656 0.451273 BFGS: 183 15:45:03 -142.734836 0.449343 BFGS: 184 15:45:04 -142.758962 0.447405 BFGS: 185 15:45:04 -142.783031 0.445461 BFGS: 186 15:45:04 -142.807042 0.443510 BFGS: 187 15:45:04 -142.830995 0.441552 BFGS: 188 15:45:04 -142.854889 0.439587 BFGS: 189 15:45:05 -142.878723 0.437616 BFGS: 190 15:45:05 -142.902496 0.435638 BFGS: 191 15:45:05 -142.926207 0.433652 BFGS: 192 15:45:05 -142.949856 0.431660 BFGS: 193 15:45:06 -142.973442 0.429660 BFGS: 194 15:45:06 -142.996964 0.427653 BFGS: 195 15:45:06 -143.020422 0.425638 BFGS: 196 15:45:07 -143.043815 0.423616 BFGS: 197 15:45:07 -143.067142 0.421585 BFGS: 198 15:45:07 -143.090403 0.419547 BFGS: 199 15:45:08 -143.113598 0.417501 BFGS: 200 15:45:08 -143.136725 0.415447 BFGS: 201 15:45:08 -143.159784 0.413384 BFGS: 202 15:45:09 -143.182774 0.411313 BFGS: 203 15:45:09 -143.205696 0.409234 BFGS: 204 15:45:09 -143.228548 0.407146 BFGS: 205 15:45:09 -143.251329 0.405049 BFGS: 206 15:45:10 -143.274040 0.402943 BFGS: 207 15:45:10 -143.296680 0.400829 BFGS: 208 15:45:10 -143.319248 0.398705 BFGS: 209 15:45:11 -143.341743 0.396572 BFGS: 210 15:45:12 -143.364165 0.394431 BFGS: 211 15:45:13 -143.386514 0.392280 BFGS: 212 15:45:14 -143.408789 0.390120 BFGS: 213 15:45:15 -143.430990 0.387951 BFGS: 214 15:45:16 -143.453115 0.385772 BFGS: 215 15:45:17 -143.475165 0.383584 BFGS: 216 15:45:18 -143.497139 0.381387 BFGS: 217 15:45:18 -143.519036 0.379180 BFGS: 218 15:45:19 -143.540856 0.376964 BFGS: 219 15:45:20 -143.562599 0.374738 BFGS: 220 15:45:20 -143.584263 0.372503 BFGS: 221 15:45:21 -143.605849 0.370258 BFGS: 222 15:45:22 -143.627355 0.368004 BFGS: 223 15:45:23 -143.648782 0.365741 BFGS: 224 15:45:24 -143.670129 0.363468 BFGS: 225 15:45:26 -143.691395 0.361186 BFGS: 226 15:45:27 -143.712580 0.358894 BFGS: 227 15:45:28 -143.733684 0.356594 BFGS: 228 15:45:30 -143.754705 0.354283 BFGS: 229 15:45:31 -143.775644 0.351964 BFGS: 230 15:45:33 -143.796499 0.349636 BFGS: 231 15:45:34 -143.817271 0.347298 BFGS: 232 15:45:35 -143.837960 0.344951 BFGS: 233 15:45:37 -143.858563 0.342596 BFGS: 234 15:45:37 -143.879082 0.340231 BFGS: 235 15:45:38 -143.899515 0.337858 BFGS: 236 15:45:39 -143.919862 0.335476 BFGS: 237 15:45:40 -143.940123 0.333085 BFGS: 238 15:45:40 -143.960285 0.330689 BFGS: 239 15:45:41 -143.980337 0.328287 BFGS: 240 15:45:42 -144.000293 0.325874 BFGS: 241 15:45:43 -144.020152 0.323452 BFGS: 242 15:45:43 -144.039916 0.321023 BFGS: 243 15:45:44 -144.059584 0.318586 BFGS: 244 15:45:45 -144.079156 0.316141 BFGS: 245 15:45:46 -144.098632 0.313690 BFGS: 246 15:45:47 -144.118011 0.311231 BFGS: 247 15:45:48 -144.137294 0.308764 BFGS: 248 15:45:50 -144.156480 0.306291 BFGS: 249 15:45:50 -144.175569 0.303810 BFGS: 250 15:45:51 -144.194561 0.301323 BFGS: 251 15:45:52 -144.213455 0.298829 BFGS: 252 15:45:53 -144.232252 0.296329 BFGS: 253 15:45:54 -144.250950 0.293823 BFGS: 254 15:45:55 -144.269550 0.291310 BFGS: 255 15:45:56 -144.288052 0.288791 BFGS: 256 15:45:56 -144.306454 0.286267 BFGS: 257 15:45:57 -144.324757 0.283737 BFGS: 258 15:45:57 -144.342961 0.281201 BFGS: 259 15:45:57 -144.361065 0.278661 BFGS: 260 15:45:57 -144.379069 0.276115 BFGS: 261 15:45:57 -144.396972 0.273565 BFGS: 262 15:45:57 -144.414775 0.271010 BFGS: 263 15:45:58 -144.432477 0.268451 BFGS: 264 15:45:58 -144.450077 0.265888 BFGS: 265 15:45:58 -144.467576 0.263321 BFGS: 266 15:45:58 -144.484973 0.260751 BFGS: 267 15:45:58 -144.502268 0.258177 BFGS: 268 15:45:59 -144.519460 0.255600 BFGS: 269 15:45:59 -144.536550 0.253020 BFGS: 270 15:45:59 -144.553537 0.250437 BFGS: 271 15:45:59 -144.570420 0.247852 BFGS: 272 15:45:59 -144.587200 0.245265 BFGS: 273 15:46:00 -144.603876 0.242676 