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 09:26:42 -125.633706 2.241751 BFGS: 1 09:26:43 -128.505325 1.721904 BFGS: 2 09:26:44 -131.682031 0.976897 BFGS: 3 09:26:44 -133.187605 0.875408 BFGS: 4 09:26:44 -133.766063 0.878994 BFGS: 5 09:26:45 -134.782679 0.616176 BFGS: 6 09:26:45 -135.097096 0.657647 BFGS: 7 09:26:45 -135.389057 0.673247 BFGS: 8 09:26:45 -135.624551 0.709340 BFGS: 9 09:26:45 -135.885226 0.758960 BFGS: 10 09:26:46 -136.090716 0.804373 BFGS: 11 09:26:46 -136.232195 0.841220 BFGS: 12 09:26:46 -136.316074 0.865626 BFGS: 13 09:26:47 -136.375106 0.875845 BFGS: 14 09:26:48 -136.435403 0.876846 BFGS: 15 09:26:49 -136.501408 0.873906 BFGS: 16 09:26:49 -136.571907 0.869389 BFGS: 17 09:26:49 -136.645402 0.864302 BFGS: 18 09:26:49 -136.720736 0.859112 BFGS: 19 09:26:49 -136.797056 0.854042 BFGS: 20 09:26:50 -136.873727 0.849198 BFGS: 21 09:26:50 -136.950280 0.844619 BFGS: 22 09:26:50 -137.026362 0.840310 BFGS: 23 09:26:50 -137.101716 0.836253 BFGS: 24 09:26:50 -137.176153 0.832425 BFGS: 25 09:26:50 -137.249539 0.828795 BFGS: 26 09:26:51 -137.321783 0.825333 BFGS: 27 09:26:51 -137.392829 0.822011 BFGS: 28 09:26:51 -137.462629 0.818631 BFGS: 29 09:26:51 -137.531188 0.815285 BFGS: 30 09:26:51 -137.598483 0.812000 BFGS: 31 09:26:51 -137.664520 0.808767 BFGS: 32 09:26:51 -137.729320 0.805573 BFGS: 33 09:26:52 -137.792911 0.802407 BFGS: 34 09:26:52 -137.855325 0.799259 BFGS: 35 09:26:52 -137.916597 0.796122 BFGS: 36 09:26:52 -137.976763 0.792990 BFGS: 37 09:26:52 -138.035860 0.789858 BFGS: 38 09:26:52 -138.093925 0.786722 BFGS: 39 09:26:52 -138.150995 0.783580 BFGS: 40 09:26:53 -138.207104 0.780430 BFGS: 41 09:26:53 -138.262287 0.777270 BFGS: 42 09:26:53 -138.316576 0.774100 BFGS: 43 09:26:53 -138.370002 0.770919 BFGS: 44 09:26:53 -138.422595 0.767727 BFGS: 45 09:26:53 -138.474383 0.764526 BFGS: 46 09:26:53 -138.525393 0.761314 BFGS: 47 09:26:53 -138.575650 0.758093 BFGS: 48 09:26:54 -138.625178 0.754865 BFGS: 49 09:26:54 -138.674000 0.751629 BFGS: 50 09:26:54 -138.722137 0.748387 BFGS: 51 09:26:54 -138.769609 0.745141 BFGS: 52 09:26:54 -138.816436 0.741890 BFGS: 53 09:26:54 -138.862636 0.738638 BFGS: 54 09:26:54 -138.908225 0.735384 BFGS: 55 09:26:54 -138.953222 0.732131 BFGS: 56 09:26:54 -138.997641 0.728879 BFGS: 57 09:26:54 -139.041498 0.725629 BFGS: 58 09:26:55 -139.084807 0.722383 BFGS: 59 09:26:55 -139.127582 0.719142 BFGS: 60 09:26:55 -139.169837 0.715914 BFGS: 61 09:26:55 -139.211585 0.712751 BFGS: 62 09:26:55 -139.252838 0.709596 BFGS: 63 09:26:55 -139.293609 0.706451 BFGS: 64 09:26:55 -139.333910 0.703315 BFGS: 65 09:26:55 -139.373754 0.700220 BFGS: 66 09:26:55 -139.413152 0.697181 BFGS: 67 09:26:55 -139.452114 0.694154 BFGS: 68 09:26:55 -139.490653 0.691141 BFGS: 69 09:26:55 -139.528780 0.688141 BFGS: 70 09:26:55 -139.566505 0.685156 BFGS: 71 09:26:55 -139.603839 0.682186 BFGS: 72 09:26:56 -139.640792 0.679231 BFGS: 73 09:26:56 -139.677373 0.676291 BFGS: 74 09:26:56 -139.713593 0.673369 BFGS: 75 09:26:56 -139.749460 0.670463 BFGS: 76 09:26:56 -139.784984 0.667574 BFGS: 77 09:26:56 -139.820175 0.664702 BFGS: 78 09:26:56 -139.855040 0.661848 BFGS: 79 09:26:56 -139.889590 0.659013 BFGS: 80 09:26:56 -139.923832 0.656195 BFGS: 81 09:26:56 -139.957776 0.653396 BFGS: 82 09:26:56 -139.991429 0.650616 BFGS: 83 09:26:56 -140.024800 0.647854 BFGS: 84 09:26:56 -140.057897 0.645111 BFGS: 85 09:26:57 -140.090727 0.642387 BFGS: 86 09:26:57 -140.123299 0.639681 BFGS: 87 09:26:57 -140.155621 0.636995 BFGS: 88 09:26:57 -140.187699 0.634328 BFGS: 89 09:26:58 -140.219541 0.631679 BFGS: 90 09:26:58 -140.251154 0.629049 BFGS: 91 09:26:58 -140.282545 0.626438 BFGS: 92 09:26:58 -140.313721 0.623846 BFGS: 93 09:26:58 -140.344689 0.621272 BFGS: 94 09:26:58 -140.375455 0.618717 BFGS: 95 09:26:59 -140.406026 0.616179 BFGS: 96 09:26:59 -140.436407 0.613660 BFGS: 97 09:26:59 -140.466605 0.611159 BFGS: 98 09:26:59 -140.496626 0.608676 BFGS: 99 09:26:59 -140.526475 0.606210 BFGS: 100 09:26:59 -140.556158 0.603761 BFGS: 101 09:26:59 -140.585681 0.601330 BFGS: 102 09:27:00 -140.615048 0.598915 BFGS: 