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 18:21:54 850.020669 182.7243 BFGS: 1 18:21:54 823.189768 175.0832 BFGS: 2 18:21:54 797.473939 167.8737 BFGS: 3 18:21:54 772.810002 161.0337 BFGS: 4 18:21:54 749.147833 154.5137 BFGS: 5 18:21:54 726.440399 148.3095 BFGS: 6 18:21:54 704.639694 142.4126 BFGS: 7 18:21:54 683.703183 136.7844 BFGS: 8 18:21:54 663.591698 131.4099 BFGS: 9 18:21:54 644.265509 126.3186 BFGS: 10 18:21:54 625.684716 121.4619 BFGS: 11 18:21:54 607.816273 116.8187 BFGS: 12 18:21:54 590.628991 112.3830 BFGS: 13 18:21:54 574.085128 108.2325 BFGS: 14 18:21:54 558.150278 104.2612 BFGS: 15 18:21:54 542.798272 100.4597 BFGS: 16 18:21:54 528.004316 96.8195 BFGS: 17 18:21:54 513.741284 93.3788 BFGS: 18 18:21:54 499.983474 90.0819 BFGS: 19 18:21:54 486.709887 86.9214 BFGS: 20 18:21:54 473.900597 83.8902 BFGS: 21 18:21:54 461.536689 80.9819 BFGS: 22 18:21:54 449.600206 78.1902 BFGS: 23 18:21:54 438.074086 75.5094 BFGS: 24 18:21:54 426.942116 72.9340 BFGS: 25 18:21:54 416.188884 70.4587 BFGS: 26 18:21:54 405.795102 68.1418 BFGS: 27 18:21:54 395.741879 65.9158 BFGS: 28 18:21:54 386.016113 63.7749 BFGS: 29 18:21:54 376.605339 61.7152 BFGS: 30 18:21:54 367.497685 59.7327 BFGS: 31 18:21:54 358.681845 57.8238 BFGS: 32 18:21:54 350.147044 55.9850 BFGS: 33 18:21:54 341.883012 54.2130 BFGS: 34 18:21:54 333.879954 52.5048 BFGS: 35 18:21:54 326.128528 50.8574 BFGS: 36 18:21:54 318.619362 49.2834 BFGS: 37 18:21:54 311.339690 47.7878 BFGS: 38 18:21:54 304.280420 46.3444 BFGS: 39 18:21:55 297.433885 44.9509 BFGS: 40 18:21:55 290.792764 43.6052 BFGS: 41 18:21:55 284.350056 42.3050 BFGS: 42 18:21:55 278.098684 41.0622 BFGS: 43 18:21:55 272.028266 39.8834 BFGS: 44 18:21:55 266.131702 38.7439 BFGS: 45 18:21:55 260.403225 37.6420 BFGS: 46 18:21:55 254.837314 36.5761 BFGS: 47 18:21:55 249.428684 35.5446 BFGS: 48 18:21:55 244.172275 34.5462 BFGS: 49 18:21:55 239.061749 33.6054 BFGS: 50 18:21:55 234.089026 32.7024 BFGS: 51 18:21:55 229.249593 31.8280 BFGS: 52 18:21:55 224.539262 30.9809 BFGS: 53 18:21:55 219.954016 30.1600 BFGS: 54 18:21:55 215.490005 29.3643 BFGS: 55 18:21:55 211.143531 28.5927 BFGS: 56 18:21:55 206.911050 27.8442 BFGS: 57 18:21:55 202.789156 27.1180 BFGS: 58 18:21:55 198.774580 26.4132 BFGS: 59 18:21:55 194.864180 25.7288 BFGS: 60 18:21:55 191.054939 25.0643 BFGS: 61 18:21:55 187.343956 24.4186 BFGS: 62 18:21:55 183.728440 23.7912 BFGS: 63 18:21:55 180.205709 23.1814 BFGS: 64 18:21:55 176.772845 22.6025 BFGS: 65 18:21:55 173.422617 22.0697 BFGS: 66 18:21:55 170.151180 21.5519 BFGS: 67 18:21:55 166.956331 21.0485 