element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 15:13:57 -210.251055 0.457375 BFGS: 1 15:13:57 -210.516021 0.326273 BFGS: 2 15:13:57 -210.802923 0.170478 BFGS: 3 15:13:57 -211.052819 0.187026 BFGS: 4 15:13:57 -211.306685 0.192394 BFGS: 5 15:13:57 -211.571147 0.277526 BFGS: 6 15:13:57 -211.856892 0.278819 BFGS: 7 15:13:57 -212.171713 0.163690 BFGS: 8 15:13:57 -212.484728 0.199438 BFGS: 9 15:13:57 -212.809466 0.209930 BFGS: 10 15:13:57 -213.159140 0.296251 BFGS: 11 15:13:57 -213.532063 0.273867 BFGS: 12 15:13:57 -213.939880 0.317729 BFGS: 13 15:13:57 -214.420767 0.632459 BFGS: 14 15:13:57 -214.901241 1.084939 BFGS: 15 15:13:57 -215.453045 1.557923 BFGS: 16 15:13:57 -216.726110 1.843024 BFGS: 17 15:13:57 -217.867429 2.079236 BFGS: 18 15:13:57 -219.087669 2.312008 BFGS: 19 15:13:57 -220.505660 2.535354 BFGS: 20 15:13:57 -222.340390 2.740885 BFGS: 21 15:13:57 -225.112602 2.934640 BFGS: 22 15:13:57 -230.549824 3.453319 BFGS: 23 15:13:57 -239.657112 5.070214 BFGS: 24 15:13:57 -252.615674 7.973004 BFGS: 25 15:13:57 -269.021295 11.515549 BFGS: 26 15:13:57 -288.048894 14.992253 BFGS: 27 15:13:57 -308.958702 17.849357 BFGS: 28 15:13:57 -331.161423 19.572209 BFGS: 29 15:13:58 -354.016063 19.440003 BFGS: 30 15:13:58 -371.359651 17.483090 BFGS: 31 15:13:58 -387.041222 14.791326 BFGS: 32 15:13:58 -400.956965 11.700210 BFGS: 33 15:13:58 -413.482335 8.572760 BFGS: 34 15:13:58 -424.935485 5.637074 BFGS: 35 15:13:58 -435.486718 4.681549 BFGS: 36 15:13:58 -445.177551 6.020975 BFGS: 37 15:13:58 -453.969228 7.444079 BFGS: 38 15:13:58 -461.832270 8.896909 BFGS: 39 15:13:58 -469.042126 10.194459 BFGS: 40 15:13:58 -476.644182 11.255715 BFGS: 41 15:13:58 -485.884214 12.865635 BFGS: 42 15:13:58 -496.704161 15.462551 BFGS: 43 15:13:58 -508.478248 19.519831 BFGS: 44 15:13:58 -520.963451 23.940794 BFGS: 45 15:13:58 -534.078750 28.795408 BFGS: 46 15:13:58 -547.710877 34.022101 BFGS: 47 15:13:58 -561.695309 39.403975 BFGS: 48 15:13:58 -575.827500 44.467206 BFGS: 49 15:13:58 -590.097701 48.115134 BFGS: 50 15:13:58 -606.072067 46.980331 BFGS: 51 15:13:58 -626.878860 37.075241 BFGS: 52 15:13:58 -656.319869 13.906144 BFGS: 53 15:13:58 -671.899591 7.118315 BFGS: 54 15:13:58 -682.641363 4.017445 BFGS: 55 15:13:58 -690.710876 0.657505 BFGS: 56 15:13:58 -698.177772 0.930418 BFGS: 57 15:13:58 -704.260860 3.828332 BFGS: 58 15:13:58 -712.007129 1.112808 BFGS: 59 15:13:58 -718.533361 1.105280 BFGS: 60 15:13:58 -724.379666 2.087631 BFGS: 61 15:13:58 -730.643204 0.918524 BFGS: 62 15:13:58 -736.267892 0.711687 BFGS: 63 15:13:58 -741.466432 1.112112 BFGS: 64 15:13:58 -746.588748 0.622919 BFGS: 65 15:13:58 -751.359635 0.503883 BFGS: 66 15:13:58 -755.705137 1.222585 BFGS: 67 15:13:58 -760.082402 0.574690 BFGS: 68 15:13:58 -764.101550 0.477310 BFGS: 69 15:13:58 -767.827181 0.800943 BFGS: 70 15:13:58 -771.407267 0.514734 BFGS: 71 15:13:58 -774.742082 0.481054 BFGS: 72 15:13:58 -777.667327 1.462268 BFGS: 73 15:13:58 -780.775113 0.521387 BFGS: 74 15:13:58 -783.516078 0.451632 BFGS: 75 15:13:58 -786.056197 0.557254 BFGS: 76 15:13:58 -788.429152 0.453012 BFGS: 77 15:13:58 -790.626464 0.461087 BFGS: 78 15:13:58 -792.661794 0.669424 BFGS: 79 15:13:59 -794.558151 0.410120 BFGS: 80 15:13:59 -796.293096 0.431270 BFGS: 81 15:13:59 -797.916624 0.328099 BFGS: 82 15:13:59 -799.400418 0.356233 BFGS: 83 15:13:59 -800.766820 0.409672 BFGS: 84 15:13:59 -802.012761 0.440548 BFGS: 85 15:13:59 -803.144096 0.453192 BFGS: 86 15:13:59 -804.165725 0.455773 BFGS: 87 15:13:59 -805.082503 0.453729 BFGS: 88 15:13:59 -805.899321 0.449900 BFGS: 89 15:13:59 -806.621031 0.445599 BFGS: 90 15:13:59 -807.252379 0.441360 BFGS: 91 15:13:59 -807.797970 0.437353 BFGS: 92 15:13:59 -808.262253 0.433598 BFGS: 93 15:13:59 -808.649516 0.430053 BFGS: 94 15:13:59 -808.963887 0.426663 BFGS: 95 15:13:59 -809.209338 0.423373 BFGS: 96 15:13:59 -809.389683 0.420134 BFGS: 97 15:13:59 -809.508592 0.416901 BFGS: 98 15:13:59 -809.569585 0.413633 BFGS: 99 15:13:59 -809.576042 0.410293 BFGS: 100 15:13:59 -809.531207 0.406851 BFGS: 101 15:13:59 -809.438189 0.403275 BFGS: 102 15:13:59 -809.299970 0.401342 BFGS: 103 15:13:59 -809.119406 0.412877 BFGS: 104 15:13:59 -808.899233 0.424381 BFGS: 105 15:13:59 -808.642071 0.435859 BFGS: 106 15:13:59 -808.350424 0.447312 BFGS: 107 15:13:59 -808.026692 0.458741 BFGS: 108 15:13:59 -807.673166 0.470149 BFGS: 109 15:13:59 -807.292037 0.481537 BFGS: 110 15:13:59 -806.885398 0.492905 BFGS: 111 15:13:59 -806.455250 0.504256 BFGS: 112 15:13:59 -806.003500 0.515588 BFGS: 113 15:13:59 -805.531970 0.526905 BFGS: 114 15:13:59 -805.042400 0.538205 BFGS: 115 15:13:59 -804.536446 0.549491 BFGS: 116 15:13:59 -804.015691 0.560763 BFGS: 117 15:13:59 -803.481643 0.572023 BFGS: 118 15:13:59 -802.935739 0.583270 BFGS: 119 15:13:59 -802.379352 0.594508 BFGS: 120 15:14:00 -801.813789 0.605736 BFGS: 121 15:14:00 -801.240297 0.616957 BFGS: 122 15:14:00 -800.660070 0.628173 BFGS: 123 15:14:00 -800.074244 0.639385 BFGS: 124 15:14:00 -799.483911 0.650596 BFGS: 125 15:14:00 -798.890115 0.661809 BFGS: 126 15:14:00 -798.293859 0.673026 BFGS: 127 15:14:00 -797.696112 0.684251 BFGS: 128 15:14:00 -797.097810 0.695487 BFGS: 129 15:14:00 -796.499866 0.706739 BFGS: 130 15:14:00 -795.903176 0.718012 BFGS: 131 15:14:00 -795.308625 0.729309 BFGS: 132 15:14:00 -794.717102 0.740637 BFGS: 133 15:14:00 -794.129509 0.752001 BFGS: 134 15:14:00 -793.546781 0.763406 BFGS: 135 15:14:00 -792.969904 0.774856 BFGS: 136 15:14:00 -792.399947 0.786355 BFGS: 137 15:14:00 -791.838100 0.822016 BFGS: 138 15:14:00 -791.285725 0.867408 BFGS: 139 15:14:00 -790.744430 0.917681 BFGS: 140 15:14:00 -790.216173 0.973304 BFGS: 141 15:14:00 -789.703394 1.034701 BFGS: 142 15:14:00 -789.209198 1.102137 BFGS: 143 15:14:00 -788.737571 1.175486 BFGS: 144 15:14:00 -788.293567 1.253791 BFGS: 145 15:14:00 -787.883307 1.334471 BFGS: 146 15:14:00 -787.513381 1.412171 BFGS: 147 15:14:00 -787.189062 1.477639 BFGS: 148 15:14:00 -786.911089 1.518155 BFGS: 149 15:14:00 -786.672520 1.521700 BFGS: 150 15:14:00 -786.459430 1.484512 BFGS: 151 15:14:00 -786.262302 1.404186 BFGS: 152 15:14:00 -786.073825 1.284255 BFGS: 153 15:14:00 -785.888963 1.134573 BFGS: 154 15:14:00 -785.705698 0.977690 BFGS: 155 15:14:00 -785.524625 0.999646 BFGS: 156 15:14:00 -785.347850 1.023052 BFGS: 157 15:14:00 -785.177859 1.046763 BFGS: 158 15:14:00 -785.016796 1.069889 BFGS: 159 15:14:00 -784.866193 1.091869 BFGS: 160 15:14:00 -784.726993 1.112431 BFGS: 161 15:14:00 -784.599674 1.131516 BFGS: 162 15:14:00 -784.484396 1.149201 BFGS: 163 15:14:00 -784.381108 1.165631 BFGS: 164 15:14:00 -784.289637 1.180978 BFGS: 165 15:14:00 -784.209729 1.195419 BFGS: 166 15:14:00 -784.141092 1.209114 BFGS: 167 15:14:00 -784.083410 1.222209 BFGS: 168 15:14:00 -784.036357 1.234827 BFGS: 169 15:14:00 -783.999606 1.247074 BFGS: 170 15:14:00 -783.972830 1.259038 BFGS: 171 15:14:00 -783.955708 1.270793 BFGS: 172 15:14:00 -783.947922 1.282401 BFGS: 173 15:14:00 -783.949161 1.293913 BFGS: 174 15:14:00 -783.959124 1.305374 BFGS: 175 15:14:00 -783.977518 1.316820 BFGS: 176 15:14:00 -784.004063 1.328286 BFGS: 177 15:14:00 -784.038490 1.339800 BFGS: 178 15:14:00 -784.080541 1.351385 BFGS: 179 15:14:00 -784.129970 1.363061 BFGS: 180 15:14:00 -784.186541 1.374841 BFGS: 181 15:14:00 -784.250026 1.386737 BFGS: 182 15:14:00 -784.320206 1.398753 BFGS: 183 15:14:00 -784.396874 1.454203 BFGS: 184 15:14:01 -784.479825 1.512638 BFGS: 185 15:14:01 -784.568867 1.572511 BFGS: 186 15:14:01 -784.663813 1.633785 BFGS: 187 15:14:01 -784.764483 1.696425 BFGS: 188 15:14:01 -784.870704 1.760395 BFGS: 189 15:14:01 -784.982310 1.825662 BFGS: 190 15:14:01 -785.099141 1.892196 BFGS: 191 15:14:01 -785.221043 1.959969 BFGS: 192 15:14:01 -785.347867 2.028953 BFGS: 193 15:14:01 -785.479471 2.099126 BFGS: 194 15:14:01 -785.615717 2.170466 BFGS: 195 15:14:01 -785.756473 2.242955 BFGS: 196 15:14:01 -785.901612 2.316576 BFGS: 197 15:14:01 -786.051011 2.391314 BFGS: 198 15:14:01 -786.204552 2.467156 BFGS: 199 15:14:01 -786.362121 2.544093 BFGS: 200 15:14:01 -786.523609 2.622114 BFGS: 201 15:14:01 -786.688910 2.701212 BFGS: 202 15:14:01 -786.857922 2.781380 BFGS: 203 15:14:01 -787.048058 3.498653 BFGS: 204 15:14:01 -787.314277 3.981591 BFGS: 205 15:14:01 -787.597298 4.030048 BFGS: 206 15:14:01 -787.858216 3.944194 BFGS: 207 15:14:01 -788.101596 3.854774 BFGS: 208 15:14:01 -788.335053 3.796809 BFGS: 209 15:14:01 -788.563421 3.772449 BFGS: 210 15:14:01 -788.789573 3.775465 BFGS: 211 15:14:01 -789.015430 3.798627 BFGS: 212 15:14:01 -789.242413 3.835288 BFGS: 213 15:14:01 -789.471526 3.879335 BFGS: 214 15:14:01 -789.703508 3.922343 BFGS: 215 15:14:01 -789.938530 3.961411 BFGS: 216 15:14:01 -790.176605 3.997574 BFGS: 217 15:14:01 -790.417724 4.031652 BFGS: 218 15:14:01 -790.661867 4.064239 BFGS: 219 15:14:01 -790.909011 4.095758 BFGS: 220 15:14:01 -791.159125 4.126502 BFGS: 221 15:14:01 -791.412181 4.156669 BFGS: 222 15:14:01 -791.668148 4.186394 BFGS: 223 15:14:01 -791.926998 4.215761 BFGS: 224 15:14:01 -792.188700 4.244823 BFGS: 225 15:14:01 -792.453227 4.273611 BFGS: 226 15:14:01 -792.720551 4.302139 BFGS: 227 15:14:01 -792.990645 4.330411 BFGS: 228 15:14:01 -793.263484 4.358427 BFGS: 229 15:14:01 -793.539042 4.386179 BFGS: 230 15:14:01 -793.817296 4.413661 BFGS: 231 15:14:01 -794.098221 4.440864 BFGS: 232 15:14:01 -794.381794 4.467779 BFGS: 233 15:14:01 -794.667995 4.494400 BFGS: 234 15:14:01 -794.956800 4.520721 BFGS: 235 15:14:01 -795.248189 4.546737 BFGS: 236 15:14:01 -795.542142 4.572447 BFGS: 237 15:14:01 -795.838637 4.597851 BFGS: 238 15:14:01 -796.137657 4.622949 BFGS: 239 15:14:01 -796.439181 4.647746 BFGS: 240 15:14:01 -796.743190 4.672248 BFGS: 241 15:14:01 -797.049666 4.696463 BFGS: 242 15:14:01 -797.358591 4.720400 BFGS: 243 15:14:01 -797.669946 4.744072 BFGS: 244 15:14:01 -797.983714 4.767491 BFGS: 245 15:14:01 -798.299876 4.790673 BFGS: 246 15:14:01 -798.618416 4.813634 BFGS: 247 15:14:02 -798.939316 4.836392 BFGS: 248 15:14:02 -799.262558 4.858967 BFGS: 249 15:14:02 -799.588124 4.881378 BFGS: 250 15:14:02 -799.915997 4.903646 BFGS: 251 15:14:02 -800.246160 4.925793 BFGS: 252 15:14:02 -800.578594 4.947840 BFGS: 253 15:14:02 -800.913280 4.969810 BFGS: 254 15:14:02 -801.250201 4.991725 BFGS: 255 15:14:02 -801.589337 5.013605 BFGS: 256 15:14:02 -801.930669 5.035472 BFGS: 257 15:14:02 -802.274176 5.057344 BFGS: 258 15:14:02 -802.619838 5.079240 BFGS: 259 15:14:02 -802.967632 5.101181 BFGS: 260 15:14:02 -803.317536 5.123194 BFGS: 261 15:14:02 -803.669528 5.145309 BFGS: 262 15:14:02 -804.023584 5.167553 BFGS: 263 15:14:02 -804.379682 5.189955 BFGS: 264 15:14:02 -804.737797 5.212543 BFGS: 265 15:14:02 -805.097906 5.235345 BFGS: 266 15:14:02 -805.459984 5.258392 BFGS: 267 15:14:02 -805.824005 5.281712 BFGS: 268 15:14:02 -806.189945 5.305337 BFGS: 269 15:14:02 -806.557777 5.329296 BFGS: 270 15:14:02 -806.927475 5.353622 BFGS: 271 15:14:02 -807.299012 5.378346 BFGS: 272 15:14:02 -807.672359 5.403502 BFGS: 273 15:14:02 -808.047490 5.429121 BFGS: 274 15:14:02 -808.424375 5.455238 BFGS: 275 15:14:02 -808.802985 5.481888 BFGS: 276 15:14:02 -809.183289 5.509104 BFGS: 277 15:14:02 -809.565256 5.536924 BFGS: 278 15:14:02 -809.948856 5.565383 BFGS: 279 15:14:02 -810.334055 5.594518 BFGS: 280 15:14:02 -810.720821 5.624366 BFGS: 281 15:14:02 -811.109120 5.654965 BFGS: 282 15:14:02 -811.498917 5.686353 BFGS: 283 15:14:02 -811.890176 5.718570 BFGS: 284 15:14:02 -812.282863 5.751654 BFGS: 285 15:14:02 -812.676938 5.785646 BFGS: 286 15:14:02 -813.072365 5.820585 BFGS: 287 15:14:02 -813.469104 5.856511 BFGS: 