BFGS: 274 15:46:00 -144.620447 0.240085 BFGS: 275 15:46:00 -144.636915 0.237492 BFGS: 276 15:46:00 -144.653277 0.234899 BFGS: 277 15:46:00 -144.669535 0.232305 BFGS: 278 15:46:01 -144.685687 0.229710 BFGS: 279 15:46:01 -144.701734 0.227114 BFGS: 280 15:46:01 -144.717676 0.224519 BFGS: 281 15:46:01 -144.733511 0.221924 BFGS: 282 15:46:02 -144.749240 0.219329 BFGS: 283 15:46:02 -144.764863 0.216735 BFGS: 284 15:46:02 -144.780379 0.214141 BFGS: 285 15:46:02 -144.795788 0.211550 BFGS: 286 15:46:03 -144.811090 0.208959 BFGS: 287 15:46:03 -144.826284 0.206371 BFGS: 288 15:46:03 -144.841371 0.203785 BFGS: 289 15:46:03 -144.856351 0.201201 BFGS: 290 15:46:04 -144.871222 0.198620 BFGS: 291 15:46:04 -144.885986 0.196042 BFGS: 292 15:46:04 -144.900642 0.193468 BFGS: 293 15:46:04 -144.915189 0.190897 BFGS: 294 15:46:04 -144.929628 0.190566 BFGS: 295 15:46:05 -144.943958 0.191579 BFGS: 296 15:46:05 -144.958180 0.192585 BFGS: 297 15:46:05 -144.972293 0.193585 BFGS: 298 15:46:05 -144.986297 0.194580 BFGS: 299 15:46:06 -145.000190 0.195573 BFGS: 300 15:46:06 -145.013987 0.196553 BFGS: 301 15:46:06 -145.027680 0.197526 BFGS: 302 15:46:06 -145.041270 0.198491 BFGS: 303 15:46:07 -145.054756 0.199448 BFGS: 304 15:46:07 -145.068138 0.200397 BFGS: 305 15:46:07 -145.081416 0.201339 BFGS: 306 15:46:07 -145.094591 0.202273 BFGS: 307 15:46:07 -145.107663 0.203199 BFGS: 308 15:46:08 -145.120632 0.204117 BFGS: 309 15:46:08 -145.133498 0.205026 BFGS: 310 15:46:08 -145.146263 0.205928 BFGS: 311 15:46:08 -145.158926 0.206822 BFGS: 312 15:46:08 -145.171488 0.207707 BFGS: 313 15:46:09 -145.183951 0.208583 BFGS: 314 15:46:09 -145.196314 0.209451 BFGS: 315 15:46:09 -145.208579 0.210309 BFGS: 316 15:46:09 -145.220747 0.211159 BFGS: 317 15:46:10 -145.232819 0.211999 BFGS: 318 15:46:10 -145.244797 0.212830 BFGS: 319 15:46:10 -145.256683 0.213651 BFGS: 320 15:46:10 -145.268478 0.214461 BFGS: 321 15:46:10 -145.280184 0.215261 BFGS: 322 15:46:11 -145.291804 0.216050 BFGS: 323 15:46:11 -145.303341 0.216828 BFGS: 324 15:46:11 -145.314797 0.217594 BFGS: 325 15:46:12 -145.326177 0.218347 BFGS: 326 15:46:12 -145.337484 0.219088 BFGS: 327 15:46:12 -145.348722 0.219814 BFGS: 328 15:46:13 -145.359896 0.220527 BFGS: 329 15:46:14 -145.371013 0.221224 BFGS: 330 15:46:15 -145.382078 0.221905 BFGS: 331 15:46:16 -145.393100 0.222569 BFGS: 332 15:46:17 -145.404087 0.223214 BFGS: 333 15:46:18 -145.415050 0.223839 BFGS: 334 15:46:20 -145.425999 0.224442 BFGS: 335 15:46:21 -145.436949 0.225022 BFGS: 336 15:46:22 -145.447917 0.225574 BFGS: 337 15:46:23 -145.458921 0.226098 BFGS: 338 15:46:24 -145.469987 0.226588 BFGS: 339 15:46:25 -145.481142 0.227041 BFGS: 340 15:46:26 -145.492423 0.227450 BFGS: 341 15:46:26 -145.503877 0.227787 BFGS: 342 15:46:27 -145.515563 0.228030 BFGS: 343 15:46:28 -145.527550 0.228202 BFGS: 344 15:46:29 -145.539941 0.228284 BFGS: 345 15:46:30 -145.552887 0.228249 BFGS: 346 15:46:30 -145.566619 0.228050 BFGS: 347 15:46:31 -145.581523 0.227610 BFGS: 348 15:46:32 -145.598338 0.226765 BFGS: 349 15:46:33 -145.612315 0.225671 BFGS: 350 15:46:34 -145.624513 0.224343 BFGS: 351 15:46:35 -145.635847 0.222786 BFGS: 352 15:46:37 -145.646856 0.221017 BFGS: 353 15:46:38 -145.657820 0.219052 BFGS: 354 15:46:40 -145.668862 0.216909 BFGS: 355 15:46:41 -145.680014 0.214603 BFGS: 356 15:46:42 -145.691262 0.212146 BFGS: 357 15:46:44 -145.701427 0.209822 BFGS: 358 15:46:45 -145.710833 0.207591 BFGS: 359 15:46:46 -145.719686 0.205425 BFGS: 360 15:46:48 -145.728112 0.203305 BFGS: 361 15:46:49 -145.736197 0.201216 BFGS: 362 15:46:51 -145.743999 0.199148 BFGS: 363 15:46:52 -145.751564 0.197094 BFGS: 364 15:46:52 -145.758927 0.195046 BFGS: 365 