103 09:27:00 -140.644264 0.596517 BFGS: 104 09:27:00 -140.673335 0.594136 BFGS: 105 09:27:00 -140.702265 0.591770 BFGS: 106 09:27:00 -140.731059 0.589421 BFGS: 107 09:27:00 -140.759722 0.587113 BFGS: 108 09:27:01 -140.788254 0.584828 BFGS: 109 09:27:01 -140.816663 0.582557 BFGS: 110 09:27:01 -140.844955 0.580303 BFGS: 111 09:27:01 -140.873134 0.578064 BFGS: 112 09:27:01 -140.901203 0.575840 BFGS: 113 09:27:01 -140.929167 0.573631 BFGS: 114 09:27:01 -140.957028 0.571437 BFGS: 115 09:27:01 -140.984789 0.569256 BFGS: 116 09:27:02 -141.012455 0.567089 BFGS: 117 09:27:02 -141.040028 0.564936 BFGS: 118 09:27:02 -141.067511 0.562796 BFGS: 119 09:27:02 -141.094906 0.560668 BFGS: 120 09:27:02 -141.122218 0.558553 BFGS: 121 09:27:02 -141.149447 0.556450 BFGS: 122 09:27:02 -141.176596 0.554359 BFGS: 123 09:27:03 -141.203669 0.552280 BFGS: 124 09:27:03 -141.230666 0.550212 BFGS: 125 09:27:03 -141.257590 0.548154 BFGS: 126 09:27:03 -141.284441 0.546046 BFGS: 127 09:27:03 -141.311234 0.543915 BFGS: 128 09:27:03 -141.337968 0.541786 BFGS: 129 09:27:03 -141.364639 0.539661 BFGS: 130 09:27:04 -141.391250 0.537543 BFGS: 131 09:27:04 -141.417801 0.535431 BFGS: 132 09:27:04 -141.444297 0.533527 BFGS: 133 09:27:04 -141.470721 0.531811 BFGS: 134 09:27:04 -141.497080 0.530158 BFGS: 135 09:27:04 -141.523388 0.528527 BFGS: 136 09:27:04 -141.549645 0.526913 BFGS: 137 09:27:05 -141.575854 0.525312 BFGS: 138 09:27:05 -141.602014 0.523723 BFGS: 139 09:27:05 -141.628129 0.522142 BFGS: 140 09:27:05 -141.654198 0.520571 BFGS: 141 09:27:05 -141.680222 0.519007 BFGS: 142 09:27:05 -141.706202 0.517449 BFGS: 143 09:27:05 -141.732139 0.515898 BFGS: 144 09:27:05 -141.758033 0.514352 BFGS: 145 09:27:06 -141.783885 0.512810 BFGS: 146 09:27:06 -141.809693 0.511184 BFGS: 147 09:27:06 -141.835473 0.509553 BFGS: 148 09:27:06 -141.861213 0.507928 BFGS: 149 09:27:06 -141.886914 0.506306 BFGS: 150 09:27:06 -141.912574 0.504687 BFGS: 151 09:27:06 -141.938192 0.503071 BFGS: 152 09:27:07 -141.963769 0.501458 BFGS: 153 09:27:07 -141.989305 0.499846 BFGS: 154 09:27:07 -142.014798 0.498236 BFGS: 155 09:27:07 -142.040250 0.496627 BFGS: 156 09:27:07 -142.065658 0.495018 BFGS: 157 09:27:07 -142.091025 0.493411 BFGS: 158 09:27:07 -142.116348 0.491803 BFGS: 159 09:27:07 -142.141628 0.490196 BFGS: 160 09:27:08 -142.166864 0.488588 BFGS: 161 09:27:08 -142.192057 0.486979 BFGS: 162 09:27:08 -142.217206 0.485369 BFGS: 163 09:27:08 -142.242311 0.483758 BFGS: 164 09:27:08 -142.267371 0.482146 BFGS: 165 09:27:08 -142.292387 0.480531 BFGS: 166 09:27:08 -142.317358 0.478914 BFGS: 167 09:27:09 -142.342284 0.477295 BFGS: 168 09:27:09 -142.367164 0.475673 BFGS: 169 09:27:09 -142.391998 0.474048 BFGS: 170 09:27:09 -142.416786 0.472420 BFGS: 171 09:27:09 -142.441528 0.470789 BFGS: 172 09:27:09 -142.466222 0.469154 BFGS: 173 09:27:09 -142.490869 0.467514 BFGS: 174 09:27:09 -142.515469 0.465871 BFGS: 175 09:27:09 -142.540021 0.464223 BFGS: 176 09:27:09 -142.564524 0.462571 BFGS: 177 09:27:10 -142.588972 0.460788 BFGS: 178 09:27:10 -142.613405 0.458915 BFGS: 179 09:27:10 -142.637794 0.457019 BFGS: 180 09:27:10 -142.662133 0.455112 BFGS: 181 09:27:10 -142.686421 0.453196 BFGS: 182 09:27:10 -142.710656 0.451273 BFGS: 183 09:27:10 -142.734836 0.449343 BFGS: 184 09:27:10 -142.758962 0.447405 BFGS: 185 09:27:10 -142.783031 0.445461 BFGS: 186 09:27:11 -142.807042 0.443510 BFGS: 187 09:27:11 -142.830995 0.441552 BFGS: 188 09:27:11 -142.854889 0.439587 BFGS: 189 09:27:11 -142.878723 0.437616 BFGS: 190 09:27:11 -142.902496 0.435638 BFGS: 191 09:27:11 -142.926207 0.433652 BFGS: 192 09:27:11 -142.949856 0.431660 BFGS: 193 09:27:11 -142.973442 0.429660 BFGS: 194 09:27:11 -142.996964 0.427653 BFGS: 195 09:27:11 -143.020422 0.425638 BFGS: 196 09:27:12 -143.043815 0.423616 BFGS: 197 09:27:12 -143.067142 0.421585 BFGS: 198 09:27:12 -143.090403 0.419547 BFGS: 199 09:27:12 -143.113598 0.417501 BFGS: 200 09:27:12 -143.136725 0.415447 BFGS: 201 09:27:12 -143.159784 0.413384 BFGS: 202 09:27:12 -143.182774 0.411313 BFGS: 203 09:27:12 -143.205696 0.409234 BFGS: 204 09:27:13 -143.228548 