288 15:14:02 -813.867116 5.893463 BFGS: 289 15:14:02 -814.266360 5.931482 BFGS: 290 15:14:02 -814.666795 5.970606 BFGS: 291 15:14:02 -815.068379 6.010871 BFGS: 292 15:14:02 -815.471070 6.052311 BFGS: 293 15:14:02 -815.874825 6.094955 BFGS: 294 15:14:02 -816.279601 6.138822 BFGS: 295 15:14:02 -816.685360 6.183915 BFGS: 296 15:14:02 -817.092066 6.230199 BFGS: 297 15:14:02 -817.499706 6.277506 BFGS: 298 15:14:02 -817.908776 6.322443 BFGS: 299 15:14:02 -818.318739 6.368431 BFGS: 300 15:14:02 -818.729521 6.415674 BFGS: 301 15:14:02 -819.141071 6.464209 BFGS: 302 15:14:02 -819.553348 6.514033 BFGS: 303 15:14:02 -819.966310 6.565130 BFGS: 304 15:14:02 -820.379916 6.617484 BFGS: 305 15:14:02 -820.794127 6.671079 BFGS: 306 15:14:02 -821.208901 6.725904 BFGS: 307 15:14:02 -821.624197 6.781948 BFGS: 308 15:14:02 -822.039972 6.839202 BFGS: 309 15:14:02 -822.456184 6.897658 BFGS: 310 15:14:03 -822.872789 6.957313 BFGS: 311 15:14:03 -823.289744 7.018163 BFGS: 312 15:14:03 -823.707004 7.080205 BFGS: 313 15:14:03 -824.124527 7.143437 BFGS: 314 15:14:03 -824.542265 7.207861 BFGS: 315 15:14:03 -824.960175 7.273475 BFGS: 316 15:14:03 -825.378212 7.340281 BFGS: 317 15:14:03 -825.796331 7.408282 BFGS: 318 15:14:03 -826.214486 7.477481 BFGS: 319 15:14:03 -826.632633 7.547880 BFGS: 320 15:14:03 -827.050727 7.619483 BFGS: 321 15:14:03 -827.468724 7.692296 BFGS: 322 15:14:03 -827.886581 7.766324 BFGS: 323 15:14:03 -828.304255 7.841572 BFGS: 324 15:14:03 -828.721704 7.918047 BFGS: 325 15:14:03 -829.138887 7.995756 BFGS: 326 15:14:03 -829.555763 8.074707 BFGS: 327 15:14:03 -829.972296 8.154909 BFGS: 328 15:14:03 -830.388447 8.236370 BFGS: 329 15:14:03 -830.804183 8.319102 BFGS: 330 15:14:03 -831.219469 8.403115 BFGS: 331 15:14:03 -831.634277 8.488423 BFGS: 332 15:14:03 -832.048577 8.575037 BFGS: 333 15:14:03 -832.462345 8.662974 BFGS: 334 15:14:03 -832.875560 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22.223824 BFGS: 1879 15:14:28 -903.679546 19.903364 BFGS: 1880 15:14:28 -903.695823 22.237784 BFGS: 1881 15:14:28 -903.673174 22.185561 BFGS: 1882 15:14:28 -903.650519 22.108514 BFGS: 1883 15:14:28 -903.627837 22.175397 BFGS: 1884 15:14:28 -903.605170 22.202334 BFGS: 1885 15:14:28 -903.582573 22.196925 BFGS: 1886 15:14:28 -903.157277 14.434036 BFGS: 1887 15:14:28 -903.537437 22.203246 BFGS: 1888 15:14:28 -903.514999 22.149313 BFGS: 1889 15:14:28 -903.492551 22.058672 BFGS: 1890 15:14:28 -903.470069 22.133416 BFGS: 1891 15:14:28 -903.447610 22.155257 BFGS: 1892 15:14:28 -903.425245 22.126484 BFGS: 1893 15:14:28 -903.402831 21.951239 BFGS: 1894 15:14:28 -903.380523 22.127400 BFGS: 1895 15:14:28 -903.358223 22.113709 BFGS: 1896 15:14:28 -903.334387 21.591811 BFGS: 1897 15:14:28 -903.313659 22.122432 BFGS: 1898 15:14:28 -903.291478 22.082167 BFGS: 1899 15:14:29 -903.269299 21.976485 BFGS: 1900 15:14:29 -903.247102 22.079593 BFGS: 1901 15:14:29 -903.224944 22.086545 BFGS: 1902 15:14:29 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4.801463 BFGS: 9705 15:16:36 -901.423360 4.813842 BFGS: 9706 15:16:36 -901.422465 4.821189 BFGS: 9707 15:16:36 -901.421570 4.824521 BFGS: 9708 15:16:36 -901.420682 4.794173 BFGS: 9709 15:16:36 -901.419790 4.816081 BFGS: 9710 15:16:36 -901.418897 4.818856 BFGS: 9711 15:16:36 -901.418004 4.786464 BFGS: 9712 15:16:36 -901.417114 4.819047 BFGS: 9713 15:16:36 -901.416223 4.818486 BFGS: 9714 15:16:36 -901.415114 5.319247 BFGS: 9715 15:16:36 -901.414439 4.822647 BFGS: 9716 15:16:36 -901.413551 4.815848 BFGS: 9717 15:16:36 -901.412661 4.801515 BFGS: 9718 15:16:36 -901.411769 4.817481 BFGS: 9719 15:16:36 -901.410878 4.821841 BFGS: 9720 15:16:36 -901.409990 4.810947 BFGS: 9721 15:16:36 -901.409101 4.809649 BFGS: 9722 15:16:36 -901.408212 4.807936 BFGS: 9723 15:16:36 -901.407322 4.806551 BFGS: 9724 15:16:36 -901.406432 4.815755 BFGS: 9725 15:16:36 -901.405540 