element(s): ['C'] AFLOW prototype label: A_cI8_214_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1243'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 214 cell = [[4.1243, 0, 0], [0, 4.1243, 0], [0, 0, 4.1243]] ========================================= Step Time Energy fmax BFGS: 0 16:35:19 850.020669 182.724288 BFGS: 1 16:35:19 823.189768 175.083199 BFGS: 2 16:35:19 797.473939 167.873740 BFGS: 3 16:35:19 772.810002 161.033658 BFGS: 4 16:35:19 749.147833 154.513713 BFGS: 5 16:35:19 726.440399 148.309473 BFGS: 6 16:35:19 704.639694 142.412617 BFGS: 7 16:35:19 683.703183 136.784354 BFGS: 8 16:35:19 663.591698 131.409859 BFGS: 9 16:35:19 644.265509 126.318612 BFGS: 10 16:35:19 625.684716 121.461856 BFGS: 11 16:35:19 607.816273 116.818656 BFGS: 12 16:35:19 590.628991 112.383021 BFGS: 13 16:35:19 574.085128 108.232499 BFGS: 14 16:35:19 558.150278 104.261217 BFGS: 15 16:35:19 542.798272 100.459718 BFGS: 16 16:35:19 528.004316 96.819502 BFGS: 17 16:35:19 513.741284 93.378847 BFGS: 18 16:35:19 499.983474 90.081926 BFGS: 19 16:35:19 486.709887 86.921356 BFGS: 20 16:35:19 473.900597 83.890181 BFGS: 21 16:35:19 461.536689 80.981852 BFGS: 22 16:35:19 449.600206 78.190198 BFGS: 23 16:35:19 438.074086 75.509399 BFGS: 24 16:35:19 426.942116 72.933970 BFGS: 25 16:35:19 416.188884 70.458734 BFGS: 26 16:35:19 405.795102 68.141756 BFGS: 27 16:35:19 395.741879 65.915764 BFGS: 28 16:35:19 386.016113 63.774948 BFGS: 29 16:35:19 376.605339 61.715218 BFGS: 30 16:35:19 367.497685 59.732713 BFGS: 31 16:35:19 358.681845 57.823780 BFGS: 32 16:35:19 350.147044 55.984966 BFGS: 33 16:35:19 341.883012 54.213004 BFGS: 34 16:35:19 333.879954 52.504805 BFGS: 35 16:35:19 326.128528 50.857441 BFGS: 36 16:35:19 318.619362 49.283448 BFGS: 37 16:35:19 311.339690 47.787759 BFGS: 38 16:35:19 304.280420 46.344356 BFGS: 39 16:35:19 297.433885 44.950896 BFGS: 40 16:35:19 290.792764 43.605159 BFGS: 41 16:35:19 284.350056 42.305038 BFGS: 42 16:35:19 278.098684 41.062216 BFGS: 43 16:35:19 272.028266 39.883386 BFGS: 44 16:35:19 266.131702 38.743866 BFGS: 45 16:35:19 260.403225 37.641960 BFGS: 46 16:35:19 254.837314 36.576056 BFGS: 47 16:35:19 249.428684 35.544623 BFGS: 48 16:35:19 244.172275 34.546207 BFGS: 49 16:35:19 239.061749 33.605390 BFGS: 50 16:35:20 234.089026 32.702431 BFGS: 51 16:35:20 229.249593 31.827989 BFGS: 52 16:35:20 224.539262 30.980886 BFGS: 53 16:35:20 219.954016 30.159998 BFGS: 54 16:35:20 215.490005 29.364259 BFGS: 55 16:35:20 211.143531 28.592652 BFGS: 56 16:35:20 206.911050 27.844208 BFGS: 57 16:35:20 202.789156 27.118005 BFGS: 58 16:35:20 198.774580 26.413164 BFGS: 59 16:35:20 194.864180 25.728846 BFGS: 60 16:35:20 191.054939 25.064254 BFGS: 61 16:35:20 187.343956 24.418624 BFGS: 62 16:35:20 183.728440 23.791229 BFGS: 63 16:35:20 180.205709 23.181376 BFGS: 64 16:35:20 176.772845 22.602528 BFGS: 65 16:35:20 173.422617 22.069721 BFGS: 66 16:35:20 170.151180 21.551884 BFGS: 67 16:35:20 166.956331 21.048452 BFGS: 68 16:35:20 163.835951 20.558884 BFGS: 69 16:35:20 160.787998 20.082667 BFGS: 70 16:35:20 157.810507 19.619307 BFGS: 71 16:35:20 154.901586 19.168335 BFGS: 72 16:35:20 152.059409 18.729300 BFGS: 73 16:35:20 149.282220 18.301771 BFGS: 74 16:35:20 146.568323 17.885337 BFGS: 