BFGS: 68 18:21:55 163.835951 20.5589 BFGS: 69 18:21:55 160.787998 20.0827 BFGS: 70 18:21:55 157.810507 19.6193 BFGS: 71 18:21:55 154.901586 19.1683 BFGS: 72 18:21:55 152.059409 18.7293 BFGS: 73 18:21:55 149.282220 18.3018 BFGS: 74 18:21:55 146.568323 17.8853 BFGS: 75 18:21:55 143.916083 17.4796 BFGS: 76 18:21:55 141.323925 17.0842 BFGS: 77 18:21:55 138.790327 16.6987 BFGS: 78 18:21:55 136.313820 16.3229 BFGS: 79 18:21:55 133.892987 15.9564 BFGS: 80 18:21:55 131.526459 15.5988 BFGS: 81 18:21:55 129.212915 15.2499 BFGS: 82 18:21:55 126.951077 14.9093 BFGS: 83 18:21:55 124.739709 14.5769 BFGS: 84 18:21:55 122.576970 14.2626 BFGS: 85 18:21:55 120.460521 13.9579 BFGS: 86 18:21:55 118.389246 13.6603 BFGS: 87 18:21:55 116.362091 13.3696 BFGS: 88 18:21:55 114.378035 13.0856 BFGS: 89 18:21:55 112.436093 12.8080 BFGS: 90 18:21:55 110.535309 12.5368 BFGS: 91 18:21:55 108.674759 12.2716 BFGS: 92 18:21:55 106.853547 12.0122 BFGS: 93 18:21:55 105.070806 11.7586 BFGS: 94 18:21:55 103.325697 11.5104 BFGS: 95 18:21:55 101.617405 11.2677 BFGS: 96 18:21:55 99.945140 11.0300 BFGS: 97 18:21:55 98.308139 10.7975 BFGS: 98 18:21:55 96.705658 10.5697 BFGS: 99 18:21:55 95.136979 10.3468 BFGS: 100 18:21:55 93.601402 10.1284 BFGS: 101 18:21:55 92.098251 9.9144 BFGS: 102 18:21:55 90.626867 9.7048 BFGS: 103 18:21:55 89.186611 9.4993 BFGS: 104 18:21:55 87.776864 9.2980 BFGS: 105 18:21:55 86.397022 9.1006 BFGS: 106 18:21:55 85.046501 8.9070 BFGS: 107 18:21:55 83.724731 8.7172 BFGS: 108 18:21:55 82.431160 8.5310 BFGS: 109 18:21:55 81.165216 8.3510 BFGS: 110 18:21:55 79.924908 8.1870 BFGS: 111 18:21:55 78.708954 8.0262 BFGS: 112 18:21:55 77.516888 7.8685 BFGS: 113 18:21:55 76.348257 7.7137 BFGS: 114 18:21:55 75.202622 7.5619 BFGS: 115 18:21:55 74.079553 7.4128 BFGS: 116 18:21:55 72.978633 7.2665 BFGS: 117 18:21:55 71.899457 7.1229 BFGS: 118 18:21:55 70.841629 6.9819 BFGS: 119 18:21:55 69.804765 6.8434 BFGS: 120 18:21:55 68.788490 6.7073 BFGS: 121 18:21:55 67.792440 6.5737 BFGS: 122 18:21:55 66.816258 6.4424 BFGS: 123 18:21:55 65.859599 6.3134 BFGS: 124 18:21:55 64.922126 6.1866 BFGS: 125 18:21:55 64.003507 6.0620 BFGS: 126 18:21:55 63.102919 5.9473 BFGS: 127 18:21:55 62.219212 5.8358 BFGS: 128 18:21:55 61.352083 5.7262 BFGS: 129 18:21:55 60.501252 5.6185 BFGS: 130 18:21:55 59.666443 5.5126 BFGS: 131 18:21:55 58.847388 5.4084 BFGS: 132 18:21:55 58.043827 5.3060 BFGS: 133 18:21:55 57.255503 5.2053 BFGS: 134 18:21:55 56.482169 5.1061 BFGS: 135 18:21:55 55.723581 5.0086 BFGS: 136 18:21:55 54.979501 4.9127 BFGS: 137 18:21:55 54.249699 4.8183 BFGS: 138 18:21:55 