4.826365 BFGS: 9726 15:16:36 -901.404645 4.834355 BFGS: 9727 15:16:36 -901.403748 4.843748 BFGS: 9728 15:16:36 -901.402850 4.852987 BFGS: 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-901.380733 4.821178 BFGS: 9754 15:16:36 -901.379851 4.809608 BFGS: 9755 15:16:36 -901.378966 4.821601 BFGS: 9756 15:16:36 -901.378081 4.828409 BFGS: 9757 15:16:36 -901.377197 4.830987 BFGS: 9758 15:16:36 -901.376316 4.793180 BFGS: 9759 15:16:36 -901.375435 4.824935 BFGS: 9760 15:16:36 -901.374553 4.825172 BFGS: 9761 15:16:36 -901.200622 30.277180 BFGS: 9762 15:16:36 -901.372787 4.831629 BFGS: 9763 15:16:36 -901.371909 4.823305 BFGS: 9764 15:16:37 -901.371030 4.810092 BFGS: 9765 15:16:37 -901.370147 4.823572 BFGS: 9766 15:16:37 -901.369264 4.829323 BFGS: 9767 15:16:37 -901.368384 4.827489 BFGS: 9768 15:16:37 -901.367406 5.047641 BFGS: 9769 15:16:37 -901.366622 4.829841 BFGS: 9770 15:16:37 -901.365745 4.823855 BFGS: 9771 15:16:37 -901.364866 4.807027 BFGS: 9772 15:16:37 -901.363984 4.826247 BFGS: 9773 15:16:37 -901.363104 4.828909 BFGS: 9774 15:16:37 -901.362222 4.792428 BFGS: 9775 15:16:37 -901.361346 4.828167 BFGS: 9776 15:16:37 -901.360467 4.827002 BFGS: 9777 15:16:37 -901.359474 5.094487 BFGS: 9778 15:16:37 -901.358709 4.831362 BFGS: 9779 15:16:37 -901.357833 4.825136 BFGS: 9780 15:16:37 -901.356956 4.809323 BFGS: 9781 15:16:37 -901.356076 4.827289 BFGS: 9782 15:16:37 -901.355197 4.830481 BFGS: 9783 15:16:37 -901.354321 4.804956 BFGS: 9784 15:16:37 -901.353443 4.827586 BFGS: 9785 15:16:37 -901.352565 4.829833 BFGS: 9786 15:16:37 -901.351679 4.784434 BFGS: 9787 15:16:37 -901.350811 4.830528 BFGS: 9788 15:16:37 -901.349936 4.827847 BFGS: 9789 15:16:37 -901.349047 4.783731 BFGS: 9790 15:16:37 -901.348182 4.831508 BFGS: 9791 15:16:37 -901.347307 4.828266 BFGS: 9792 15:16:37 -901.346427 4.795590 BFGS: 9793 15:16:37 -901.345555 4.831628 BFGS: 9794 15:16:37 -901.344680 4.829722 BFGS: 9795 15:16:37 -901.343778 4.778948 BFGS: 9796 15:16:37 -901.342929 4.833424 BFGS: 9797 15:16:37 -901.342056 4.828843 BFGS: 9798 15:16:37 -901.341180 4.804735 BFGS: 9799 15:16:37 -901.340306 4.831536 BFGS: 9800 15:16:37 -901.339431 4.831544 BFGS: 9801 15:16:37 -901.325115 11.374829 BFGS: 9802 15:16:37 -901.337681 4.836455 BFGS: 9803 15:16:37 -901.336811 4.827905 BFGS: 9804 15:16:37 -901.335939 4.817249 BFGS: 9805 15:16:37 -901.335064 4.828471 BFGS: 9806 15:16:37 -901.334188 4.835847 BFGS: 9807 15:16:37 -901.333313 4.840356 BFGS: 9808 15:16:37 -901.332445 4.827667 BFGS: 9809 15:16:37 -901.331574 4.820615 BFGS: 9810 15:16:37 -901.330701 4.825205 BFGS: 9811 15:16:37 -901.329829 4.825431 BFGS: 9812 15:16:37 -901.328847 5.084238 BFGS: 9813 15:16:37 -901.328081 4.836885 BFGS: 9814 15:16:37 -901.327212 4.830152 BFGS: 9815 15:16:37 -901.326342 4.814784 BFGS: 9816 15:16:37 -901.325469 4.831954 BFGS: 9817 15:16:37 -901.324597 4.835569 BFGS: 9818 15:16:37 -901.323729 4.817057 BFGS: 9819 15:16:37 -901.322857 4.830255 BFGS: 9820 15:16:37 -901.321985 4.837667 BFGS: 9821 15:16:37 -901.319498 5.434415 BFGS: 9822 15:16:37 -901.320193 4.887422 BFGS: 9823 15:16:37 -901.319334 4.877404 BFGS: 9824 15:16:37 -901.318461 4.875521 BFGS: 9825 15:16:37 -901.317585 4.873289 BFGS: 9826 15:16:38 -901.316707 4.880957 BFGS: 9827 15:16:38 -901.315839 4.876570 BFGS: 9828 15:16:38 -901.314963 4.825933 BFGS: 9829 15:16:38 -901.314102 4.867901 BFGS: 9830 15:16:38 -901.313232 4.866825 BFGS: 9831 15:16:38 -901.312340 4.820239 BFGS: 9832 15:16:38 -901.311488 4.872455 BFGS: 9833 15:16:38 -901.310619 4.869304 BFGS: 9834 15:16:38 -901.309747 4.845903 BFGS: 9835 15:16:38 -901.308876 4.873346 BFGS: 9836 15:16:38 -901.308006 4.873675 BFGS: 9837 15:16:38 -901.306674 5.560606 BFGS: 9838 15:16:38 -901.306263 4.879192 BFGS: 9839 15:16:38 -901.305396 4.873048 BFGS: 9840 15:16:38 -901.304527 4.862181 BFGS: 9841 15:16:38 -901.303656 4.875714 BFGS: 9842 