75 16:35:20 143.916083 17.479604 BFGS: 76 16:35:20 141.323925 17.084195 BFGS: 77 16:35:20 138.790327 16.698748 BFGS: 78 16:35:20 136.313820 16.322917 BFGS: 79 16:35:20 133.892987 15.956372 BFGS: 80 16:35:20 131.526459 15.598794 BFGS: 81 16:35:20 129.212915 15.249879 BFGS: 82 16:35:20 126.951077 14.909336 BFGS: 83 16:35:20 124.739709 14.576885 BFGS: 84 16:35:20 122.576970 14.262639 BFGS: 85 16:35:20 120.460521 13.957888 BFGS: 86 16:35:20 118.389246 13.660282 BFGS: 87 16:35:20 116.362091 13.369587 BFGS: 88 16:35:20 114.378035 13.085580 BFGS: 89 16:35:20 112.436093 12.808043 BFGS: 90 16:35:20 110.535309 12.536770 BFGS: 91 16:35:20 108.674759 12.271561 BFGS: 92 16:35:20 106.853547 12.012226 BFGS: 93 16:35:20 105.070806 11.758580 BFGS: 94 16:35:20 103.325697 11.510448 BFGS: 95 16:35:20 101.617405 11.267658 BFGS: 96 16:35:20 99.945140 11.030048 BFGS: 97 16:35:20 98.308139 10.797461 BFGS: 98 16:35:20 96.705658 10.569745 BFGS: 99 16:35:20 95.136979 10.346755 BFGS: 100 16:35:20 93.601402 10.128351 BFGS: 101 16:35:20 92.098251 9.914398 BFGS: 102 16:35:20 90.626867 9.704766 BFGS: 103 16:35:20 89.186611 9.499330 BFGS: 104 16:35:20 87.776864 9.297969 BFGS: 105 16:35:20 86.397022 9.100567 BFGS: 106 16:35:20 85.046501 8.907013 BFGS: 107 16:35:20 83.724731 8.717198 BFGS: 108 16:35:20 82.431160 8.531018 BFGS: 109 16:35:20 81.165216 8.350958 BFGS: 110 16:35:20 79.924908 8.187016 BFGS: 111 16:35:20 78.708954 8.026222 BFGS: 112 16:35:20 77.516888 7.868491 BFGS: 113 16:35:20 76.348257 7.713737 BFGS: 114 16:35:20 75.202622 7.561879 BFGS: 115 16:35:20 74.079553 7.412839 BFGS: 116 16:35:20 72.978633 7.266542 BFGS: 117 16:35:20 71.899457 7.122913 BFGS: 118 16:35:20 70.841629 6.981884 BFGS: 119 16:35:20 69.804765 6.843384 BFGS: 120 16:35:20 68.788490 6.707350 BFGS: 121 16:35:20 67.792440 6.573715 BFGS: 122 16:35:20 66.816258 6.442421 BFGS: 123 16:35:20 65.859599 6.313405 BFGS: 124 16:35:20 64.922126 6.186612 BFGS: 125 16:35:20 64.003507 6.061985 BFGS: 126 16:35:20 63.102919 5.947282 BFGS: 127 16:35:20 62.219212 5.835802 BFGS: 128 16:35:20 61.352083 5.726224 BFGS: 129 16:35:20 60.501252 5.618500 BFGS: 130 16:35:20 59.666443 5.512584 BFGS: 131 16:35:20 58.847388 5.408433 BFGS: 132 16:35:20 58.043827 5.306003 BFGS: 133 16:35:20 57.255503 5.205252 BFGS: 134 16:35:20 56.482169 5.106141 BFGS: 135 16:35:20 55.723581 5.008631 BFGS: 136 16:35:20 54.979501 4.912683 BFGS: 137 16:35:20 54.249699 4.818262 BFGS: 138 16:35:20 53.533948 4.725331 BFGS: 139 16:35:20 52.832027 4.633856 BFGS: 140 16:35:20 52.143720 4.543804 BFGS: 141 16:35:20 51.468816 4.455143 BFGS: 142 16:35:20 50.807109 4.367841 BFGS: 143 16:35:20 50.158397 4.281867 BFGS: 144 16:35:20 49.522484 4.197193 BFGS: 145 16:35:20 48.899140 4.116552 BFGS: 146 16:35:20 48.286644 4.050236 BFGS: 147 16:35:20 47.684017 3.984957 BFGS: 148 16:35:20 47.091106 3.920690 BFGS: 149 16:35:20 46.507761 3.857412 BFGS: 150 16:35:20 45.933834 3.795102 BFGS: 151 16:35:20 45.369183 3.733737 BFGS: 152 16:35:20 44.813667 3.673297 BFGS: 153 16:35:20 44.267149 3.613760 BFGS: 154 16:35:20 43.729495 3.555107 BFGS: 155 16:35:20 43.200573 3.497319 BFGS: 156 16:35:20 42.680256 3.440377 BFGS: 157 16:35:20 42.168419 3.384263 BFGS: 158 16:35:20 41.664937 3.328958 BFGS: 159 16:35:20 