53.533948 4.7253 BFGS: 139 18:21:55 52.832027 4.6339 BFGS: 140 18:21:55 52.143720 4.5438 BFGS: 141 18:21:55 51.468816 4.4551 BFGS: 142 18:21:55 50.807109 4.3678 BFGS: 143 18:21:55 50.158397 4.2819 BFGS: 144 18:21:55 49.522484 4.1972 BFGS: 145 18:21:55 48.899140 4.1166 BFGS: 146 18:21:55 48.286644 4.0502 BFGS: 147 18:21:55 47.684017 3.9850 BFGS: 148 18:21:55 47.091106 3.9207 BFGS: 149 18:21:55 46.507761 3.8574 BFGS: 150 18:21:55 45.933834 3.7951 BFGS: 151 18:21:55 45.369183 3.7337 BFGS: 152 18:21:55 44.813667 3.6733 BFGS: 153 18:21:55 44.267149 3.6138 BFGS: 154 18:21:55 43.729495 3.5551 BFGS: 155 18:21:55 43.200573 3.4973 BFGS: 156 18:21:55 42.680256 3.4404 BFGS: 157 18:21:55 42.168419 3.3843 BFGS: 158 18:21:55 41.664937 3.3290 BFGS: 159 18:21:55 41.169692 3.2744 BFGS: 160 18:21:55 40.682564 3.2207 BFGS: 161 18:21:55 40.203440 3.1677 BFGS: 162 18:21:55 39.732206 3.1155 BFGS: 163 18:21:55 39.268753 3.0640 BFGS: 164 18:21:55 38.812971 3.0132 BFGS: 165 18:21:55 38.364754 2.9631 BFGS: 166 18:21:55 37.924000 2.9137 BFGS: 167 18:21:55 37.490606 2.8650 BFGS: 168 18:21:55 37.064472 2.8169 BFGS: 169 18:21:55 36.645502 2.7695 BFGS: 170 18:21:55 36.233215 2.7295 BFGS: 171 18:21:55 35.826586 2.6923 BFGS: 172 18:21:55 35.425495 2.6557 BFGS: 173 18:21:55 35.029865 2.6195 BFGS: 174 18:21:55 34.639622 2.5838 BFGS: 175 18:21:55 34.254692 2.5486 BFGS: 176 18:21:55 33.875003 2.5139 BFGS: 177 18:21:55 33.500486 2.4797 BFGS: 178 18:21:55 33.131071 2.4459 BFGS: 179 18:21:55 32.766691 2.4126 BFGS: 180 18:21:55 32.407280 2.3797 BFGS: 181 18:21:56 32.052773 2.3472 BFGS: 182 18:21:56 31.703106 2.3151 BFGS: 183 18:21:56 31.358217 2.2835 BFGS: 184 18:21:56 31.018044 2.2522 BFGS: 185 18:21:56 30.682528 2.2214 BFGS: 186 18:21:56 30.351609 2.1909 BFGS: 187 18:21:56 30.025229 2.1609 BFGS: 188 18:21:56 29.703333 2.1312 BFGS: 189 18:21:56 29.385864 2.1018 BFGS: 190 18:21:56 29.072767 2.0729 BFGS: 191 18:21:56 28.763989 2.0442 BFGS: 192 18:21:56 28.459477 2.0160 BFGS: 193 18:21:56 28.159179 1.9881 BFGS: 194 18:21:56 27.863044 1.9605 BFGS: 195 18:21:56 27.571023 1.9332 BFGS: 196 18:21:56 27.283067 1.9063 BFGS: 197 18:21:56 26.999126 1.8797 BFGS: 198 18:21:56 26.719154 1.8534 BFGS: 199 18:21:56 26.443105 1.8274 BFGS: 200 18:21:56 26.170932 1.8017 BFGS: 201 18:21:56 25.902545 1.7781 BFGS: 202 18:21:56 25.637289 1.7587 BFGS: 203 18:21:56 25.374933 1.7395 BFGS: 204 18:21:56 25.115441 1.7205 BFGS: 205 18:21:56 24.858779 1.7017 BFGS: 206 18:21:56 24.604915 1.6832 BFGS: 207 18:21:56 24.353815 1.6649 BFGS: 208 18:21:56 24.105448 1.6467 BFGS: 209 18:21:56 23.859780 