0.407146 BFGS: 205 09:27:13 -143.251329 0.405049 BFGS: 206 09:27:13 -143.274040 0.402943 BFGS: 207 09:27:13 -143.296680 0.400829 BFGS: 208 09:27:13 -143.319248 0.398705 BFGS: 209 09:27:13 -143.341743 0.396572 BFGS: 210 09:27:13 -143.364165 0.394431 BFGS: 211 09:27:13 -143.386514 0.392280 BFGS: 212 09:27:13 -143.408789 0.390120 BFGS: 213 09:27:13 -143.430990 0.387951 BFGS: 214 09:27:14 -143.453115 0.385772 BFGS: 215 09:27:14 -143.475165 0.383584 BFGS: 216 09:27:14 -143.497139 0.381387 BFGS: 217 09:27:14 -143.519036 0.379180 BFGS: 218 09:27:14 -143.540856 0.376964 BFGS: 219 09:27:14 -143.562599 0.374738 BFGS: 220 09:27:14 -143.584263 0.372503 BFGS: 221 09:27:14 -143.605849 0.370258 BFGS: 222 09:27:14 -143.627355 0.368004 BFGS: 223 09:27:15 -143.648782 0.365741 BFGS: 224 09:27:15 -143.670129 0.363468 BFGS: 225 09:27:15 -143.691395 0.361186 BFGS: 226 09:27:15 -143.712580 0.358894 BFGS: 227 09:27:15 -143.733684 0.356594 BFGS: 228 09:27:15 -143.754705 0.354283 BFGS: 229 09:27:15 -143.775644 0.351964 BFGS: 230 09:27:15 -143.796499 0.349636 BFGS: 231 09:27:15 -143.817271 0.347298 BFGS: 232 09:27:16 -143.837960 0.344951 BFGS: 233 09:27:16 -143.858563 0.342596 BFGS: 234 09:27:16 -143.879082 0.340231 BFGS: 235 09:27:16 -143.899515 0.337858 BFGS: 236 09:27:16 -143.919862 0.335476 BFGS: 237 09:27:16 -143.940123 0.333085 BFGS: 238 09:27:16 -143.960285 0.330689 BFGS: 239 09:27:16 -143.980337 0.328287 BFGS: 240 09:27:17 -144.000293 0.325874 BFGS: 241 09:27:17 -144.020152 0.323452 BFGS: 242 09:27:17 -144.039916 0.321023 BFGS: 243 09:27:17 -144.059584 0.318586 BFGS: 244 09:27:17 -144.079156 0.316141 BFGS: 245 09:27:17 -144.098632 0.313690 BFGS: 246 09:27:17 -144.118011 0.311231 BFGS: 247 09:27:17 -144.137294 0.308764 BFGS: 248 09:27:17 -144.156480 0.306291 BFGS: 249 09:27:18 -144.175569 0.303810 BFGS: 250 09:27:18 -144.194561 0.301323 BFGS: 251 09:27:18 -144.213455 0.298829 BFGS: 252 09:27:18 -144.232252 0.296329 BFGS: 253 09:27:18 -144.250950 0.293823 BFGS: 254 09:27:18 -144.269550 0.291310 BFGS: 255 09:27:18 -144.288052 0.288791 BFGS: 256 09:27:18 -144.306454 0.286267 BFGS: 257 09:27:18 -144.324757 0.283737 BFGS: 258 09:27:19 -144.342961 0.281201 BFGS: 259 09:27:19 -144.361065 0.278661 BFGS: 260 09:27:19 -144.379069 0.276115 BFGS: 261 09:27:19 -144.396972 0.273565 BFGS: 262 09:27:19 -144.414775 0.271010 BFGS: 263 09:27:19 -144.432477 0.268451 BFGS: 264 09:27:19 -144.450077 0.265888 BFGS: 265 09:27:19 -144.467576 0.263321 BFGS: 266 09:27:19 -144.484973 0.260751 BFGS: 267 09:27:20 -144.502268 0.258177 BFGS: 268 09:27:20 -144.519460 0.255600 BFGS: 269 09:27:20 -144.536550 0.253020 BFGS: 270 09:27:20 -144.553537 0.250437 BFGS: 271 09:27:20 -144.570420 0.247852 BFGS: 272 09:27:20 -144.587200 0.245265 BFGS: 273 09:27:20 -144.603876 0.242676 BFGS: 274 09:27:20 -144.620447 0.240085 BFGS: 275 09:27:20 -144.636915 0.237492 BFGS: 276 09:27:21 -144.653277 0.234899 BFGS: 277 09:27:21 -144.669535 0.232305 BFGS: 278 09:27:21 -144.685687 0.229710 BFGS: 279 09:27:21 -144.701734 0.227114 BFGS: 280 09:27:21 -144.717676 0.224519 BFGS: 281 09:27:21 -144.733511 0.221924 BFGS: 282 09:27:21 -144.749240 0.219329 BFGS: 283 09:27:21 -144.764863 0.216735 BFGS: 284 09:27:21 -144.780379 0.214141 BFGS: 285 09:27:22 -144.795788 0.211550 BFGS: 286 09:27:22 -144.811090 0.208959 BFGS: 287 09:27:22 -144.826284 0.206371 BFGS: 288 09:27:22 -144.841371 0.203785 BFGS: 289 09:27:22 -144.856351 0.201201 BFGS: 290 09:27:22 -144.871222 0.198620 BFGS: 291 09:27:22 -144.885986 0.196042 BFGS: 292 09:27:22 -144.900642 0.193468 BFGS: 293 09:27:22 -144.915189 0.190897 BFGS: 294 09:27:23 -144.929628 0.190566 BFGS: 295 09:27:23 -144.943958 0.191579 BFGS: 296 09:27:23 -144.958180 0.192585 BFGS: 297 09:27:23 -144.972293 0.193585 BFGS: 298 09:27:23 -144.986297 0.194580 BFGS: 299 09:27:23 -145.000190 0.195573 BFGS: 300 09:27:23 -145.013987 0.196553 BFGS: 301 09:27:23 -145.027680 0.197526 BFGS: 302 09:27:23 -145.041270 0.198491 BFGS: 303 09:27:24 -145.054756 0.199448 BFGS: 304 09:27:24 -145.068138 0.200397 BFGS: 305 09:27:24 -145.081416 0.201339 BFGS: 306 