41.169692 3.274446 BFGS: 160 16:35:20 40.682564 3.220711 BFGS: 161 16:35:20 40.203440 3.167735 BFGS: 162 16:35:20 39.732206 3.115503 BFGS: 163 16:35:20 39.268753 3.064000 BFGS: 164 16:35:20 38.812971 3.013211 BFGS: 165 16:35:20 38.364754 2.963121 BFGS: 166 16:35:20 37.924000 2.913716 BFGS: 167 16:35:20 37.490606 2.864982 BFGS: 168 16:35:20 37.064472 2.816906 BFGS: 169 16:35:20 36.645502 2.769475 BFGS: 170 16:35:20 36.233215 2.729488 BFGS: 171 16:35:21 35.826586 2.692314 BFGS: 172 16:35:21 35.425495 2.655653 BFGS: 173 16:35:21 35.029865 2.619496 BFGS: 174 16:35:21 34.639622 2.583831 BFGS: 175 16:35:21 34.254692 2.548650 BFGS: 176 16:35:21 33.875003 2.513941 BFGS: 177 16:35:21 33.500486 2.479697 BFGS: 178 16:35:21 33.131071 2.445907 BFGS: 179 16:35:21 32.766691 2.412563 BFGS: 180 16:35:21 32.407280 2.379656 BFGS: 181 16:35:21 32.052773 2.347177 BFGS: 182 16:35:21 31.703106 2.315119 BFGS: 183 16:35:21 31.358217 2.283473 BFGS: 184 16:35:21 31.018044 2.252231 BFGS: 185 16:35:21 30.682528 2.221386 BFGS: 186 16:35:21 30.351609 2.190930 BFGS: 187 16:35:21 30.025229 2.160856 BFGS: 188 16:35:21 29.703333 2.131158 BFGS: 189 16:35:21 29.385864 2.101827 BFGS: 190 16:35:21 29.072767 2.072857 BFGS: 191 16:35:21 28.763989 2.044242 BFGS: 192 16:35:21 28.459477 2.015976 BFGS: 193 16:35:21 28.159179 1.988052 BFGS: 194 16:35:21 27.863044 1.960463 BFGS: 195 16:35:21 27.571023 1.933205 BFGS: 196 16:35:21 27.283067 1.906271 BFGS: 197 16:35:21 26.999126 1.879655 BFGS: 198 16:35:21 26.719154 1.853353 BFGS: 199 16:35:21 26.443105 1.827358 BFGS: 200 16:35:21 26.170932 1.801665 BFGS: 201 16:35:21 25.902545 1.778115 BFGS: 202 16:35:21 25.637289 1.758670 BFGS: 203 16:35:21 25.374933 1.739457 BFGS: 204 16:35:21 25.115441 1.720474 BFGS: 205 16:35:21 24.858779 1.701715 BFGS: 206 16:35:21 24.604915 1.683177 BFGS: 207 16:35:21 24.353815 1.664856 BFGS: 208 16:35:21 24.105448 1.646749 BFGS: 209 16:35:21 23.859780 1.628851 BFGS: 210 16:35:21 23.616782 1.611159 BFGS: 211 16:35:21 23.376422 1.593669 BFGS: 212 16:35:21 23.138671 1.576378 BFGS: 213 16:35:21 22.903499 1.559283 BFGS: 214 16:35:21 22.670877 1.542380 BFGS: 215 16:35:21 22.440776 1.525666 BFGS: 216 16:35:21 22.213167 1.509138 BFGS: 217 16:35:21 21.988025 1.492793 BFGS: 218 16:35:21 21.765321 1.476628 BFGS: 219 16:35:21 21.545028 1.460639 BFGS: 220 16:35:21 21.327120 1.444825 BFGS: 221 16:35:21 21.111572 1.429182 BFGS: 222 16:35:21 20.898357 1.413707 BFGS: 223 16:35:21 20.687451 1.398398 BFGS: 224 16:35:21 20.478829 1.383252 BFGS: 225 16:35:21 20.272467 1.368267 BFGS: 226 16:35:21 20.068341 1.353440 BFGS: 227 16:35:21 19.866427 1.338769 BFGS: 228 16:35:21 19.666703 1.324250 BFGS: 229 16:35:21 19.469145 1.309883 BFGS: 230 16:35:21 19.273731 1.295664 BFGS: 231 16:35:21 19.080438 1.281591 BFGS: 232 16:35:21 18.889246 1.267663 BFGS: 233 16:35:21 18.700132 1.253876 BFGS: 234 16:35:21 18.513076 1.240229 BFGS: 235 16:35:21 18.328057 1.226720 BFGS: 236 16:35:21 18.145053 1.213346 BFGS: 237 16:35:21 17.964046 1.200106 BFGS: 238 16:35:21 17.785015 1.186998 BFGS: 239 16:35:21 17.607940 1.174020 BFGS: 240 16:35:21 17.432802 1.161169 BFGS: 241 16:35:21 17.259583 1.148445 BFGS: 242 16:35:21 17.088263 1.135845 BFGS: 243 16:35:21 16.918823 1.123367 BFGS: 244 