1.6289 BFGS: 210 18:21:56 23.616782 1.6112 BFGS: 211 18:21:56 23.376422 1.5937 BFGS: 212 18:21:56 23.138671 1.5764 BFGS: 213 18:21:56 22.903499 1.5593 BFGS: 214 18:21:56 22.670877 1.5424 BFGS: 215 18:21:56 22.440776 1.5257 BFGS: 216 18:21:56 22.213167 1.5091 BFGS: 217 18:21:56 21.988025 1.4928 BFGS: 218 18:21:56 21.765321 1.4766 BFGS: 219 18:21:56 21.545028 1.4606 BFGS: 220 18:21:56 21.327120 1.4448 BFGS: 221 18:21:56 21.111572 1.4292 BFGS: 222 18:21:56 20.898357 1.4137 BFGS: 223 18:21:56 20.687451 1.3984 BFGS: 224 18:21:56 20.478829 1.3833 BFGS: 225 18:21:56 20.272467 1.3683 BFGS: 226 18:21:56 20.068341 1.3534 BFGS: 227 18:21:56 19.866427 1.3388 BFGS: 228 18:21:56 19.666703 1.3243 BFGS: 229 18:21:56 19.469145 1.3099 BFGS: 230 18:21:56 19.273731 1.2957 BFGS: 231 18:21:56 19.080438 1.2816 BFGS: 232 18:21:56 18.889246 1.2677 BFGS: 233 18:21:56 18.700132 1.2539 BFGS: 234 18:21:56 18.513076 1.2402 BFGS: 235 18:21:56 18.328057 1.2267 BFGS: 236 18:21:56 18.145053 1.2133 BFGS: 237 18:21:56 17.964046 1.2001 BFGS: 238 18:21:56 17.785015 1.1870 BFGS: 239 18:21:56 17.607940 1.1740 BFGS: 240 18:21:56 17.432802 1.1612 BFGS: 241 18:21:56 17.259583 1.1484 BFGS: 242 18:21:56 17.088263 1.1358 BFGS: 243 18:21:56 16.918823 1.1234 BFGS: 244 18:21:56 16.751246 1.1110 BFGS: 245 18:21:56 16.585514 1.0988 BFGS: 246 18:21:56 16.421609 1.0867 BFGS: 247 18:21:56 16.259513 1.0746 BFGS: 248 18:21:56 16.099209 1.0628 BFGS: 249 18:21:56 15.940680 1.0510 BFGS: 250 18:21:56 15.783910 1.0393 BFGS: 251 18:21:56 15.628881 1.0278 BFGS: 252 18:21:56 15.475578 1.0163 BFGS: 253 18:21:56 15.323984 1.0050 BFGS: 254 18:21:56 15.174084 0.9937 BFGS: 255 18:21:56 15.025861 0.9826 BFGS: 256 18:21:56 14.879301 0.9716 BFGS: 257 18:21:56 14.734388 0.9606 BFGS: 258 18:21:56 14.591107 0.9498 BFGS: 259 18:21:56 14.449443 0.9391 BFGS: 260 18:21:56 14.309382 0.9284 BFGS: 261 18:21:56 14.170909 0.9179 BFGS: 262 18:21:56 14.034009 0.9074 BFGS: 263 18:21:56 13.898670 0.8971 BFGS: 264 18:21:56 13.764876 0.8868 BFGS: 265 18:21:56 13.632614 0.8767 BFGS: 266 18:21:56 13.501870 0.8666 BFGS: 267 18:21:56 13.372632 0.8566 BFGS: 268 18:21:56 13.244885 0.8467 BFGS: 269 18:21:56 13.118617 0.8369 BFGS: 270 18:21:56 12.993815 0.8272 BFGS: 271 18:21:56 12.870466 0.8175 BFGS: 272 18:21:56 12.748557 0.8079 BFGS: 273 18:21:56 12.628077 0.7985 BFGS: 274 18:21:56 12.509012 0.7891 BFGS: 275 18:21:56 12.391351 0.7798 BFGS: 276 18:21:56 12.275082 0.7705 BFGS: 277 18:21:56 12.160192 0.7614 BFGS: 278 18:21:56 12.046671 0.7523 BFGS: 279 18:21:56 11.934506 0.7433 BFGS: 280 18:21:56 11.823686 0.7343 BFGS: 281 