15:46:53 -145.766117 0.192999 BFGS: 366 15:46:54 -145.773159 0.190949 BFGS: 367 15:46:55 -145.780075 0.188891 BFGS: 368 15:46:56 -145.786888 0.186817 BFGS: 369 15:46:57 -145.793616 0.184686 BFGS: 370 15:46:58 -145.800280 0.182537 BFGS: 371 15:46:59 -145.806906 0.180365 BFGS: 372 15:47:01 -145.813517 0.178165 BFGS: 373 15:47:02 -145.820140 0.175933 BFGS: 374 15:47:03 -145.826803 0.175509 BFGS: 375 15:47:03 -145.833538 0.179575 BFGS: 376 15:47:04 -145.840380 0.183673 BFGS: 377 15:47:06 -145.847368 0.187808 BFGS: 378 15:47:07 -145.854546 0.191987 BFGS: 379 15:47:08 -145.861964 0.196218 BFGS: 380 15:47:09 -145.869677 0.200510 BFGS: 381 15:47:10 -145.877751 0.204873 BFGS: 382 15:47:11 -145.886260 0.209319 BFGS: 383 15:47:13 -145.895043 0.213732 BFGS: 384 15:47:15 -145.903872 0.217968 BFGS: 385 15:47:16 -145.912799 0.222028 BFGS: 386 15:47:17 -145.921868 0.225911 BFGS: 387 15:47:17 -145.931115 0.229620 BFGS: 388 15:47:18 -145.940575 0.233158 BFGS: 389 15:47:19 -145.950272 0.236529 BFGS: 390 15:47:21 -145.960230 0.239738 BFGS: 391 15:47:22 -145.970463 0.242790 BFGS: 392 15:47:24 -145.980986 0.245691 BFGS: 393 15:47:25 -145.991807 0.248446 BFGS: 394 15:47:26 -146.002933 0.251060 BFGS: 395 15:47:27 -146.014366 0.253541 BFGS: 396 15:47:28 -146.026107 0.255893 BFGS: 397 15:47:30 -146.038158 0.258121 BFGS: 398 15:47:31 -146.050515 0.260232 BFGS: 399 15:47:33 -146.063175 0.262229 BFGS: 400 15:47:34 -146.076136 0.264118 BFGS: 401 15:47:35 -146.089392 0.265902 BFGS: 402 15:47:36 -146.102939 0.267587 BFGS: 403 15:47:37 -146.116770 0.269175 BFGS: 404 15:47:38 -146.130881 0.270671 BFGS: 405 15:47:39 -146.145264 0.272078 BFGS: 406 15:47:39 -146.159915 0.273398 BFGS: 407 15:47:40 -146.174826 0.274636 BFGS: 408 15:47:41 -146.189992 0.275793 BFGS: 409 15:47:42 -146.205406 0.276873 BFGS: 410 15:47:43 -146.221062 0.277877 BFGS: 411 15:47:43 -146.236960 0.278809 BFGS: 412 15:47:44 -146.253059 0.279687 BFGS: 413 15:47:45 -146.269344 0.280498 BFGS: 414 15:47:46 -146.285811 0.281251 BFGS: 415 15:47:47 -146.302458 0.281948 BFGS: 416 15:47:48 -146.319282 0.282589 BFGS: 417 15:47:49 -146.336280 0.283177 BFGS: 418 15:47:49 -146.353447 0.283711 BFGS: 419 15:47:50 -146.370780 0.284192 BFGS: 420 15:47:50 -146.388275 0.284622 BFGS: 421 15:47:51 -146.405926 0.285001 BFGS: 422 15:47:51 -146.423731 0.285329 BFGS: 423 15:47:51 -146.441683 0.285609 BFGS: 424 15:47:53 -146.459779 0.285840 BFGS: 425 15:47:53 -146.478013 0.286023 BFGS: 426 15:47:54 -146.496381 0.286158 BFGS: 427 15:47:54 -146.514878 0.286248 BFGS: 428 15:47:54 -146.533498 0.286291 BFGS: 429 15:47:55 -146.552238 0.286290 BFGS: 430 15:47:55 -146.571093 0.286244 BFGS: 431 15:47:55 -146.590056 0.286154 BFGS: 432 15:47:55 -146.609124 0.286021 BFGS: 433 15:47:56 -146.628292 0.285845 BFGS: 434 15:47:56 -146.647555 0.285626 BFGS: 435 15:47:56 -146.666907 0.285366 BFGS: 436 15:47:56 -146.686345 0.285065 BFGS: 437 15:47:57 -146.705863 0.284723 BFGS: 438 15:47:57 -146.725457 0.284341 BFGS: 439 15:47:57 -146.745122 0.283919 BFGS: 440 15:47:58 -146.764852 0.283458 BFGS: 441 15:47:59 -146.784645 0.282958 BFGS: 442 15:48:00 -146.804252 0.282427 BFGS: 443 15:48:01 -146.823656 0.281865 BFGS: 444 15:48:02 -146.842862 0.281274 BFGS: 445 15:48:03 -146.861880 0.280656 BFGS: 446 15:48:03 -146.880714 0.280010 BFGS: 447 15:48:03 -146.899372 0.279339 BFGS: 448 15:48:03 -146.917859 0.278642 BFGS: 449 15:48:03 -146.936180 0.277921 BFGS: 450 15:48:04 -146.954340 0.277176 BFGS: 451 15:48:04 -146.972343 0.276409 BFGS: 452 15:48:04 -146.990195 0.275620 BFGS: 453 15:48:04 -147.007898 0.274809 BFGS: 454 15:48:05 -147.025457 0.273977 BFGS: 455 15:48:05 -147.042875 0.273125 BFGS: 456 15:48:05 -147.060155 