16:35:21 16.751246 1.111010 BFGS: 245 16:35:21 16.585514 1.098772 BFGS: 246 16:35:21 16.421609 1.086652 BFGS: 247 16:35:21 16.259513 1.074647 BFGS: 248 16:35:21 16.099209 1.062757 BFGS: 249 16:35:21 15.940680 1.050979 BFGS: 250 16:35:21 15.783910 1.039312 BFGS: 251 16:35:21 15.628881 1.027755 BFGS: 252 16:35:21 15.475578 1.016306 BFGS: 253 16:35:21 15.323984 1.004963 BFGS: 254 16:35:21 15.174084 0.993725 BFGS: 255 16:35:21 15.025861 0.982592 BFGS: 256 16:35:21 14.879301 0.971560 BFGS: 257 16:35:21 14.734388 0.960630 BFGS: 258 16:35:21 14.591107 0.949799 BFGS: 259 16:35:21 14.449443 0.939067 BFGS: 260 16:35:21 14.309382 0.928432 BFGS: 261 16:35:21 14.170909 0.917893 BFGS: 262 16:35:21 14.034009 0.907448 BFGS: 263 16:35:21 13.898670 0.897097 BFGS: 264 16:35:21 13.764876 0.886838 BFGS: 265 16:35:21 13.632614 0.876670 BFGS: 266 16:35:21 13.501870 0.866592 BFGS: 267 16:35:21 13.372632 0.856603 BFGS: 268 16:35:21 13.244885 0.846701 BFGS: 269 16:35:21 13.118617 0.836886 BFGS: 270 16:35:21 12.993815 0.827156 BFGS: 271 16:35:21 12.870466 0.817511 BFGS: 272 16:35:21 12.748557 0.807950 BFGS: 273 16:35:21 12.628077 0.798470 BFGS: 274 16:35:21 12.509012 0.789072 BFGS: 275 16:35:21 12.391351 0.779755 BFGS: 276 16:35:21 12.275082 0.770517 BFGS: 277 16:35:21 12.160192 0.761357 BFGS: 278 16:35:21 12.046671 0.752275 BFGS: 279 16:35:21 11.934506 0.743270 BFGS: 280 16:35:21 11.823686 0.734340 BFGS: 281 16:35:21 11.714200 0.725485 BFGS: 282 16:35:21 11.606037 0.716704 BFGS: 283 16:35:21 11.499185 0.707996 BFGS: 284 16:35:21 11.393634 0.699360 BFGS: 285 16:35:21 11.289373 0.690796 BFGS: 286 16:35:21 11.186392 0.682302 BFGS: 287 16:35:21 11.084679 0.673878 BFGS: 288 16:35:21 10.984225 0.665523 BFGS: 289 16:35:21 10.885019 0.657236 BFGS: 290 16:35:21 10.787051 0.649017 BFGS: 291 16:35:21 10.690310 0.640864 BFGS: 292 16:35:21 10.594788 0.632777 BFGS: 293 16:35:21 10.500474 0.624756 BFGS: 294 16:35:21 10.407358 0.616798 BFGS: 295 16:35:21 10.315431 0.608905 BFGS: 296 16:35:21 10.224684 0.601074 BFGS: 297 16:35:21 10.135106 0.593306 BFGS: 298 16:35:21 10.046689 0.585600 BFGS: 299 16:35:21 9.959423 0.577954 BFGS: 300 16:35:21 9.873299 0.570369 BFGS: 301 16:35:21 9.788309 0.562843 BFGS: 302 16:35:21 9.704444 0.555376 BFGS: 303 16:35:21 9.621693 0.547968 BFGS: 304 16:35:21 9.540050 0.540618 BFGS: 305 16:35:21 9.459505 0.533324 BFGS: 306 16:35:21 9.380015 0.527350 BFGS: 307 16:35:22 9.301197 0.523568 BFGS: 308 16:35:22 9.222943 0.519817 BFGS: 309 16:35:22 9.145250 0.516096 BFGS: 310 16:35:22 9.068113 0.512404 BFGS: 311 16:35:22 8.991527 0.508741 BFGS: 312 16:35:22 8.915489 0.505106 BFGS: 313 16:35:22 8.839994 0.501501 BFGS: 314 16:35:22 8.765038 0.497923 BFGS: 315 16:35:22 8.690616 0.494373 BFGS: 316 16:35:22 8.616724 0.490850 BFGS: 317 16:35:22 8.543359 0.487355 BFGS: 318 16:35:22 8.470517 0.483887 BFGS: 319 16:35:22 8.398192 0.480445 BFGS: 320 16:35:22 8.326382 0.477029 BFGS: 321 16:35:22 8.255082 0.473639 BFGS: 322 16:35:22 8.184289 0.470275 BFGS: 323 16:35:22 8.113998 0.466937 BFGS: 324 16:35:22 8.044206 0.463623 BFGS: 325 16:35:22 7.974910 0.460335 BFGS: 326 16:35:22 7.906105 0.457070 BFGS: 327 16:35:22 7.837788 0.453831 BFGS: 328 16:35:22 7.769954 0.450615 BFGS: 329 16:35:22 7.702602 0.447423 