18:21:56 11.714200 0.7255 BFGS: 282 18:21:56 11.606037 0.7167 BFGS: 283 18:21:56 11.499185 0.7080 BFGS: 284 18:21:56 11.393634 0.6994 BFGS: 285 18:21:56 11.289373 0.6908 BFGS: 286 18:21:56 11.186392 0.6823 BFGS: 287 18:21:56 11.084679 0.6739 BFGS: 288 18:21:56 10.984225 0.6655 BFGS: 289 18:21:56 10.885019 0.6572 BFGS: 290 18:21:56 10.787051 0.6490 BFGS: 291 18:21:56 10.690310 0.6409 BFGS: 292 18:21:56 10.594788 0.6328 BFGS: 293 18:21:56 10.500474 0.6248 BFGS: 294 18:21:56 10.407358 0.6168 BFGS: 295 18:21:56 10.315431 0.6089 BFGS: 296 18:21:56 10.224684 0.6011 BFGS: 297 18:21:56 10.135106 0.5933 BFGS: 298 18:21:56 10.046689 0.5856 BFGS: 299 18:21:56 9.959423 0.5780 BFGS: 300 18:21:56 9.873299 0.5704 BFGS: 301 18:21:56 9.788309 0.5628 BFGS: 302 18:21:56 9.704444 0.5554 BFGS: 303 18:21:56 9.621693 0.5480 BFGS: 304 18:21:56 9.540050 0.5406 BFGS: 305 18:21:56 9.459505 0.5333 BFGS: 306 18:21:56 9.380015 0.5273 BFGS: 307 18:21:56 9.301197 0.5236 BFGS: 308 18:21:56 9.222943 0.5198 BFGS: 309 18:21:56 9.145250 0.5161 BFGS: 310 18:21:56 9.068113 0.5124 BFGS: 311 18:21:56 8.991527 0.5087 BFGS: 312 18:21:56 8.915489 0.5051 BFGS: 313 18:21:56 8.839994 0.5015 BFGS: 314 18:21:56 8.765038 0.4979 BFGS: 315 18:21:56 8.690616 0.4944 BFGS: 316 18:21:56 8.616724 0.4909 BFGS: 317 18:21:57 8.543359 0.4874 BFGS: 318 18:21:57 8.470517 0.4839 BFGS: 319 18:21:57 8.398192 0.4804 BFGS: 320 18:21:57 8.326382 0.4770 BFGS: 321 18:21:57 8.255082 0.4736 BFGS: 322 18:21:57 8.184289 0.4703 BFGS: 323 18:21:57 8.113998 0.4669 BFGS: 324 18:21:57 8.044206 0.4636 BFGS: 325 18:21:57 7.974910 0.4603 BFGS: 326 18:21:57 7.906105 0.4571 BFGS: 327 18:21:57 7.837788 0.4538 BFGS: 328 18:21:57 7.769954 0.4506 BFGS: 329 18:21:57 7.702602 0.4474 BFGS: 330 18:21:57 7.635726 0.4443 BFGS: 331 18:21:57 7.569324 0.4411 BFGS: 332 18:21:57 7.503392 0.4380 BFGS: 333 18:21:57 7.437927 0.4349 BFGS: 334 18:21:57 7.372925 0.4318 BFGS: 335 18:21:57 7.308382 0.4288 BFGS: 336 18:21:57 7.244296 0.4257 BFGS: 337 18:21:57 7.180664 0.4227 BFGS: 338 18:21:57 7.117481 0.4197 BFGS: 339 18:21:57 7.054745 0.4168 BFGS: 340 18:21:57 6.992452 0.4138 BFGS: 341 18:21:57 6.930600 0.4109 BFGS: 342 18:21:57 6.869185 0.4080 BFGS: 343 18:21:57 6.808204 0.4051 BFGS: 344 18:21:57 6.747654 0.4022 BFGS: 345 18:21:57 6.687532 0.3994 BFGS: 346 18:21:57 6.627835 0.3966 BFGS: 347 18:21:57 6.568560 0.3938 BFGS: 348 18:21:57 6.509704 0.3910 BFGS: 349 18:21:57 6.451264 0.3882 BFGS: 350 18:21:57 6.393238 0.3855 BFGS: 351 18:21:57 6.335622 0.3827 BFGS: 352 18:21:57 6.278413 0.3800 BFGS: 353 18:21:57 6.221609 0.3773 BFGS: 