09:27:24 -145.094591 0.202273 BFGS: 307 09:27:24 -145.107663 0.203199 BFGS: 308 09:27:24 -145.120632 0.204117 BFGS: 309 09:27:24 -145.133498 0.205026 BFGS: 310 09:27:24 -145.146263 0.205928 BFGS: 311 09:27:24 -145.158926 0.206822 BFGS: 312 09:27:25 -145.171488 0.207707 BFGS: 313 09:27:25 -145.183951 0.208583 BFGS: 314 09:27:25 -145.196314 0.209451 BFGS: 315 09:27:25 -145.208579 0.210309 BFGS: 316 09:27:25 -145.220747 0.211159 BFGS: 317 09:27:25 -145.232819 0.211999 BFGS: 318 09:27:25 -145.244797 0.212830 BFGS: 319 09:27:25 -145.256683 0.213651 BFGS: 320 09:27:25 -145.268478 0.214461 BFGS: 321 09:27:25 -145.280184 0.215261 BFGS: 322 09:27:26 -145.291804 0.216050 BFGS: 323 09:27:26 -145.303341 0.216828 BFGS: 324 09:27:26 -145.314797 0.217594 BFGS: 325 09:27:26 -145.326177 0.218347 BFGS: 326 09:27:26 -145.337484 0.219088 BFGS: 327 09:27:26 -145.348722 0.219814 BFGS: 328 09:27:26 -145.359896 0.220527 BFGS: 329 09:27:27 -145.371013 0.221224 BFGS: 330 09:27:27 -145.382078 0.221905 BFGS: 331 09:27:27 -145.393100 0.222569 BFGS: 332 09:27:27 -145.404087 0.223214 BFGS: 333 09:27:27 -145.415050 0.223839 BFGS: 334 09:27:27 -145.425999 0.224442 BFGS: 335 09:27:27 -145.436949 0.225022 BFGS: 336 09:27:27 -145.447917 0.225574 BFGS: 337 09:27:27 -145.458921 0.226098 BFGS: 338 09:27:28 -145.469987 0.226588 BFGS: 339 09:27:28 -145.481142 0.227041 BFGS: 340 09:27:28 -145.492423 0.227450 BFGS: 341 09:27:28 -145.503877 0.227787 BFGS: 342 09:27:28 -145.515563 0.228030 BFGS: 343 09:27:28 -145.527550 0.228202 BFGS: 344 09:27:28 -145.539941 0.228284 BFGS: 345 09:27:28 -145.552887 0.228249 BFGS: 346 09:27:29 -145.566619 0.228050 BFGS: 347 09:27:29 -145.581523 0.227610 BFGS: 348 09:27:29 -145.598338 0.226765 BFGS: 349 09:27:29 -145.612315 0.225671 BFGS: 350 09:27:29 -145.624513 0.224343 BFGS: 351 09:27:29 -145.635847 0.222786 BFGS: 352 09:27:29 -145.646856 0.221017 BFGS: 353 09:27:29 -145.657820 0.219052 BFGS: 354 09:27:29 -145.668862 0.216909 BFGS: 355 09:27:30 -145.680014 0.214603 BFGS: 356 09:27:30 -145.691262 0.212146 BFGS: 357 09:27:30 -145.701427 0.209822 BFGS: 358 09:27:30 -145.710833 0.207591 BFGS: 359 09:27:30 -145.719686 0.205425 BFGS: 360 09:27:30 -145.728112 0.203305 BFGS: 361 09:27:30 -145.736197 0.201216 BFGS: 362 09:27:30 -145.743999 0.199148 BFGS: 363 09:27:30 -145.751564 0.197094 BFGS: 364 09:27:30 -145.758927 0.195046 BFGS: 365 09:27:31 -145.766117 0.192999 BFGS: 366 09:27:31 -145.773159 0.190949 BFGS: 367 09:27:31 -145.780075 0.188891 BFGS: 368 09:27:31 -145.786888 0.186817 BFGS: 369 09:27:31 -145.793616 0.184686 BFGS: 370 09:27:31 -145.800280 0.182537 BFGS: 371 09:27:31 -145.806906 0.180365 BFGS: 372 09:27:31 -145.813517 0.178165 BFGS: 373 09:27:31 -145.820140 0.175933 BFGS: 374 09:27:32 -145.826803 0.175509 BFGS: 375 09:27:32 -145.833538 0.179575 BFGS: 376 09:27:32 -145.840380 0.183673 BFGS: 377 09:27:32 -145.847368 0.187808 BFGS: 378 09:27:32 -145.854546 0.191987 BFGS: 379 09:27:32 -145.861964 0.196218 BFGS: 380 09:27:32 -145.869677 0.200510 BFGS: 381 09:27:33 -145.877751 0.204873 BFGS: 382 09:27:33 -145.886260 0.209319 BFGS: 383 09:27:33 -145.895043 0.213732 BFGS: 384 09:27:33 -145.903872 0.217968 BFGS: 385 09:27:33 -145.912799 0.222028 BFGS: 386 09:27:33 -145.921868 0.225911 BFGS: 387 09:27:33 -145.931115 0.229620 BFGS: 388 09:27:33 -145.940575 0.233158 BFGS: 389 09:27:34 -145.950272 0.236529 BFGS: 390 09:27:34 -145.960230 0.239738 BFGS: 391 09:27:34 -145.970463 0.242790 BFGS: 392 09:27:34 -145.980986 0.245691 BFGS: 393 09:27:34 -145.991807 0.248446 BFGS: 394 09:27:34 -146.002933 0.251060 BFGS: 395 09:27:34 -146.014366 0.253541 BFGS: 396 09:27:34 -146.026107 0.255893 BFGS: 397 09:27:34 -146.038158 0.258121 BFGS: 398 09:27:34 -146.050515 0.260232 BFGS: 399 09:27:35 -146.063175 0.262229 BFGS: 400 09:27:35 -146.076136 0.264118 BFGS: 401 09:27:35 -146.089392 0.265902 BFGS: 402 09:27:35 -146.102939 0.267587 BFGS: 403 09:27:35 -146.116770 0.269175 BFGS: 404 09:27:35 -146.130881 0.270671 BFGS: 405 09:27:35 -146.145264 0.272078 BFGS: 406 09:27:35 -146.159915 0.273398 BFGS: 407 09:27:36 -146.174826 