15:16:38 -901.302784 4.881592 BFGS: 9843 15:16:38 -901.301916 4.880199 BFGS: 9844 15:16:38 -901.301022 4.827306 BFGS: 9845 15:16:38 -901.300176 4.883275 BFGS: 9846 15:16:38 -901.299309 4.880013 BFGS: 9847 15:16:38 -901.298439 4.856806 BFGS: 9848 15:16:38 -901.297570 4.884001 BFGS: 9849 15:16:38 -901.296702 4.884376 BFGS: 9850 15:16:38 -901.295089 5.872239 BFGS: 9851 15:16:38 -901.294963 4.889793 BFGS: 9852 15:16:38 -901.294098 4.883284 BFGS: 9853 15:16:38 -901.293231 4.872749 BFGS: 9854 15:16:38 -901.292362 4.885562 BFGS: 9855 15:16:38 -901.291491 4.891996 BFGS: 9856 15:16:38 -901.290624 4.892758 BFGS: 9857 15:16:38 -826.357124 927.913211 BFGS: 9858 15:16:38 -901.288882 4.905901 BFGS: 9859 15:16:38 -901.288015 4.905957 BFGS: 9860 15:16:38 -901.285336 6.763969 BFGS: 9861 15:16:38 -901.286290 4.895898 BFGS: 9862 15:16:38 -901.285427 4.889018 BFGS: 9863 15:16:38 -901.284562 4.878644 BFGS: 9864 15:16:38 -901.283694 4.890852 BFGS: 9865 15:16:38 -901.282826 4.897804 BFGS: 9866 15:16:38 -901.281961 4.899605 BFGS: 9867 15:16:38 -901.280960 5.011299 BFGS: 9868 15:16:38 -901.280235 4.895129 BFGS: 9869 15:16:38 -901.279373 4.889747 BFGS: 9870 15:16:38 -901.278510 4.873548 BFGS: 9871 15:16:38 -901.277645 4.892189 BFGS: 9872 15:16:38 -901.276780 4.895461 BFGS: 9873 15:16:38 -901.275919 4.871066 BFGS: 9874 15:16:38 -901.275055 4.892658 BFGS: 9875 15:16:38 -901.274192 4.895109 BFGS: 9876 15:16:38 -901.273322 4.854284 BFGS: 9877 15:16:38 -901.272467 4.895499 BFGS: 9878 15:16:38 -901.271606 4.893517 BFGS: 9879 15:16:38 -901.270727 4.845391 BFGS: 9880 15:16:38 -901.269882 4.897026 BFGS: 9881 15:16:38 -901.269022 4.893633 BFGS: 9882 15:16:38 -901.268158 4.863110 BFGS: 9883 15:16:38 -901.267300 4.896267 BFGS: 9884 15:16:38 -901.266439 4.895340 BFGS: 9885 15:16:38 -901.265484 4.913362 BFGS: 9886 15:16:38 -901.264718 4.898943 BFGS: 9887 15:16:39 -901.263860 4.893278 BFGS: 9888 15:16:39 -901.263002 4.875231 BFGS: 9889 15:16:39 -901.262141 4.894655 BFGS: 9890 15:16:39 -901.261281 4.897840 BFGS: 9891 15:16:39 -901.260425 4.870295 BFGS: 9892 15:16:39 -901.259567 4.893055 BFGS: 9893 15:16:39 -901.258708 4.895381 BFGS: 9894 15:16:39 -901.257842 4.850528 BFGS: 9895 15:16:39 -901.256994 4.893866 BFGS: 9896 15:16:39 -901.256138 4.891694 BFGS: 9897 15:16:39 -901.255260 4.837349 BFGS: 9898 15:16:39 -901.254425 4.894113 BFGS: 9899 15:16:39 -901.253571 4.890245 BFGS: 9900 15:16:39 -901.252712 4.857895 BFGS: 9901 15:16:39 -901.251860 4.891434 BFGS: 9902 15:16:39 -901.251005 4.890645 BFGS: 9903 15:16:39 -901.249872 5.394289 BFGS: 9904 15:16:39 -901.249295 4.892975 BFGS: 9905 15:16:39 -901.248444 4.885974 BFGS: 9906 15:16:39 -901.247593 4.868343 BFGS: 9907 15:16:39 -901.246739 4.884761 BFGS: 9908 15:16:39 -901.245884 4.890416 BFGS: 9909 15:16:39 -901.245040 4.884364 BFGS: 9910 15:16:39 -901.244190 4.822750 BFGS: 9911 15:16:39 -901.243357 4.867485 BFGS: 9912 15:16:39 -901.242512 4.869024 BFGS: 9913 15:16:39 -901.241375 5.644281 BFGS: 9914 15:16:39 -901.240845 4.855101 BFGS: 9915 15:16:39 -901.240013 4.851333 BFGS: 9916 15:16:39 -901.239192 5.000689 BFGS: 9917 15:16:39 -901.238398 4.823357 BFGS: 9918 15:16:39 -901.237570 4.840038 BFGS: 9919 15:16:39 -901.236731 4.840885 BFGS: 9920 15:16:39 -901.235878 4.845825 BFGS: 9921 15:16:39 -901.235026 4.845398 BFGS: 9922 15:16:39 -901.232474 6.929558 BFGS: 9923 15:16:39 -901.233320 4.852282 BFGS: 9924 15:16:39 -901.232472 4.844199 BFGS: 9925 15:16:39 -901.231622 4.833237 BFGS: 9926 15:16:39 -901.230770 4.845104 BFGS: 9927 15:16:39 -901.229916 4.851874 BFGS: 9928 15:16:39 -901.229064 4.854517 BFGS: 9929 15:16:39 -901.228216 4.818344 BFGS: 9930 15:16:39 -901.227367 4.848161 BFGS: 9931 15:16:39 -901.226516 4.848725 BFGS: 9932 15:16:39 -901.222510 7.835997 BFGS: 9933 15:16:39 -901.224815 4.853561 BFGS: 9934 15:16:39 -901.223968 4.845140 BFGS: 9935 15:16:39 -901.223120 