BFGS: 330 16:35:22 7.635726 0.444255 BFGS: 331 16:35:22 7.569324 0.441110 BFGS: 332 16:35:22 7.503392 0.437988 BFGS: 333 16:35:22 7.437927 0.434888 BFGS: 334 16:35:22 7.372925 0.431812 BFGS: 335 16:35:22 7.308382 0.428757 BFGS: 336 16:35:22 7.244296 0.425725 BFGS: 337 16:35:22 7.180664 0.422715 BFGS: 338 16:35:22 7.117481 0.419726 BFGS: 339 16:35:22 7.054745 0.416759 BFGS: 340 16:35:22 6.992452 0.413813 BFGS: 341 16:35:22 6.930600 0.410888 BFGS: 342 16:35:22 6.869185 0.407983 BFGS: 343 16:35:22 6.808204 0.405100 BFGS: 344 16:35:22 6.747654 0.402236 BFGS: 345 16:35:22 6.687532 0.399393 BFGS: 346 16:35:22 6.627835 0.396570 BFGS: 347 16:35:22 6.568560 0.393766 BFGS: 348 16:35:22 6.509704 0.390982 BFGS: 349 16:35:22 6.451264 0.388218 BFGS: 350 16:35:22 6.393238 0.385472 BFGS: 351 16:35:22 6.335622 0.382746 BFGS: 352 16:35:22 6.278413 0.380038 BFGS: 353 16:35:22 6.221609 0.377349 BFGS: 354 16:35:22 6.165208 0.374678 BFGS: 355 16:35:22 6.109205 0.372026 BFGS: 356 16:35:22 6.053599 0.369392 BFGS: 357 16:35:22 5.998386 0.366776 BFGS: 358 16:35:22 5.943565 0.364177 BFGS: 359 16:35:22 5.889132 0.361596 BFGS: 360 16:35:22 5.835085 0.359032 BFGS: 361 16:35:22 5.781422 0.356486 BFGS: 362 16:35:22 5.728139 0.353957 BFGS: 363 16:35:22 5.675234 0.351444 BFGS: 364 16:35:22 5.622705 0.348949 BFGS: 365 16:35:22 5.570548 0.346470 BFGS: 366 16:35:22 5.518763 0.344007 BFGS: 367 16:35:22 5.467345 0.341561 BFGS: 368 16:35:22 5.416294 0.339131 BFGS: 369 16:35:22 5.365605 0.336717 BFGS: 370 16:35:22 5.315278 0.334319 BFGS: 371 16:35:22 5.265309 0.331936 BFGS: 372 16:35:22 5.215696 0.329569 BFGS: 373 16:35:22 5.166437 0.327218 BFGS: 374 16:35:22 5.117530 0.324882 BFGS: 375 16:35:22 5.068972 0.322561 BFGS: 376 16:35:22 5.020761 0.320255 BFGS: 377 16:35:22 4.972895 0.317963 BFGS: 378 16:35:22 4.925371 0.315687 BFGS: 379 16:35:22 4.878188 0.313425 BFGS: 380 16:35:22 4.831343 0.311178 BFGS: 381 16:35:22 4.784834 0.308945 BFGS: 382 16:35:22 4.738659 0.306726 BFGS: 383 16:35:22 4.692815 0.304522 BFGS: 384 16:35:22 4.647302 0.302331 BFGS: 385 16:35:22 4.602115 0.300154 BFGS: 386 16:35:22 4.557255 0.297991 BFGS: 387 16:35:22 4.512717 0.295842 BFGS: 388 16:35:22 4.468502 0.293706 BFGS: 389 16:35:22 4.424605 0.291583 BFGS: 390 16:35:22 4.381026 0.289474 BFGS: 391 16:35:22 4.337762 0.287378 BFGS: 392 16:35:22 4.294812 0.285295 BFGS: 393 16:35:22 4.252173 0.283225 BFGS: 394 16:35:22 4.209844 0.281168 BFGS: 395 16:35:22 4.167822 0.279123 BFGS: 396 16:35:22 4.126106 0.277092 BFGS: 397 16:35:22 4.084694 0.275072 BFGS: 398 16:35:22 4.043584 0.273065 BFGS: 399 16:35:22 4.002774 0.271071 BFGS: 400 16:35:22 3.962262 0.269088 BFGS: 401 16:35:22 3.922046 0.267118 BFGS: 402 16:35:22 3.882126 0.265159 BFGS: 403 16:35:22 3.842498 0.263213 BFGS: 404 16:35:22 3.803161 0.261278 BFGS: 405 16:35:22 3.764114 0.259355 BFGS: 406 16:35:22 3.725354 0.257444 BFGS: 407 16:35:22 3.686880 0.255544 BFGS: 408 16:35:22 3.648690 0.253656 BFGS: 409 16:35:22 3.610783 0.251779 BFGS: 410 16:35:22 3.573156 0.249913 BFGS: 411 16:35:22 3.535808 0.248058 BFGS: 412 16:35:22 3.498738 0.246215 BFGS: 413 16:35:22 3.461944 0.244382 BFGS: 414 16:35:22 3.425423 0.242560 BFGS: 415 16:35:22 3.389175 0.240749 BFGS: 416 16:35:22 3.353198 0.238949 BFGS: 417 