0.272253 BFGS: 457 15:48:05 -147.077300 0.271363 BFGS: 458 15:48:06 -147.094314 0.270454 BFGS: 459 15:48:06 -147.111198 0.269527 BFGS: 460 15:48:06 -147.127955 0.268582 BFGS: 461 15:48:07 -147.144587 0.267621 BFGS: 462 15:48:08 -147.161097 0.266642 BFGS: 463 15:48:09 -147.177487 0.265648 BFGS: 464 15:48:10 -147.193758 0.264638 BFGS: 465 15:48:10 -147.209912 0.263613 BFGS: 466 15:48:11 -147.225952 0.262572 BFGS: 467 15:48:12 -147.241878 0.261517 BFGS: 468 15:48:13 -147.257691 0.260448 BFGS: 469 15:48:14 -147.273394 0.259365 BFGS: 470 15:48:15 -147.288988 0.258269 BFGS: 471 15:48:15 -147.304474 0.257159 BFGS: 472 15:48:16 -147.319852 0.256036 BFGS: 473 15:48:17 -147.335125 0.254901 BFGS: 474 15:48:18 -147.350293 0.253753 BFGS: 475 15:48:18 -147.365356 0.252594 BFGS: 476 15:48:19 -147.380317 0.251422 BFGS: 477 15:48:20 -147.395175 0.250239 BFGS: 478 15:48:20 -147.409932 0.249045 BFGS: 479 15:48:22 -147.424588 0.247840 BFGS: 480 15:48:22 -147.439143 0.246624 BFGS: 481 15:48:22 -147.453600 0.245397 BFGS: 482 15:48:22 -147.467957 0.244160 BFGS: 483 15:48:23 -147.482216 0.242913 BFGS: 484 15:48:24 -147.496377 0.241656 BFGS: 485 15:48:25 -147.510441 0.240389 BFGS: 486 15:48:26 -147.524408 0.239112 BFGS: 487 15:48:27 -147.538278 0.237827 BFGS: 488 15:48:28 -147.552053 0.236532 BFGS: 489 15:48:29 -147.565732 0.235228 BFGS: 490 15:48:29 -147.579315 0.233915 BFGS: 491 15:48:30 -147.592803 0.232594 BFGS: 492 15:48:30 -147.606196 0.231264 BFGS: 493 15:48:31 -147.619495 0.229925 BFGS: 494 15:48:31 -147.632700 0.228579 BFGS: 495 15:48:32 -147.645810 0.227224 BFGS: 496 15:48:33 -147.658827 0.225862 BFGS: 497 15:48:34 -147.671750 0.224492 BFGS: 498 15:48:35 -147.684579 0.223114 BFGS: 499 15:48:36 -147.697315 0.221729 BFGS: 500 15:48:37 -147.709958 0.220336 BFGS: 501 15:48:38 -147.722508 0.218936 BFGS: 502 15:48:39 -147.734964 0.217529 BFGS: 503 15:48:40 -147.747328 0.216115 BFGS: 504 15:48:42 -147.759599 0.214694 BFGS: 505 15:48:43 -147.771777 0.213267 BFGS: 506 15:48:43 -147.783863 0.211832 BFGS: 507 15:48:44 -147.795856 0.210392 BFGS: 508 15:48:45 -147.807756 0.208944 BFGS: 509 15:48:45 -147.819564 0.207490 BFGS: 510 15:48:46 -147.831279 0.206031 BFGS: 511 15:48:47 -147.842901 0.204564 BFGS: 512 15:48:48 -147.854431 0.203092 BFGS: 513 15:48:49 -147.865869 0.201614 BFGS: 514 15:48:50 -147.877214 0.200130 BFGS: 515 15:48:51 -147.888466 0.198640 BFGS: 516 15:48:52 -147.899626 0.197145 BFGS: 517 15:48:53 -147.910693 0.195644 BFGS: 518 15:48:54 -147.921667 0.194137 BFGS: 519 15:48:55 -147.932548 0.192625 BFGS: 520 15:48:56 -147.943337 0.191107 BFGS: 521 15:48:56 -147.954033 0.189585 BFGS: 522 15:48:56 -147.964636 0.188057 BFGS: 523 15:48:56 -147.975146 0.186523 BFGS: 524 15:48:56 -147.985563 0.184985 BFGS: 525 15:48:56 -147.995887 0.183442 BFGS: 526 15:48:57 -148.006118 0.181893 BFGS: 527 15:48:57 -148.016256 0.180340 BFGS: 528 15:48:58 -148.026300 0.178782 BFGS: 529 15:48:58 -148.036251 0.177220 BFGS: 530 15:48:59 -148.046108 0.175652 BFGS: 531 15:49:00 -148.055871 0.174080 BFGS: 532 15:49:01 -148.065541 0.172504 BFGS: 533 15:49:02 -148.075118 0.170923 BFGS: 534 15:49:03 -148.084600 0.169337 BFGS: 535 15:49:03 -148.093988 0.167747 BFGS: 536 15:49:04 -148.103283 0.166153 BFGS: 537 15:49:04 -148.112482 0.164552 BFGS: 538 15:49:05 -148.121587 0.162943 BFGS: 539 15:49:06 -148.130594 0.161330 BFGS: 540 15:49:06 -148.139505 0.159711 BFGS: 541 15:49:08 -148.148319 0.158088 BFGS: 542 15:49:08 -148.157036 0.156459 BFGS: 543 15:49:09 -148.165656 0.154825 BFGS: 544 15:49:09 -148.174178 0.153186 BFGS: 545 15:49:09 -148.182603 0.151542 BFGS: 546 15:49:09 -148.190930 0.149898 BFGS: 547 15:49:10 -148.199157 0.148247 