4.834154 BFGS: 9936 15:16:39 -901.222270 4.846164 BFGS: 9937 15:16:39 -901.221418 4.853034 BFGS: 9938 15:16:39 -901.220568 4.855890 BFGS: 9939 15:16:39 -901.219723 4.823751 BFGS: 9940 15:16:39 -901.218874 4.848603 BFGS: 9941 15:16:39 -901.218025 4.850318 BFGS: 9942 15:16:39 -901.217132 4.888778 BFGS: 9943 15:16:39 -901.216328 4.853055 BFGS: 9944 15:16:39 -901.215482 4.847831 BFGS: 9945 15:16:39 -901.214635 4.826207 BFGS: 9946 15:16:39 -901.213786 4.850468 BFGS: 9947 15:16:39 -901.212939 4.851389 BFGS: 9948 15:16:39 -901.211344 6.111968 BFGS: 9949 15:16:40 -901.211243 4.855054 BFGS: 9950 15:16:40 -901.210399 4.847031 BFGS: 9951 15:16:40 -901.209554 4.834501 BFGS: 9952 15:16:40 -901.208706 4.848057 BFGS: 9953 15:16:40 -901.207858 4.854117 BFGS: 9954 15:16:40 -901.207012 4.853020 BFGS: 9955 15:16:40 -901.205866 5.519078 BFGS: 9956 15:16:40 -901.205320 4.855016 BFGS: 9957 15:16:40 -901.204477 4.847903 BFGS: 9958 15:16:40 -901.203633 4.833854 BFGS: 9959 15:16:40 -901.202787 4.849672 BFGS: 9960 15:16:40 -901.201940 4.854290 BFGS: 9961 15:16:40 -901.201098 4.843257 BFGS: 9962 15:16:40 -901.200253 4.843285 BFGS: 9963 15:16:40 -901.198553 6.220415 BFGS: 9964 15:16:40 -901.198561 4.856382 BFGS: 9965 15:16:40 -901.197720 4.848834 BFGS: 9966 15:16:40 -901.196877 4.838057 BFGS: 9967 15:16:40 -901.196032 4.850352 BFGS: 9968 15:16:40 -901.195186 4.856826 BFGS: 9969 15:16:40 -901.194342 4.857861 BFGS: 9970 15:16:40 -901.193380 5.145951 BFGS: 9971 15:16:40 -901.192657 4.856701 BFGS: 9972 15:16:40 -901.191816 4.850570 BFGS: 9973 15:16:40 -901.190974 4.834275 BFGS: 9974 15:16:40 -901.190130 4.852907 BFGS: 9975 15:16:40 -901.189287 4.855814 BFGS: 9976 15:16:40 -901.188443 4.821534 BFGS: 9977 15:16:40 -901.187603 4.854784 BFGS: 9978 15:16:40 -901.186761 4.853793 BFGS: 9979 15:16:40 -901.185697 5.379800 BFGS: 9980 15:16:40 -901.185077 4.857878 BFGS: 9981 15:16:40 -901.184238 4.850898 BFGS: 9982 15:16:40 -901.183398 4.836610 BFGS: 9983 15:16:40 -901.182556 4.852646 BFGS: 9984 15:16:40 -901.181713 4.857055 BFGS: 9985 15:16:40 -901.180876 4.843638 BFGS: 9986 15:16:40 -901.180034 4.848774 BFGS: 9987 15:16:40 -901.179194 4.850760 BFGS: 9988 15:16:40 -901.178349 4.821154 BFGS: 9989 15:16:40 -901.177512 4.856587 BFGS: 9990 15:16:40 -901.176673 4.854963 BFGS: 9991 15:16:40 -901.175785 4.914973 BFGS: 9992 15:16:40 -901.174993 4.858360 BFGS: 9993 15:16:40 -901.174156 4.853423 BFGS: 9994 15:16:40 -901.173317 4.834168 BFGS: 9995 15:16:40 -901.172477 4.856342 BFGS: 9996 15:16:40 -901.171638 4.857840 BFGS: 9997 15:16:40 -901.170466 5.581211 BFGS: 9998 15:16:40 -901.169960 4.860886 BFGS: 9999 15:16:40 -901.169124 4.853258 BFGS: 10000 15:16:40 -901.168287 4.839535 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.901225239129167 eV/Angstrom Maximum stress component: 0.23277510417851288 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'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 5.67810618e-24 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 5.44971545e-24] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.44549013e-24 5.00000000e-01 7.50000000e-01] [6.91806133e-01 6.91806133e-01 6.91806133e-01] [3.08193867e-01 3.08193867e-01 6.91806133e-01] [3.08193867e-01 6.91806133e-01 3.08193867e-01] [6.91806133e-01 3.08193867e-01 3.08193867e-01] [1.91806133e-01 1.91806133e-01 8.08193867e-01] [8.08193867e-01 8.08193867e-01 8.08193867e-01] [1.91806133e-01 8.08193867e-01 1.91806133e-01] [8.08193867e-01 1.91806133e-01 1.91806133e-01] [3.08193867e-01 3.08193867e-01 3.08193867e-01] [6.91806133e-01 6.91806133e-01 3.08193867e-01] [6.91806133e-01 3.08193867e-01 6.91806133e-01] [3.08193867e-01 6.91806133e-01 6.91806133e-01] [8.08193867e-01 8.08193867e-01 1.91806133e-01] [1.91806133e-01 1.91806133e-01 1.91806133e-01] [8.08193867e-01 1.91806133e-01 8.08193867e-01] [1.91806133e-01 8.08193867e-01 