16:35:22 3.317490 0.237159 BFGS: 418 16:35:22 3.282049 0.235380 BFGS: 419 16:35:22 3.246875 0.233611 BFGS: 420 16:35:22 3.211965 0.231853 BFGS: 421 16:35:22 3.177319 0.230105 BFGS: 422 16:35:22 3.142933 0.228367 BFGS: 423 16:35:22 3.108808 0.226640 BFGS: 424 16:35:22 3.074941 0.224922 BFGS: 425 16:35:22 3.041331 0.223215 BFGS: 426 16:35:22 3.007976 0.221517 BFGS: 427 16:35:22 2.974875 0.219829 BFGS: 428 16:35:22 2.942027 0.218151 BFGS: 429 16:35:22 2.909430 0.216482 BFGS: 430 16:35:22 2.877082 0.214823 BFGS: 431 16:35:22 2.844982 0.213174 BFGS: 432 16:35:22 2.813129 0.211534 BFGS: 433 16:35:22 2.781521 0.209904 BFGS: 434 16:35:22 2.750158 0.208282 BFGS: 435 16:35:22 2.719036 0.206670 BFGS: 436 16:35:22 2.688156 0.205068 BFGS: 437 16:35:22 2.657515 0.203474 BFGS: 438 16:35:22 2.627113 0.201889 BFGS: 439 16:35:22 2.596948 0.200314 BFGS: 440 16:35:22 2.567019 0.198747 BFGS: 441 16:35:22 2.537324 0.197189 BFGS: 442 16:35:22 2.507862 0.195639 BFGS: 443 16:35:23 2.478631 0.194099 BFGS: 444 16:35:23 2.449632 0.192567 BFGS: 445 16:35:23 2.420861 0.191044 BFGS: 446 16:35:23 2.392318 0.189529 BFGS: 447 16:35:23 2.364002 0.188023 BFGS: 448 16:35:23 2.335911 0.186525 BFGS: 449 16:35:23 2.308044 0.185035 BFGS: 450 16:35:23 2.280400 0.183554 BFGS: 451 16:35:23 2.252978 0.182080 BFGS: 452 16:35:23 2.225775 0.180615 BFGS: 453 16:35:23 2.198793 0.179158 BFGS: 454 16:35:23 2.172028 0.177709 BFGS: 455 16:35:23 2.145479 0.176268 BFGS: 456 16:35:23 2.119147 0.174835 BFGS: 457 16:35:23 2.093028 0.173410 BFGS: 458 16:35:23 2.067123 0.171993 BFGS: 459 16:35:23 2.041430 0.170583 BFGS: 460 16:35:23 2.015948 0.169181 BFGS: 461 16:35:23 1.990675 0.167787 BFGS: 462 16:35:23 1.965612 0.166400 BFGS: 463 16:35:23 1.940755 0.165021 BFGS: 464 16:35:23 1.916105 0.163649 BFGS: 465 16:35:23 1.891660 0.162284 BFGS: 466 16:35:23 1.867419 0.160927 BFGS: 467 16:35:23 1.843381 0.159578 BFGS: 468 16:35:23 1.819546 0.158235 BFGS: 469 16:35:23 1.795911 0.156900 BFGS: 470 16:35:23 1.772475 0.155572 BFGS: 471 16:35:23 1.749239 0.154251 BFGS: 472 16:35:23 1.726200 0.152937 BFGS: 473 16:35:23 1.703357 0.151630 BFGS: 474 16:35:23 1.680710 0.150330 BFGS: 475 16:35:23 1.658258 0.149037 BFGS: 476 16:35:23 1.635999 0.147751 BFGS: 477 16:35:23 1.613932 0.146472 BFGS: 478 16:35:23 1.592057 0.145199 BFGS: 479 16:35:23 1.570372 0.143933 BFGS: 480 16:35:23 1.548877 0.142674 BFGS: 481 16:35:23 1.527570 0.141422 BFGS: 482 16:35:23 1.506450 0.140176 BFGS: 483 16:35:23 1.485517 0.138936 BFGS: 484 16:35:23 1.464769 0.137703 BFGS: 485 16:35:23 1.444205 0.136477 BFGS: 486 16:35:23 1.423825 0.135257 BFGS: 487 16:35:23 1.403628 0.134043 BFGS: 488 16:35:23 1.383612 0.132836 BFGS: 489 16:35:23 1.363777 0.131635 BFGS: 490 16:35:23 1.344121 0.130440 BFGS: 491 16:35:23 1.324644 0.129251 BFGS: 492 16:35:23 1.305345 0.128069 BFGS: 493 16:35:23 1.286223 0.126893 BFGS: 494 16:35:23 1.267277 0.125722 BFGS: 495 16:35:23 1.248506 0.124558 BFGS: 496 16:35:23 1.229910 0.123400 BFGS: 497 16:35:23 1.211486 0.122248 BFGS: 498 16:35:23 1.193235 0.121101 BFGS: 499 16:35:23 1.175155 0.119961 BFGS: 500 16:35:23 1.157246 0.118826 BFGS: 501 16:35:23 1.139507 0.117698 BFGS: 502 16:35:23 1.121937 0.116574 BFGS: 503 16:35:23 1.104534 0.115457 BFGS: 504 