0.274636 BFGS: 408 09:27:36 -146.189992 0.275793 BFGS: 409 09:27:36 -146.205406 0.276873 BFGS: 410 09:27:36 -146.221062 0.277877 BFGS: 411 09:27:36 -146.236960 0.278809 BFGS: 412 09:27:36 -146.253059 0.279687 BFGS: 413 09:27:37 -146.269344 0.280498 BFGS: 414 09:27:37 -146.285811 0.281251 BFGS: 415 09:27:37 -146.302458 0.281948 BFGS: 416 09:27:37 -146.319282 0.282589 BFGS: 417 09:27:37 -146.336280 0.283177 BFGS: 418 09:27:37 -146.353447 0.283711 BFGS: 419 09:27:37 -146.370780 0.284192 BFGS: 420 09:27:37 -146.388275 0.284622 BFGS: 421 09:27:38 -146.405926 0.285001 BFGS: 422 09:27:38 -146.423731 0.285329 BFGS: 423 09:27:38 -146.441683 0.285609 BFGS: 424 09:27:38 -146.459779 0.285840 BFGS: 425 09:27:38 -146.478013 0.286023 BFGS: 426 09:27:38 -146.496381 0.286158 BFGS: 427 09:27:38 -146.514878 0.286248 BFGS: 428 09:27:38 -146.533498 0.286291 BFGS: 429 09:27:38 -146.552238 0.286290 BFGS: 430 09:27:38 -146.571093 0.286244 BFGS: 431 09:27:39 -146.590056 0.286154 BFGS: 432 09:27:39 -146.609124 0.286021 BFGS: 433 09:27:39 -146.628292 0.285845 BFGS: 434 09:27:39 -146.647555 0.285626 BFGS: 435 09:27:39 -146.666907 0.285366 BFGS: 436 09:27:39 -146.686345 0.285065 BFGS: 437 09:27:39 -146.705863 0.284723 BFGS: 438 09:27:39 -146.725457 0.284341 BFGS: 439 09:27:40 -146.745122 0.283919 BFGS: 440 09:27:40 -146.764852 0.283458 BFGS: 441 09:27:40 -146.784645 0.282958 BFGS: 442 09:27:40 -146.804252 0.282427 BFGS: 443 09:27:40 -146.823656 0.281865 BFGS: 444 09:27:40 -146.842862 0.281274 BFGS: 445 09:27:40 -146.861880 0.280656 BFGS: 446 09:27:41 -146.880714 0.280010 BFGS: 447 09:27:41 -146.899372 0.279339 BFGS: 448 09:27:41 -146.917859 0.278642 BFGS: 449 09:27:41 -146.936180 0.277921 BFGS: 450 09:27:41 -146.954340 0.277176 BFGS: 451 09:27:41 -146.972343 0.276409 BFGS: 452 09:27:41 -146.990195 0.275620 BFGS: 453 09:27:42 -147.007898 0.274809 BFGS: 454 09:27:42 -147.025457 0.273977 BFGS: 455 09:27:42 -147.042875 0.273125 BFGS: 456 09:27:42 -147.060155 0.272253 BFGS: 457 09:27:42 -147.077300 0.271363 BFGS: 458 09:27:42 -147.094314 0.270454 BFGS: 459 09:27:42 -147.111198 0.269527 BFGS: 460 09:27:42 -147.127955 0.268582 BFGS: 461 09:27:43 -147.144587 0.267621 BFGS: 462 09:27:43 -147.161097 0.266642 BFGS: 463 09:27:43 -147.177487 0.265648 BFGS: 464 09:27:43 -147.193758 0.264638 BFGS: 465 09:27:43 -147.209912 0.263613 BFGS: 466 09:27:43 -147.225952 0.262572 BFGS: 467 09:27:43 -147.241878 0.261517 BFGS: 468 09:27:43 -147.257691 0.260448 BFGS: 469 09:27:43 -147.273394 0.259365 BFGS: 470 09:27:43 -147.288988 0.258269 BFGS: 471 09:27:43 -147.304474 0.257159 BFGS: 472 09:27:43 -147.319852 0.256036 BFGS: 473 09:27:43 -147.335125 0.254901 BFGS: 474 09:27:43 -147.350293 0.253753 BFGS: 475 09:27:43 -147.365356 0.252594 BFGS: 476 09:27:44 -147.380317 0.251422 BFGS: 477 09:27:44 -147.395175 0.250239 BFGS: 478 09:27:44 -147.409932 0.249045 BFGS: 479 09:27:44 -147.424588 0.247840 BFGS: 480 09:27:44 -147.439143 0.246624 BFGS: 481 09:27:44 -147.453600 0.245397 BFGS: 482 09:27:44 -147.467957 0.244160 BFGS: 483 09:27:44 -147.482216 0.242913 BFGS: 484 09:27:44 -147.496377 0.241656 BFGS: 485 09:27:44 -147.510441 0.240389 BFGS: 486 09:27:44 -147.524408 0.239112 BFGS: 487 09:27:44 -147.538278 0.237827 BFGS: 488 09:27:45 -147.552053 0.236532 BFGS: 489 09:27:45 -147.565732 0.235228 BFGS: 490 09:27:45 -147.579315 0.233915 BFGS: 491 09:27:45 -147.592803 0.232594 BFGS: 492 09:27:45 -147.606196 0.231264 BFGS: 493 09:27:45 -147.619495 0.229925 BFGS: 494 09:27:45 -147.632700 0.228579 BFGS: 495 09:27:45 -147.645810 0.227224 BFGS: 496 09:27:45 -147.658827 0.225862 BFGS: 497 09:27:45 -147.671750 0.224492 BFGS: 498 09:27:45 -147.684579 0.223114 BFGS: 499 09:27:46 -147.697315 0.221729 BFGS: 500 09:27:46 -147.709958 0.220336 BFGS: 501 09:27:46 -147.722508 0.218936 BFGS: 502 09:27:46 -147.734964 0.217529 BFGS: 503 09:27:46 -147.747328 0.216115 BFGS: 504 09:27:46 -147.759599 0.214694 BFGS: 505 09:27:46 -147.771777 0.213267 BFGS: 506 09:27:46 -147.783863 0.211832 BFGS: 507 09:27:46 -147.795856 0.210392 BFGS: 508 09:27:46 -147.807756 0.208944 BFGS: 509 09:27:46 -147.819564 0.207490 BFGS: 510 09:27:47 -147.831279 0.206031 BFGS: 511 09:27:47 -147.842901 0.204564 BFGS: 512 09:27:47 -147.854431 0.203092 BFGS: 513 09:27:47 -147.865869 0.201614 BFGS: 514 09:27:47 -147.877214 0.200130 BFGS: 515 09:27:47 -147.888466 0.198640 BFGS: 516 09:27:47 -147.899626 0.197145 BFGS: 517 09:27:47 -147.910693 0.195644 BFGS: 518 09:27:47 -147.921667 0.194137 BFGS: 519 09:27:47 -147.932548 0.192625 BFGS: 520 09:27:47 -147.943337 0.191107 BFGS: 521 09:27:48 -147.954033 0.189585 BFGS: 522 09:27:48 -147.964636 0.188057 BFGS: 523 09:27:48 -147.975146 0.186523 BFGS: 524 09:27:48 -147.985563 0.184985 BFGS: 525 09:27:48 -147.995887 0.183442 BFGS: 526 09:27:48 -148.006118 0.181893 BFGS: 527 09:27:48 -148.016256 0.180340 BFGS: 528 09:27:48 -148.026300 0.178782 BFGS: 529 09:27:48 -148.036251 0.177220 BFGS: 530 09:27:48 -148.046108 0.175652 BFGS: 531 09:27:48 -148.055871 0.174080 BFGS: 532 09:27:49 -148.065541 0.172504 BFGS: 533 09:27:49 -148.075118 0.170923 BFGS: 534 09:27:49 -148.084600 0.169337 BFGS: 535 09:27:49 -148.093988 0.167747 BFGS: 536 09:27:49 -148.103283 0.166153 BFGS: 537 09:27:49 -148.112482 0.164552 BFGS: 538 09:27:49 -148.121587 0.162943 BFGS: 539 09:27:49 -148.130594 0.161330 BFGS: 540 09:27:49 -148.139505 0.159711 BFGS: 541 09:27:49 -148.148319 0.158088 BFGS: 542 09:27:50 -148.157036 0.156459 BFGS: 543 09:27:50 -148.165656 0.154825 BFGS: 544 09:27:50 -148.174178 0.153186 BFGS: 545 09:27:50 -148.182603 0.151542 BFGS: 546 09:27:50 -148.190930 0.149898 BFGS: 547 09:27:50 -148.199157 0.148247 BFGS: 548 09:27:50 -148.207284 0.146590 BFGS: 549 09:27:50 -148.215311 0.144928 BFGS: 550 09:27:50 -148.223237 0.143261 BFGS: 551 09:27:51 -148.231062 0.141587 BFGS: 552 09:27:51 -148.238787 0.139906 BFGS: 553 09:27:51 -148.246411 0.138220 BFGS: 554 09:27:51 -148.253934 0.136528 BFGS: 555 09:27:51 -148.261357 0.134831 BFGS: 556 09:27:51 -148.268678 0.133128 BFGS: 557 09:27:51 -148.275899 0.131420 BFGS: 558 09:27:51 -148.283020 0.129707 BFGS: 559 09:27:51 -148.290039 0.127990 BFGS: 560 09:27:52 -148.296958 0.126268 BFGS: 561 09:27:52 -148.303776 0.124541 BFGS: 562 09:27:52 -148.310493 0.122810 BFGS: 563 09:27:52 -148.317110 0.121075 BFGS: 564 09:27:52 -148.323626 0.119335 BFGS: 565 09:27:52 -148.330041 0.117592 BFGS: 566 09:27:52 -148.336355 0.115844 BFGS: 567 09:27:52 -148.342568 0.114093 BFGS: 568 09:27:52 -148.348681 0.112338 BFGS: 569 09:27:53 -148.354692 0.110579 BFGS: 570 09:27:53 -148.360603 0.108817 BFGS: 571 09:27:53 -148.366413 0.107051 BFGS: 572 09:27:53 -148.372122 0.105281 BFGS: 573 09:27:53 -148.377729 0.103509 BFGS: 574 09:27:53 -148.383236 0.101733 BFGS: 575 09:27:53 -148.388642 0.099954 BFGS: 576 09:27:53 -148.393947 0.098171 BFGS: 577 09:27:54 -148.399150 0.096386 BFGS: 578 09:27:54 -148.404253 0.094597 BFGS: 579 09:27:54 -148.409254 0.092806 BFGS: 580 09:27:54 -148.414155 0.091011 BFGS: 581 09:27:54 -148.418954 0.089214 BFGS: 582 09:27:54 -148.423652 0.087414 BFGS: 583 09:27:54 -148.428249 0.085611 BFGS: 584 09:27:54 -148.432745 0.083805 BFGS: 585 09:27:54 -148.437139 0.081997 BFGS: 586 09:27:54 -148.441433 0.080186 BFGS: 587 09:27:55 -148.445625 0.078372 BFGS: 588 09:27:55 -148.449716 0.076556 BFGS: 589 09:27:55 -148.453706 0.074738 BFGS: 590 09:27:55 -148.457594 0.072917 BFGS: 591 09:27:55 -148.461382 0.071096 BFGS: 592 09:27:55 -148.465066 0.069273 BFGS: 593 09:27:55 -148.468648 0.067446 BFGS: 594 09:27:55 -148.472128 0.065615 BFGS: 595 09:27:55 -148.475505 0.063780 BFGS: 596 09:27:55 -148.478780 0.061941 BFGS: 597 09:27:55 -148.481952 0.060099 BFGS: 598 09:27:55 -148.485022 0.058253 BFGS: 599 09:27:56 -148.487990 0.056406 BFGS: 600 09:27:56 -148.490853 0.054567 BFGS: 601 09:27:56 -148.493610 0.052715 BFGS: 602 09:27:56 -148.496260 0.050855 BFGS: 603 09:27:56 -148.498804 0.048985 BFGS: 604 09:27:56 -148.501243 0.047107 BFGS: 605 09:27:56 -148.503577 0.045222 BFGS: 606 09:27:56 -148.505806 0.043329 BFGS: 607 09:27:56 -148.507929 0.041430 BFGS: 608 09:27:56 -148.509948 0.039523 BFGS: 609 09:27:56 -148.511863 0.037610 BFGS: 610 09:27:57 -148.513673 0.035691 