8.08193867e-01] [0.00000000e+00 2.72394134e-01 1.11386172e-01] [0.00000000e+00 7.27605866e-01 1.11386172e-01] [6.98118602e-35 2.72394134e-01 8.88613828e-01] [6.67976804e-32 7.27605866e-01 8.88613828e-01] [1.11386172e-01 0.00000000e+00 2.72394134e-01] [1.11386172e-01 1.73845505e-32 7.27605866e-01] [8.88613828e-01 6.67778174e-32 2.72394134e-01] [8.88613828e-01 2.33751727e-32 7.27605866e-01] [2.72394134e-01 1.11386172e-01 0.00000000e+00] [7.27605866e-01 1.11386172e-01 0.00000000e+00] [2.72394134e-01 8.88613828e-01 4.86297562e-32] [7.27605866e-01 8.88613828e-01 0.00000000e+00] [7.72394134e-01 5.00000000e-01 3.88613828e-01] [2.27605866e-01 5.00000000e-01 3.88613828e-01] [7.72394134e-01 5.00000000e-01 6.11386172e-01] [2.27605866e-01 5.00000000e-01 6.11386172e-01] [5.00000000e-01 6.11386172e-01 2.27605866e-01] [5.00000000e-01 6.11386172e-01 7.72394134e-01] [5.00000000e-01 3.88613828e-01 2.27605866e-01] [5.00000000e-01 3.88613828e-01 7.72394134e-01] [6.11386172e-01 7.72394134e-01 5.00000000e-01] [6.11386172e-01 2.27605866e-01 5.00000000e-01] [3.88613828e-01 7.72394134e-01 5.00000000e-01] [3.88613828e-01 2.27605866e-01 5.00000000e-01]] cellpar = Cell([[6.558412457738764, 1.1217893188206574e-31, 6.32203718638649e-32], [2.3046680663762666e-31, 6.558412457738764, -9.310241046146805e-18], [-6.223776008398052e-32, -9.310241046146704e-18, 6.558412457738764]]) forces = [[ 8.82973899e-28 -1.76594780e-27 2.50691761e-45] [-8.82973899e-28 1.93150540e-27 -2.74194113e-45] [ 5.72132997e-59 8.82973899e-28 -2.75929343e-27] [-5.61658984e-59 -8.82973899e-28 2.64892170e-27] [-2.86966517e-27 -4.90844356e-59 -2.76623802e-59] [ 2.89725811e-27 4.95564013e-59 2.79283647e-59] [-4.06329031e+00 -4.06329031e+00 -4.06329031e+00] [ 4.06329031e+00 4.06329031e+00 -4.06329031e+00] [ 4.06329031e+00 -4.06329031e+00 4.06329031e+00] [-4.06329031e+00 4.06329031e+00 4.06329031e+00] [-4.06329031e+00 -4.06329031e+00 4.06329031e+00] [ 4.06329031e+00 4.06329031e+00 4.06329031e+00] [-4.06329031e+00 4.06329031e+00 -4.06329031e+00] [ 4.06329031e+00 -4.06329031e+00 -4.06329031e+00] [ 4.06329031e+00 4.06329031e+00 4.06329031e+00] [-4.06329031e+00 -4.06329031e+00 4.06329031e+00] [-4.06329031e+00 4.06329031e+00 -4.06329031e+00] [ 4.06329031e+00 -4.06329031e+00 -4.06329031e+00] [ 4.06329031e+00 4.06329031e+00 -4.06329031e+00] [-4.06329031e+00 -4.06329031e+00 -4.06329031e+00] [ 4.06329031e+00 -4.06329031e+00 4.06329031e+00] [-4.06329031e+00 4.06329031e+00 4.06329031e+00] [-2.09689021e-27 3.05364395e+00 -6.90122524e+00] [ 3.31073396e-28 -3.05364395e+00 -6.90122524e+00] [-3.31073396e-28 3.05364395e+00 6.90122524e+00] [ 3.30942414e-28 -3.05364395e+00 6.90122524e+00] [-6.90122524e+00 -4.33491511e-18 3.05364395e+00] [-6.90122524e+00 4.33491511e-18 -3.05364395e+00] [ 6.90122524e+00 -4.33491511e-18 3.05364395e+00] [ 6.90122524e+00 4.33491511e-18 -3.05364395e+00] [ 3.05364395e+00 -6.90122524e+00 9.79689382e-18] [-3.05364395e+00 -6.90122524e+00 9.79689382e-18] [ 3.05364395e+00 6.90122524e+00 -9.79689382e-18] [-3.05364395e+00 6.90122524e+00 -9.79689382e-18] [ 3.05364395e+00 -9.79689382e-18 6.90122524e+00] [-3.05364395e+00 -9.79689382e-18 6.90122524e+00] [ 3.05364395e+00 9.79689382e-18 -6.90122524e+00] [-3.05364395e+00 9.79689382e-18 -6.90122524e+00] [ 1.76573426e-27 -6.90122524e+00 -3.05364395e+00] [-1.76621929e-27 -6.90122524e+00 3.05364395e+00] [ 2.71491815e-31 6.90122524e+00 -3.05364395e+00] [ 1.76616133e-27 6.90122524e+00 3.05364395e+00] [-6.90122524e+00 3.05364395e+00 -4.33491511e-18] [-6.90122524e+00 -3.05364395e+00 4.33491511e-18] [ 6.90122524e+00 3.05364395e+00 -4.33491510e-18] [ 6.90122524e+00 -3.05364395e+00 4.33491511e-18]] stress = [ 2.32775104e-01 2.32775104e-01 2.32775104e-01 -4.31357504e-20 -1.25202119e-29 2.22083382e-47] energy per atom = -19.59061494034816 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0