16:35:23 1.087299 0.114346 BFGS: 505 16:35:23 1.070230 0.113240 BFGS: 506 16:35:23 1.053327 0.112139 BFGS: 507 16:35:23 1.036588 0.111044 BFGS: 508 16:35:23 1.020014 0.109955 BFGS: 509 16:35:23 1.003602 0.108871 BFGS: 510 16:35:23 0.987352 0.107793 BFGS: 511 16:35:23 0.971263 0.106720 BFGS: 512 16:35:23 0.955336 0.105653 BFGS: 513 16:35:23 0.939567 0.104591 BFGS: 514 16:35:23 0.923958 0.103534 BFGS: 515 16:35:23 0.908507 0.102483 BFGS: 516 16:35:23 0.893213 0.101436 BFGS: 517 16:35:23 0.878076 0.100395 BFGS: 518 16:35:23 0.863094 0.099360 BFGS: 519 16:35:23 0.848268 0.098329 BFGS: 520 16:35:23 0.833595 0.097304 BFGS: 521 16:35:23 0.819076 0.096283 BFGS: 522 16:35:23 0.804710 0.095268 BFGS: 523 16:35:23 0.790496 0.094258 BFGS: 524 16:35:23 0.776433 0.093252 BFGS: 525 16:35:23 0.762520 0.092252 BFGS: 526 16:35:23 0.748757 0.091257 BFGS: 527 16:35:23 0.735143 0.090266 BFGS: 528 16:35:23 0.721677 0.089281 BFGS: 529 16:35:23 0.708358 0.088300 BFGS: 530 16:35:23 0.695186 0.087324 BFGS: 531 16:35:23 0.682161 0.086353 BFGS: 532 16:35:23 0.669280 0.085386 BFGS: 533 16:35:23 0.656544 0.084425 BFGS: 534 16:35:23 0.643953 0.083468 BFGS: 535 16:35:23 0.631504 0.082516 BFGS: 536 16:35:23 0.619198 0.081568 BFGS: 537 16:35:23 0.607033 0.080625 BFGS: 538 16:35:23 0.595010 0.079687 BFGS: 539 16:35:23 0.583127 0.078753 BFGS: 540 16:35:23 0.571384 0.077823 BFGS: 541 16:35:23 0.559780 0.076898 BFGS: 542 16:35:23 0.548314 0.075978 BFGS: 543 16:35:23 0.536986 0.075062 BFGS: 544 16:35:23 0.525795 0.074151 BFGS: 545 16:35:23 0.514741 0.073243 BFGS: 546 16:35:23 0.503822 0.072341 BFGS: 547 16:35:23 0.493038 0.071442 BFGS: 548 16:35:23 0.482389 0.070548 BFGS: 549 16:35:23 0.471874 0.069658 BFGS: 550 16:35:23 0.461491 0.068773 BFGS: 551 16:35:23 0.451242 0.067891 BFGS: 552 16:35:23 0.441124 0.067014 BFGS: 553 16:35:23 0.431137 0.066141 BFGS: 554 16:35:23 0.421281 0.065273 BFGS: 555 16:35:23 0.411555 0.064408 BFGS: 556 16:35:23 0.401959 0.063547 BFGS: 557 16:35:23 0.392491 0.062691 BFGS: 558 16:35:23 0.383151 0.061839 BFGS: 559 16:35:23 0.373939 0.060990 BFGS: 560 16:35:23 0.364854 0.060146 BFGS: 561 16:35:23 0.355895 0.059305 BFGS: 562 16:35:23 0.347062 0.058469 BFGS: 563 16:35:23 0.338354 0.057637 BFGS: 564 16:35:23 0.329771 0.056808 BFGS: 565 16:35:23 0.321312 0.055983 BFGS: 566 16:35:23 0.312976 0.055163 BFGS: 567 16:35:23 0.304763 0.054346 BFGS: 568 16:35:23 0.296672 0.053533 BFGS: 569 16:35:23 0.288703 0.052723 BFGS: 570 16:35:23 0.280855 0.051918 BFGS: 571 16:35:23 0.273127 0.051116 BFGS: 572 16:35:23 0.265520 0.050318 BFGS: 573 16:35:23 0.258032 0.049524 BFGS: 574 16:35:23 0.250662 0.048733 BFGS: 575 16:35:23 0.243411 0.047946 BFGS: 576 16:35:23 0.236278 0.047163 BFGS: 577 16:35:23 0.229262 0.046383 BFGS: 578 16:35:24 0.222363 0.045607 BFGS: 579 16:35:24 0.215580 0.044835 BFGS: 580 16:35:24 0.208913 0.044066 BFGS: 581 16:35:24 0.202360 0.043300 BFGS: 582 16:35:24 0.195922 0.042538 BFGS: 583 16:35:24 0.189599 0.041780 BFGS: 584 16:35:24 0.183388 0.041025 BFGS: 585 16:35:24 0.177291 0.040274 BFGS: 586 16:35:24 0.171306 0.039526 BFGS: 587 16:35:24 0.165433 0.038781 BFGS: 588 16:35:24 0.159671 0.038040 BFGS: 589 16:35:24 0.154021 0.037303 BFGS: 590 16:35:24 0.148480 0.036568 BFGS: 591 16:35:24 