BFGS: 548 15:49:10 -148.207284 0.146590 BFGS: 549 15:49:10 -148.215311 0.144928 BFGS: 550 15:49:10 -148.223237 0.143261 BFGS: 551 15:49:10 -148.231062 0.141587 BFGS: 552 15:49:10 -148.238787 0.139906 BFGS: 553 15:49:11 -148.246411 0.138220 BFGS: 554 15:49:11 -148.253934 0.136528 BFGS: 555 15:49:11 -148.261357 0.134831 BFGS: 556 15:49:11 -148.268678 0.133128 BFGS: 557 15:49:11 -148.275899 0.131420 BFGS: 558 15:49:12 -148.283020 0.129707 BFGS: 559 15:49:13 -148.290039 0.127990 BFGS: 560 15:49:14 -148.296958 0.126268 BFGS: 561 15:49:15 -148.303776 0.124541 BFGS: 562 15:49:16 -148.310493 0.122810 BFGS: 563 15:49:17 -148.317110 0.121075 BFGS: 564 15:49:18 -148.323626 0.119335 BFGS: 565 15:49:19 -148.330041 0.117592 BFGS: 566 15:49:20 -148.336355 0.115844 BFGS: 567 15:49:21 -148.342568 0.114093 BFGS: 568 15:49:22 -148.348681 0.112338 BFGS: 569 15:49:22 -148.354692 0.110579 BFGS: 570 15:49:23 -148.360603 0.108817 BFGS: 571 15:49:23 -148.366413 0.107051 BFGS: 572 15:49:23 -148.372122 0.105281 BFGS: 573 15:49:24 -148.377729 0.103509 BFGS: 574 15:49:24 -148.383236 0.101733 BFGS: 575 15:49:24 -148.388642 0.099954 BFGS: 576 15:49:24 -148.393947 0.098171 BFGS: 577 15:49:24 -148.399150 0.096386 BFGS: 578 15:49:25 -148.404253 0.094597 BFGS: 579 15:49:25 -148.409254 0.092806 BFGS: 580 15:49:25 -148.414155 0.091011 BFGS: 581 15:49:25 -148.418954 0.089214 BFGS: 582 15:49:25 -148.423652 0.087414 BFGS: 583 15:49:26 -148.428249 0.085611 BFGS: 584 15:49:26 -148.432745 0.083805 BFGS: 585 15:49:27 -148.437139 0.081997 BFGS: 586 15:49:28 -148.441433 0.080186 BFGS: 587 15:49:28 -148.445625 0.078372 BFGS: 588 15:49:29 -148.449716 0.076556 BFGS: 589 15:49:29 -148.453706 0.074738 BFGS: 590 15:49:30 -148.457594 0.072917 BFGS: 591 15:49:30 -148.461382 0.071096 BFGS: 592 15:49:31 -148.465066 0.069273 BFGS: 593 15:49:32 -148.468648 0.067446 BFGS: 594 15:49:33 -148.472128 0.065615 BFGS: 595 15:49:33 -148.475505 0.063780 BFGS: 596 15:49:34 -148.478780 0.061941 BFGS: 597 15:49:35 -148.481952 0.060099 BFGS: 598 15:49:35 -148.485022 0.058253 BFGS: 599 15:49:36 -148.487990 0.056406 BFGS: 600 15:49:37 -148.490853 0.054567 BFGS: 601 15:49:38 -148.493610 0.052715 BFGS: 602 15:49:39 -148.496260 0.050855 BFGS: 603 15:49:40 -148.498804 0.048985 BFGS: 604 15:49:40 -148.501243 0.047107 BFGS: 605 15:49:40 -148.503577 0.045222 BFGS: 606 15:49:41 -148.505806 0.043329 BFGS: 607 15:49:42 -148.507929 0.041430 BFGS: 608 15:49:43 -148.509948 0.039523 BFGS: 609 15:49:44 -148.511863 0.037610 BFGS: 610 15:49:45 -148.513673 0.035691 BFGS: 611 15:49:46 -148.515380 0.033766 BFGS: 612 15:49:47 -148.516983 0.031834 BFGS: 613 15:49:47 -148.518482 0.029897 BFGS: 614 15:49:48 -148.519878 0.027953 BFGS: 615 15:49:49 -148.521170 0.026004 BFGS: 616 15:49:50 -148.522360 0.024048 BFGS: 617 15:49:51 -148.523448 0.022086 BFGS: 618 15:49:52 -148.524432 0.020117 BFGS: 619 15:49:53 -148.525315 0.018141 BFGS: 620 15:49:53 -148.526097 0.016157 BFGS: 621 15:49:54 -148.526776 0.014165 BFGS: 622 15:49:54 -148.527355 0.012163 BFGS: 623 15:49:55 -148.527834 0.010149 BFGS: 624 15:49:55 -148.528212 0.008122 BFGS: 625 15:49:56 -148.528491 0.006078 BFGS: 626 15:49:56 -148.528672 0.004008 BFGS: 627 15:49:56 -148.528758 0.001891 BFGS: 628 15:49:57 -148.528773 0.001773 BFGS: 629 15:49:57 -148.528788 0.001591 BFGS: 630 15:49:57 -148.528824 0.001020 BFGS: 631 15:49:58 -148.528856 0.000994 BFGS: 632 15:49:58 -148.528871 0.001044 BFGS: 633 15:49:58 -148.528873 0.001007 BFGS: 634 15:49:58 -148.528874 0.000931 BFGS: 635 15:49:58 -148.528875 0.000756 BFGS: 636 15:49:59 -148.528876 0.000476 BFGS: 637 15:49:59 -148.528877 0.000480 BFGS: 638 15:50:00 -148.528877 0.000452 BFGS: 639 