354 18:21:57 6.165208 0.3747 BFGS: 355 18:21:57 6.109205 0.3720 BFGS: 356 18:21:57 6.053599 0.3694 BFGS: 357 18:21:57 5.998386 0.3668 BFGS: 358 18:21:57 5.943565 0.3642 BFGS: 359 18:21:57 5.889132 0.3616 BFGS: 360 18:21:57 5.835085 0.3590 BFGS: 361 18:21:57 5.781422 0.3565 BFGS: 362 18:21:57 5.728139 0.3540 BFGS: 363 18:21:57 5.675234 0.3514 BFGS: 364 18:21:57 5.622705 0.3489 BFGS: 365 18:21:57 5.570548 0.3465 BFGS: 366 18:21:57 5.518763 0.3440 BFGS: 367 18:21:57 5.467345 0.3416 BFGS: 368 18:21:57 5.416294 0.3391 BFGS: 369 18:21:57 5.365605 0.3367 BFGS: 370 18:21:57 5.315278 0.3343 BFGS: 371 18:21:57 5.265309 0.3319 BFGS: 372 18:21:57 5.215696 0.3296 BFGS: 373 18:21:57 5.166437 0.3272 BFGS: 374 18:21:57 5.117530 0.3249 BFGS: 375 18:21:57 5.068972 0.3226 BFGS: 376 18:21:57 5.020761 0.3203 BFGS: 377 18:21:57 4.972895 0.3180 BFGS: 378 18:21:57 4.925371 0.3157 BFGS: 379 18:21:57 4.878188 0.3134 BFGS: 380 18:21:57 4.831343 0.3112 BFGS: 381 18:21:57 4.784834 0.3089 BFGS: 382 18:21:57 4.738659 0.3067 BFGS: 383 18:21:57 4.692815 0.3045 BFGS: 384 18:21:57 4.647302 0.3023 BFGS: 385 18:21:57 4.602115 0.3002 BFGS: 386 18:21:57 4.557255 0.2980 BFGS: 387 18:21:57 4.512717 0.2958 BFGS: 388 18:21:57 4.468502 0.2937 BFGS: 389 18:21:57 4.424605 0.2916 BFGS: 390 18:21:57 4.381026 0.2895 BFGS: 391 18:21:57 4.337762 0.2874 BFGS: 392 18:21:57 4.294812 0.2853 BFGS: 393 18:21:57 4.252173 0.2832 BFGS: 394 18:21:57 4.209844 0.2812 BFGS: 395 18:21:57 4.167822 0.2791 BFGS: 396 18:21:57 4.126106 0.2771 BFGS: 397 18:21:57 4.084694 0.2751 BFGS: 398 18:21:57 4.043584 0.2731 BFGS: 399 18:21:57 4.002774 0.2711 BFGS: 400 18:21:57 3.962262 0.2691 BFGS: 401 18:21:57 3.922046 0.2671 BFGS: 402 18:21:57 3.882126 0.2652 BFGS: 403 18:21:57 3.842498 0.2632 BFGS: 404 18:21:57 3.803161 0.2613 BFGS: 405 18:21:57 3.764114 0.2594 BFGS: 406 18:21:57 3.725354 0.2574 BFGS: 407 18:21:57 3.686880 0.2555 BFGS: 408 18:21:57 3.648690 0.2537 BFGS: 409 18:21:57 3.610783 0.2518 BFGS: 410 18:21:57 3.573156 0.2499 BFGS: 411 18:21:57 3.535808 0.2481 BFGS: 412 18:21:57 3.498738 0.2462 BFGS: 413 18:21:57 3.461944 0.2444 BFGS: 414 18:21:57 3.425423 0.2426 BFGS: 415 18:21:57 3.389175 0.2407 BFGS: 416 18:21:57 3.353198 0.2389 BFGS: 417 18:21:57 3.317490 0.2372 BFGS: 418 18:21:57 3.282049 0.2354 BFGS: 419 18:21:57 3.246875 0.2336 BFGS: 420 18:21:57 3.211965 0.2319 BFGS: 421 18:21:57 3.177319 0.2301 BFGS: 422 18:21:57 3.142933 0.2284 BFGS: 423 18:21:57 3.108808 0.2266 BFGS: 424 18:21:57 3.074941 0.2249 BFGS: 425 18:21:57 3.041331 0.2232 BFGS: 426 18:21:57 3.007976 0.2215 BFGS: 427 18:21:57 