0.143050 0.035837 BFGS: 592 16:35:24 0.137729 0.035110 BFGS: 593 16:35:24 0.132517 0.034385 BFGS: 594 16:35:24 0.127413 0.033664 BFGS: 595 16:35:24 0.122417 0.032947 BFGS: 596 16:35:24 0.117529 0.032232 BFGS: 597 16:35:24 0.112748 0.031521 BFGS: 598 16:35:24 0.108073 0.030813 BFGS: 599 16:35:24 0.103504 0.030108 BFGS: 600 16:35:24 0.099040 0.029406 BFGS: 601 16:35:24 0.094682 0.028708 BFGS: 602 16:35:24 0.090428 0.028012 BFGS: 603 16:35:24 0.086278 0.027320 BFGS: 604 16:35:24 0.082232 0.026631 BFGS: 605 16:35:24 0.078289 0.025945 BFGS: 606 16:35:24 0.074448 0.025262 BFGS: 607 16:35:24 0.070710 0.024582 BFGS: 608 16:35:24 0.067073 0.023905 BFGS: 609 16:35:24 0.063538 0.023231 BFGS: 610 16:35:24 0.060104 0.022560 BFGS: 611 16:35:24 0.056770 0.021893 BFGS: 612 16:35:24 0.053536 0.021228 BFGS: 613 16:35:24 0.050401 0.020566 BFGS: 614 16:35:24 0.047366 0.019907 BFGS: 615 16:35:24 0.044429 0.019251 BFGS: 616 16:35:24 0.041591 0.018598 BFGS: 617 16:35:24 0.038850 0.017948 BFGS: 618 16:35:24 0.036206 0.017300 BFGS: 619 16:35:24 0.033660 0.016656 BFGS: 620 16:35:24 0.031209 0.016014 BFGS: 621 16:35:24 0.028855 0.015375 BFGS: 622 16:35:24 0.026597 0.014739 BFGS: 623 16:35:24 0.024433 0.014106 BFGS: 624 16:35:24 0.022365 0.013476 BFGS: 625 16:35:24 0.020390 0.012848 BFGS: 626 16:35:24 0.018510 0.012223 BFGS: 627 16:35:24 0.016723 0.011601 BFGS: 628 16:35:24 0.015030 0.010982 BFGS: 629 16:35:24 0.013429 0.010365 BFGS: 630 16:35:24 0.011920 0.009751 BFGS: 631 16:35:24 0.010503 0.009140 BFGS: 632 16:35:24 0.009178 0.008531 BFGS: 633 16:35:24 0.007944 0.007925 BFGS: 634 16:35:24 0.006800 0.007322 BFGS: 635 16:35:24 0.005747 0.006721 BFGS: 636 16:35:24 0.004784 0.006123 BFGS: 637 16:35:24 0.003910 0.005528 BFGS: 638 16:35:24 0.003125 0.004935 BFGS: 639 16:35:24 0.002429 0.004344 BFGS: 640 16:35:24 0.001822 0.003757 BFGS: 641 16:35:24 0.001302 0.003171 BFGS: 642 16:35:24 0.000870 0.002589 BFGS: 643 16:35:24 0.000525 0.002009 BFGS: 644 16:35:24 0.000267 0.001431 BFGS: 645 16:35:24 0.000096 0.000856 BFGS: 646 16:35:24 0.000011 0.000283 BFGS: 647 16:35:24 0.000000 0.000001 BFGS: 648 16:35:24 0.000000 0.000000 Minimization converged after 648 steps. Maximum force component: 3.6701537357963366e-32 eV/Angstrom Maximum stress component: 4.361231391265429e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.875 0.375 0.125] [0.625 0.625 0.625] [0.375 0.125 0.875] [0.125 0.875 0.375]] cellpar = Cell([[20.788939322962015, 9.062687907942136e-32, 3.103610258691368e-32], [-4.731675841630209e-32, 20.788939322962015, -4.559022730773783e-17], [-3.1493313546392626e-32, -4.559022730773778e-17, 20.788939322962015]]) forces = [[ 5.33840543e-33 -3.33650340e-33 -5.33840543e-33] [-3.67015374e-32 1.06768109e-32 -1.60152163e-32] [ 3.40323346e-32 -5.34503935e-33 2.20209224e-32] [ 1.60152163e-32 1.86844190e-32 -3.16967823e-32] [-2.56910762e-32 -1.06768109e-32 8.00760815e-33] [ 1.33460136e-32 -1.40133143e-32 2.93612299e-32] [ 1.73498177e-32 9.34220951e-33 1.00095102e-32] [ 1.06768109e-32 1.33460136e-32 -1.26787129e-32]] stress = [-4.36123139e-12 -4.36123139e-12 -4.36123139e-12 -3.92555045e-30 7.42719065e-38 1.23012938e-55] energy per atom = 5.551115123125783e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0