15:50:00 -148.528878 0.000369 BFGS: 640 15:50:00 -148.528878 0.000212 BFGS: 641 15:50:01 -148.528879 0.000147 BFGS: 642 15:50:01 -148.528879 0.000111 BFGS: 643 15:50:01 -148.528879 0.000076 BFGS: 644 15:50:01 -148.528879 0.000048 BFGS: 645 15:50:01 -148.528879 0.000029 BFGS: 646 15:50:01 -148.528879 0.000014 BFGS: 647 15:50:01 -148.528879 0.000013 BFGS: 648 15:50:01 -148.528879 0.000009 BFGS: 649 15:50:01 -148.528879 0.000004 BFGS: 650 15:50:01 -148.528879 0.000001 BFGS: 651 15:50:02 -148.528879 0.000000 BFGS: 652 15:50:02 -148.528879 0.000000 BFGS: 653 15:50:02 -148.528879 0.000000 Minimization converged after 653 steps. Maximum force component: 5.587707196626821e-09 eV/Angstrom Maximum stress component: 3.526696697467253e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[5.00000000e-01 1.06263920e-31 4.98400322e-33] [2.48827861e-16 5.00000000e-01 1.66896453e-16] [5.00000000e-01 5.00000000e-01 1.66896453e-16] [1.99062289e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.43821583e-01 0.00000000e+00 2.50000000e-01] [4.47890150e-16 2.43821583e-01 2.50000000e-01] [7.56178417e-01 7.56178417e-01 2.50000000e-01] [9.10488249e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.77154916e-01 5.83333333e-01] [4.22845084e-01 8.95117505e-02 5.83333333e-01] [5.77154916e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.10488249e-01 9.16666667e-01] [8.95117505e-02 4.22845084e-01 9.16666667e-01] [7.56178417e-01 1.00000000e+00 7.50000000e-01] [2.09015403e-15 7.56178417e-01 7.50000000e-01] [2.43821583e-01 2.43821583e-01 7.50000000e-01] [4.22845084e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 8.95117505e-02 8.33333333e-02] [9.10488249e-01 5.77154916e-01 8.33333333e-02] [8.95117505e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.22845084e-01 4.16666667e-01] [5.77154916e-01 9.10488249e-01 4.16666667e-01] [5.42588666e-01 0.00000000e+00 2.50000000e-01] [9.45545873e-16 5.42588666e-01 2.50000000e-01] [4.57411334e-01 4.57411334e-01 2.50000000e-01] [2.09255333e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 8.75922000e-01 5.83333333e-01] [1.24078000e-01 7.90744667e-01 5.83333333e-01] [8.75922000e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.09255333e-01 9.16666667e-01] [7.90744667e-01 1.24078000e-01 9.16666667e-01] [4.57411334e-01 1.00000000e+00 7.50000000e-01] [9.95311445e-16 4.57411334e-01 7.50000000e-01] [5.42588666e-01 5.42588666e-01 7.50000000e-01] [1.24078000e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.90744667e-01 8.33333333e-02] [2.09255333e-01 8.75922000e-01 8.33333333e-02] [7.90744667e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 1.24078000e-01 4.16666667e-01] [8.75922000e-01 2.09255333e-01 4.16666667e-01] [7.21973904e-01 0.00000000e+00 2.50000000e-01] [8.95780301e-16 7.21973904e-01 2.50000000e-01] [2.78026096e-01 2.78026096e-01 2.50000000e-01] [3.88640571e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.53072377e-02 5.83333333e-01] [9.44692762e-01 6.11359429e-01 5.83333333e-01] [5.53072377e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.88640571e-01 9.16666667e-01] [6.11359429e-01 9.44692762e-01 9.16666667e-01] [2.78026096e-01 1.00000000e+00 7.50000000e-01] [2.73710647e-16 2.78026096e-01 7.50000000e-01] [7.21973904e-01 7.21973904e-01 7.50000000e-01] [9.44692762e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.11359429e-01 8.33333333e-02] [3.88640571e-01 5.53072377e-02 8.33333333e-02] [6.11359429e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.44692762e-01 4.16666667e-01] [5.53072377e-02 3.88640571e-01 4.16666667e-01] [2.39319870e-01 3.46088253e-01 4.33565463e-01] [6.53911747e-01 8.93231617e-01 4.33565463e-01] [1.06768383e-01 