BFGS: 611 09:27:57 -148.515380 0.033766 BFGS: 612 09:27:57 -148.516983 0.031834 BFGS: 613 09:27:57 -148.518482 0.029897 BFGS: 614 09:27:57 -148.519878 0.027953 BFGS: 615 09:27:57 -148.521170 0.026004 BFGS: 616 09:27:57 -148.522360 0.024048 BFGS: 617 09:27:57 -148.523448 0.022086 BFGS: 618 09:27:57 -148.524432 0.020117 BFGS: 619 09:27:57 -148.525315 0.018141 BFGS: 620 09:27:58 -148.526097 0.016157 BFGS: 621 09:27:58 -148.526776 0.014165 BFGS: 622 09:27:58 -148.527355 0.012163 BFGS: 623 09:27:58 -148.527834 0.010149 BFGS: 624 09:27:58 -148.528212 0.008122 BFGS: 625 09:27:58 -148.528491 0.006078 BFGS: 626 09:27:58 -148.528672 0.004008 BFGS: 627 09:27:58 -148.528758 0.001891 BFGS: 628 09:27:58 -148.528773 0.001773 BFGS: 629 09:27:58 -148.528788 0.001591 BFGS: 630 09:27:58 -148.528824 0.001020 BFGS: 631 09:27:59 -148.528856 0.000994 BFGS: 632 09:27:59 -148.528871 0.001044 BFGS: 633 09:27:59 -148.528873 0.001007 BFGS: 634 09:27:59 -148.528874 0.000931 BFGS: 635 09:27:59 -148.528875 0.000756 BFGS: 636 09:27:59 -148.528876 0.000476 BFGS: 637 09:27:59 -148.528877 0.000480 BFGS: 638 09:27:59 -148.528877 0.000452 BFGS: 639 09:27:59 -148.528878 0.000369 BFGS: 640 09:27:59 -148.528878 0.000212 BFGS: 641 09:27:59 -148.528879 0.000147 BFGS: 642 09:28:00 -148.528879 0.000111 BFGS: 643 09:28:00 -148.528879 0.000076 BFGS: 644 09:28:00 -148.528879 0.000048 BFGS: 645 09:28:00 -148.528879 0.000029 BFGS: 646 09:28:00 -148.528879 0.000014 BFGS: 647 09:28:00 -148.528879 0.000013 BFGS: 648 09:28:00 -148.528879 0.000009 BFGS: 649 09:28:00 -148.528879 0.000004 BFGS: 650 09:28:00 -148.528879 0.000001 BFGS: 651 09:28:00 -148.528879 0.000000 BFGS: 652 09:28:00 -148.528879 0.000000 BFGS: 653 09:28:00 -148.528879 0.000000 Minimization converged after 653 steps. Maximum force component: 5.587704997473298e-09 eV/Angstrom Maximum stress component: 3.5266811506872936e-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 2.26483701e-31 0.00000000e+00] [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] [1.00000000e+00 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] [9.95311445e-17 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] [1.00000000e+00 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] [0.00000000e+00 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] [1.00000000e+00 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] [9.70428659e-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([[17.847246187889617, -1.057738317603283e-16, 4.57521982292707e-16], [-8.92362309394481, 15.45616858630717, 8.152790976220252e-16], [1.931832412225403e-15, 3.5494385734084867e-15, 9.892410659998264]]) forces = [[ 6.35510181e-31 -8.46719940e-32 -4.33540890e-30] [-9.77707971e-31 2.03212786e-30 1.73416356e-30] [-3.91083188e-31 -6.77375952e-31 1.73416356e-30] [ 3.91083188e-31 -6.77375952e-31 3.46832712e-30] [ 4.88853986e-32 8.46719940e-32 5.41926113e-31] [ 2.59092612e-30 -1.52409589e-30 -3.46832712e-30] [ 2.34649913e-30 -6.36131990e-46 -1.73416356e-30] [ 1.38101251e-30 -2.03212786e-30 1.95093401e-30] [ 4.69299826e-30 -6.77375952e-31 7.45513790e-47] [ 1.36879116e-30 -2.37081583e-30 3.46832712e-30] [-1.41767656e-30 8.46719940e-32 2.16770445e-30] [ 2.73758232e-30 -2.03212786e-30 1.73416356e-30] [ 7.82166377e-31 -1.56019856e-45 -4.33540890e-30] [-9.77707971e-31 2.03212786e-30 1.73416356e-30] [-3.91083188e-31 -6.77375952e-31 1.73416356e-30] [ 3.91083188e-31 -6.77375952e-31 3.46832712e-30] [ 8.46637259e-47 1.55556296e-46 4.33540890e-31] [ 2.34649913e-30 -1.35475190e-30 -3.46832712e-30] [ 7.03668152e-10 -4.17037317e-27 1.80378933e-26] [-3.51834076e-10 6.09394495e-10 3.21447420e-26] [-3.51834076e-10 -6.09394495e-10 -5.01837191e-26] [ 7.03668152e-10 -4.17376005e-27 1.80386249e-26] [-3.51834076e-10 6.09394495e-10 3.21442272e-26] [-3.51834076e-10 -6.09394495e-10 -5.01828520e-26] [ 7.03668152e-10 -4.17172792e-27 1.80377578e-26] [-3.51834076e-10 6.09394495e-10 3.21446607e-26] [-3.51834076e-10 -6.09394495e-10 -5.01837259e-26] [-7.03668152e-10 4.17172792e-27 -1.80379746e-26] [ 3.51834076e-10 -6.09394495e-10 -3.21444981e-26] [ 