7.60680130e-01 4.33565463e-01] [3.46088253e-01 2.39319870e-01 6.64345374e-02] [8.93231617e-01 6.53911747e-01 6.64345374e-02] [7.60680130e-01 1.06768383e-01 6.64345374e-02] [9.05986537e-01 6.79421586e-01 7.66898796e-01] [3.20578414e-01 2.26564950e-01 7.66898796e-01] [7.73435050e-01 9.40134635e-02 7.66898796e-01] [1.27549197e-02 5.72653203e-01 3.99767871e-01] [5.59898283e-01 9.87245080e-01 3.99767871e-01] [4.27346797e-01 4.40101717e-01 3.99767871e-01] [5.72653203e-01 1.27549197e-02 1.00232129e-01] [9.87245080e-01 5.59898283e-01 1.00232129e-01] [4.40101717e-01 4.27346797e-01 1.00232129e-01] [6.79421586e-01 9.05986537e-01 7.33101204e-01] [2.26564950e-01 3.20578414e-01 7.33101204e-01] [9.40134635e-02 7.73435050e-01 7.33101204e-01] [7.60680130e-01 6.53911747e-01 5.66434537e-01] [3.46088253e-01 1.06768383e-01 5.66434537e-01] [8.93231617e-01 2.39319870e-01 5.66434537e-01] [6.53911747e-01 7.60680130e-01 9.33565463e-01] [1.06768383e-01 3.46088253e-01 9.33565463e-01] [2.39319870e-01 8.93231617e-01 9.33565463e-01] [4.27346797e-01 9.87245080e-01 8.99767871e-01] [1.27549197e-02 4.40101717e-01 8.99767871e-01] [5.59898283e-01 5.72653203e-01 8.99767871e-01] [3.20578414e-01 9.40134635e-02 2.66898796e-01] [7.73435050e-01 6.79421586e-01 2.66898796e-01] [9.05986537e-01 2.26564950e-01 2.66898796e-01] [9.40134635e-02 3.20578414e-01 2.33101204e-01] [6.79421586e-01 7.73435050e-01 2.33101204e-01] [2.26564950e-01 9.05986537e-01 2.33101204e-01] [9.87245080e-01 4.27346797e-01 6.00232129e-01] [4.40101717e-01 1.27549197e-02 6.00232129e-01] [5.72653203e-01 5.59898283e-01 6.00232129e-01]] cellpar = Cell([[17.847246187889347, -3.058693937891653e-17, 4.575219822930786e-16], [-8.923623093944675, 15.456168586307392, 8.152790976226489e-16], [1.9318324122254047e-15, 3.5494385734087045e-15, 9.892410659998264]]) forces = [[ 5.27962304e-30 -7.86829795e-46 -2.16770445e-30] [ 3.51974870e-30 -4.06425571e-30 3.46832712e-30] [-3.51974870e-30 -2.03212786e-30 -8.67081781e-31] [ 1.36879116e-30 -2.03212786e-30 -1.30062267e-30] [ 9.77707971e-31 1.01606393e-30 2.16770445e-31] [-3.81306109e-30 -1.52409589e-30 1.31417082e-30] [ 3.76417569e-30 -4.23359970e-31 2.81801579e-30] [-7.21025682e-46 1.69343988e-31 -3.57671235e-30] [ 3.12866551e-30 -2.70950381e-30 2.60124534e-30] [-4.64411286e-30 8.63654339e-30 1.51739312e-30] [ 3.51974870e-30 -6.77375952e-31 1.73416356e-30] [ 6.25733101e-30 -2.70950381e-30 8.67081781e-31] [ 3.12866551e-30 -6.27587148e-46 -1.73416356e-30] [ 3.51974870e-30 -4.06425571e-30 3.46832712e-30] [-3.12866551e-30 -2.70950381e-30 -1.73416356e-30] [ 1.56433275e-30 -2.70950381e-30 -1.73416356e-30] [ 9.77707971e-31 1.01606393e-30 9.36975067e-47] [-2.34649913e-30 -1.35475190e-30 1.73416356e-30] [ 7.03659023e-10 -1.20865330e-27 1.80387160e-26] [-3.51829511e-10 6.09386589e-10 3.21438101e-26] [-3.51829511e-10 -6.09386589e-10 -5.01816049e-26] [ 7.03659023e-10 -1.20865330e-27 1.80386618e-26] [-3.51829511e-10 6.09386589e-10 3.21442437e-26] [-3.51829511e-10 -6.09386589e-10 -5.01819842e-26] [ 7.03659023e-10 -1.20865330e-27 1.80386076e-26] [-3.51829511e-10 6.09386589e-10 3.21440269e-26] [-3.51829511e-10 -6.09386589e-10 -5.01817674e-26] [-7.03659023e-10 1.21136281e-27 -1.80386076e-26] [ 3.51829511e-10 -6.09386589e-10 -3.21433766e-26] [ 3.51829511e-10 6.09386589e-10 5.01827971e-26] [-7.03659023e-10 1.21136281e-27 -1.80383908e-26] [ 3.51829511e-10 -6.09386589e-10 -3.21431056e-26] [ 3.51829511e-10 6.09386589e-10 5.01824178e-26] [-7.03659023e-10 1.21136281e-27 -1.80386076e-26] [ 3.51829511e-10 -6.09386589e-10 -3.21431598e-26] [ 3.51829511e-10 6.09386589e-10 5.01819842e-26] [-4.55451978e-10 7.80561992e-28 -1.16705087e-26] [ 2.27725989e-10 -3.94432983e-10 -2.08080787e-26] [ 2.27725989e-10 3.94432983e-10 3.24814054e-26] [-4.55451978e-10 7.81578056e-28 -1.16731099e-26] [ 2.27725989e-10 -3.94432983e-10 -2.08050439e-26] [ 2.27725989e-10 3.94432983e-10 3.24850634e-26] [-4.55451978e-10 7.80561992e-28 -1.16722429e-26] [ 2.27725989e-10 -3.94432983e-10 -2.08089458e-26] [ 2.27725989e-10 3.94432983e-10 3.24811886e-26] [ 4.55451978e-10 -7.80900680e-28 1.16800466e-26] [-2.27725989e-10 3.94432983e-10 2.07985408e-26] [-2.27725989e-10 -3.94432983e-10 -3.24707836e-26] [ 4.55451978e-10 -7.78868553e-28 1.16700751e-26] [-2.27725989e-10 3.94432983e-10 2.08037433e-26] [-2.27725989e-10 -3.94432983e-10 -3.24820557e-26] [ 4.55451978e-10 -7.80816008e-28 1.16791795e-26] [-2.27725989e-10 3.94432983e-10 2.08020091e-26] [-2.27725989e-10 -3.94432983e-10 -3.24725178e-26] [ 6.61877408e-11 -1.13264426e-28 1.69642660e-27] [-3.30938704e-11 5.73202649e-11 3.02373541e-27] [-3.30938704e-11 -5.73202649e-11 -4.72005363e-27] [ 6.61877408e-11 -1.12417706e-28 1.69631822e-27] [-3.30938704e-11 5.73202649e-11 3.02330187e-27] [-3.30938704e-11 -5.73202649e-11 -4.72037879e-27] [ 6.61877408e-11 -1.13095082e-28 1.69658918e-27] [-3.30938704e-11 5.73202649e-11 3.02368122e-27] [-3.30938704e-11 -5.73202649e-11 -4.72048717e-27] [-6.61877408e-11 1.13095082e-28 -1.69675176e-27] [ 3.30938704e-11 -5.73202649e-11 -3.02359993e-27] [ 3.30938704e-11 5.73202649e-11 4.72027040e-27] [-6.61877408e-11 1.13095082e-28 -1.69675176e-27] [ 3.30938704e-11 -5.73202649e-11 -3.02373541e-27] [ 3.30938704e-11 5.73202649e-11 4.72016202e-27] [-6.61877408e-11 1.13095082e-28 -1.69696853e-27] [ 3.30938704e-11 -5.73202649e-11 -3.02362703e-27] [ 3.30938704e-11 5.73202649e-11 4.72010782e-27] [-4.67288663e-10 -4.71467052e-10 5.58770720e-09] [ 6.41946776e-10 -1.68950327e-10 5.58770720e-09] [-1.74658113e-10 6.40417379e-10 5.58770720e-09] [-1.74658113e-10 -6.40417379e-10 -5.58770720e-09] [-4.67288663e-10 4.71467052e-10 -5.58770720e-09] [ 6.41946776e-10 1.68950327e-10 -5.58770720e-09] [-4.67288663e-10 -4.71467052e-10 5.58770720e-09] [ 6.41946776e-10 -1.68950327e-10 5.58770720e-09] [-1.74658113e-10 6.40417379e-10 5.58770720e-09] [-1.74658113e-10 -6.40417379e-10 -5.58770720e-09] [-4.67288663e-10 4.71467052e-10 -5.58770720e-09] [ 6.41946776e-10 1.68950327e-10 -5.58770720e-09] [-4.67288663e-10 -4.71467052e-10 5.58770720e-09] [ 6.41946776e-10 -1.68950327e-10 5.58770720e-09] [-1.74658113e-10 6.40417379e-10 5.58770720e-09] [-1.74658113e-10 -6.40417379e-10 -5.58770720e-09] [-4.67288663e-10 4.71467052e-10 -5.58770720e-09] [ 6.41946776e-10 1.68950327e-10 -5.58770720e-09] [ 4.67288663e-10 4.71467052e-10 -5.58770720e-09] [-6.41946776e-10 1.68950327e-10 -5.58770720e-09] [ 1.74658113e-10 -6.40417379e-10 -5.58770720e-09] [ 1.74658113e-10 6.40417379e-10 5.58770720e-09] [ 4.67288663e-10 -4.71467052e-10 5.58770720e-09] [-6.41946776e-10 -1.68950327e-10 5.58770720e-09] [ 4.67288663e-10 4.71467052e-10 -5.58770720e-09] [-6.41946776e-10 1.68950327e-10 -5.58770720e-09] [ 1.74658113e-10 -6.40417379e-10 -5.58770720e-09] [ 1.74658113e-10 6.40417379e-10 5.58770720e-09] [ 4.67288663e-10 -4.71467052e-10 5.58770720e-09] [-6.41946776e-10 -1.68950327e-10 5.58770720e-09] [ 4.67288663e-10 4.71467052e-10 -5.58770720e-09] [-6.41946776e-10 1.68950327e-10 -5.58770720e-09] [ 1.74658113e-10 -6.40417379e-10 -5.58770720e-09] [ 1.74658113e-10 6.40417379e-10 5.58770720e-09] [ 4.67288663e-10 -4.71467052e-10 5.58770720e-09] [-6.41946776e-10 -1.68950327e-10 5.58770720e-09]] stress = [-3.52669670e-11 -3.52669670e-11 1.84614361e-11 1.79915613e-26 8.69481301e-27 -1.17308938e-26] energy per atom = -1.3752673997964227 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0