3.51834076e-10 6.09394495e-10 5.01835553e-26] [-7.03668152e-10 4.17037317e-27 -1.80392752e-26] [ 3.51834076e-10 -6.09394495e-10 -3.21430891e-26] [ 3.51834076e-10 6.09394495e-10 5.01847217e-26] [-7.03668152e-10 4.17172792e-27 -1.80385978e-26] [ 3.51834076e-10 -6.09394495e-10 -3.21444439e-26] [ 3.51834076e-10 6.09394495e-10 5.01833940e-26] [-4.55446210e-10 2.69959494e-27 -1.16690602e-26] [ 2.27723105e-10 -3.94427988e-10 -2.08093326e-26] [ 2.27723105e-10 3.94427988e-10 3.24837037e-26] [-4.55446210e-10 2.69891756e-27 -1.16694937e-26] [ 2.27723105e-10 -3.94427988e-10 -2.08078152e-26] [ 2.27723105e-10 3.94427988e-10 3.24859798e-26] [-4.55446210e-10 2.69857887e-27 -1.16772975e-26] [ 2.27723105e-10 -3.94427988e-10 -2.08086823e-26] [ 2.27723105e-10 3.94427988e-10 3.24859798e-26] [ 4.55446210e-10 -2.70061100e-27 1.16790316e-26] [-2.27723105e-10 3.94427988e-10 2.08104164e-26] [-2.27723105e-10 -3.94427988e-10 -3.24885810e-26] [ 4.55446210e-10 -2.69874822e-27 1.16798987e-26] [-2.27723105e-10 3.94427988e-10 2.08086823e-26] [-2.27723105e-10 -3.94427988e-10 -3.24881475e-26] [ 4.55446210e-10 -2.69993363e-27 1.16788149e-26] [-2.27723105e-10 3.94427988e-10 2.08108500e-26] [-2.27723105e-10 -3.94427988e-10 -3.24885268e-26] [ 6.61861270e-11 -3.92005955e-28 1.69662910e-27] [-3.30930635e-11 5.73188674e-11 3.02355331e-27] [-3.30930635e-11 -5.73188674e-11 -4.71993854e-27] [ 6.61861270e-11 -3.92259971e-28 1.69649362e-27] [-3.30930635e-11 5.73188674e-11 3.02344831e-27] [-3.30930635e-11 -5.73188674e-11 -4.71993854e-27] [ 6.61861270e-11 -3.92259971e-28 1.69665620e-27] [-3.30930635e-11 5.73188674e-11 3.02322815e-27] [-3.30930635e-11 -5.73188674e-11 -4.72010112e-27] [-6.61861270e-11 3.92005955e-28 -1.69676458e-27] [ 3.30930635e-11 -5.73188674e-11 -3.02344493e-27] [ 3.30930635e-11 5.73188674e-11 4.72026370e-27] [-6.61861270e-11 3.92768003e-28 -1.69662910e-27] [ 3.30930635e-11 -5.73188674e-11 -3.02322815e-27] [ 3.30930635e-11 5.73188674e-11 4.71994236e-27] [-6.61861270e-11 3.91921283e-28 -1.69671039e-27] [ 3.30930635e-11 -5.73188674e-11 -3.02366170e-27] [ 3.30930635e-11 5.73188674e-11 4.72010112e-27] [-4.67292067e-10 -4.71461486e-10 5.58770500e-09] [ 6.41943657e-10 -1.68956058e-10 5.58770500e-09] [-1.74651590e-10 6.40417544e-10 5.58770500e-09] [-1.74651590e-10 -6.40417544e-10 -5.58770500e-09] [-4.67292067e-10 4.71461486e-10 -5.58770500e-09] [ 6.41943657e-10 1.68956058e-10 -5.58770500e-09] [-4.67292067e-10 -4.71461486e-10 5.58770500e-09] [ 6.41943657e-10 -1.68956058e-10 5.58770500e-09] [-1.74651590e-10 6.40417544e-10 5.58770500e-09] [-1.74651590e-10 -6.40417544e-10 -5.58770500e-09] [-4.67292067e-10 4.71461486e-10 -5.58770500e-09] [ 6.41943657e-10 1.68956058e-10 -5.58770500e-09] [-4.67292067e-10 -4.71461486e-10 5.58770500e-09] [ 6.41943657e-10 -1.68956058e-10 5.58770500e-09] [-1.74651590e-10 6.40417544e-10 5.58770500e-09] [-1.74651590e-10 -6.40417544e-10 -5.58770500e-09] [-4.67292067e-10 4.71461486e-10 -5.58770500e-09] [ 6.41943657e-10 1.68956058e-10 -5.58770500e-09] [ 4.67292067e-10 4.71461486e-10 -5.58770500e-09] [-6.41943657e-10 1.68956058e-10 -5.58770500e-09] [ 1.74651590e-10 -6.40417544e-10 -5.58770500e-09] [ 1.74651590e-10 6.40417544e-10 5.58770500e-09] [ 4.67292067e-10 -4.71461486e-10 5.58770500e-09] [-6.41943657e-10 -1.68956058e-10 5.58770500e-09] [ 4.67292067e-10 4.71461486e-10 -5.58770500e-09] [-6.41943657e-10 1.68956058e-10 -5.58770500e-09] [ 1.74651590e-10 -6.40417544e-10 -5.58770500e-09] [ 1.74651590e-10 6.40417544e-10 5.58770500e-09] [ 4.67292067e-10 -4.71461486e-10 5.58770500e-09] [-6.41943657e-10 -1.68956058e-10 5.58770500e-09] [ 4.67292067e-10 4.71461486e-10 -5.58770500e-09] [-6.41943657e-10 1.68956058e-10 -5.58770500e-09] [ 1.74651590e-10 -6.40417544e-10 -5.58770500e-09] [ 1.74651590e-10 6.40417544e-10 5.58770500e-09] [ 4.67292067e-10 -4.71461486e-10 5.58770500e-09] [-6.41943657e-10 -1.68956058e-10 5.58770500e-09]] stress = [-3.52668115e-11 -3.52668115e-11 1.84615309e-11 1.79915329e-26 8.69479193e-27 1.11258126e-26] energy per atom = -1.3752673997964233 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0