2.974875 0.2198 BFGS: 428 18:21:57 2.942027 0.2182 BFGS: 429 18:21:57 2.909430 0.2165 BFGS: 430 18:21:57 2.877082 0.2148 BFGS: 431 18:21:57 2.844982 0.2132 BFGS: 432 18:21:57 2.813129 0.2115 BFGS: 433 18:21:57 2.781521 0.2099 BFGS: 434 18:21:57 2.750158 0.2083 BFGS: 435 18:21:57 2.719036 0.2067 BFGS: 436 18:21:57 2.688156 0.2051 BFGS: 437 18:21:57 2.657515 0.2035 BFGS: 438 18:21:57 2.627113 0.2019 BFGS: 439 18:21:57 2.596948 0.2003 BFGS: 440 18:21:57 2.567019 0.1987 BFGS: 441 18:21:57 2.537324 0.1972 BFGS: 442 18:21:57 2.507862 0.1956 BFGS: 443 18:21:57 2.478631 0.1941 BFGS: 444 18:21:57 2.449632 0.1926 BFGS: 445 18:21:57 2.420861 0.1910 BFGS: 446 18:21:57 2.392318 0.1895 BFGS: 447 18:21:57 2.364002 0.1880 BFGS: 448 18:21:57 2.335911 0.1865 BFGS: 449 18:21:57 2.308044 0.1850 BFGS: 450 18:21:57 2.280400 0.1836 BFGS: 451 18:21:57 2.252978 0.1821 BFGS: 452 18:21:57 2.225775 0.1806 BFGS: 453 18:21:57 2.198793 0.1792 BFGS: 454 18:21:57 2.172028 0.1777 BFGS: 455 18:21:57 2.145479 0.1763 BFGS: 456 18:21:57 2.119147 0.1748 BFGS: 457 18:21:57 2.093028 0.1734 BFGS: 458 18:21:57 2.067123 0.1720 BFGS: 459 18:21:57 2.041430 0.1706 BFGS: 460 18:21:57 2.015948 0.1692 BFGS: 461 18:21:57 1.990675 0.1678 BFGS: 462 18:21:58 1.965612 0.1664 BFGS: 463 18:21:58 1.940755 0.1650 BFGS: 464 18:21:58 1.916105 0.1636 BFGS: 465 18:21:58 1.891660 0.1623 BFGS: 466 18:21:58 1.867419 0.1609 BFGS: 467 18:21:58 1.843381 0.1596 BFGS: 468 18:21:58 1.819546 0.1582 BFGS: 469 18:21:58 1.795911 0.1569 BFGS: 470 18:21:58 1.772475 0.1556 BFGS: 471 18:21:58 1.749239 0.1543 BFGS: 472 18:21:58 1.726200 0.1529 BFGS: 473 18:21:58 1.703357 0.1516 BFGS: 474 18:21:58 1.680710 0.1503 BFGS: 475 18:21:58 1.658258 0.1490 BFGS: 476 18:21:58 1.635999 0.1478 BFGS: 477 18:21:58 1.613932 0.1465 BFGS: 478 18:21:58 1.592057 0.1452 BFGS: 479 18:21:58 1.570372 0.1439 BFGS: 480 18:21:58 1.548877 0.1427 BFGS: 481 18:21:58 1.527570 0.1414 BFGS: 482 18:21:58 1.506450 0.1402 BFGS: 483 18:21:58 1.485517 0.1389 BFGS: 484 18:21:58 1.464769 0.1377 BFGS: 485 18:21:58 1.444205 0.1365 BFGS: 486 18:21:58 1.423825 0.1353 BFGS: 487 18:21:58 1.403628 0.1340 BFGS: 488 18:21:58 1.383612 0.1328 BFGS: 489 18:21:58 1.363777 0.1316 BFGS: 490 18:21:58 1.344121 0.1304 BFGS: 491 18:21:58 1.324644 0.1293 BFGS: 492 18:21:58 1.305345 0.1281 BFGS: 493 18:21:58 1.286223 0.1269 BFGS: 494 18:21:58 1.267277 0.1257 BFGS: 495 18:21:58 1.248506 0.1246 BFGS: 496 18:21:58 1.229910 0.1234 BFGS: 497 18:21:58 1.211486 0.1222 BFGS: 498 18:21:58 1.193235 0.1211 BFGS: 499 18:21:58 1.175155 0.1200 BFGS: 500 18:21:58 1.157246 0.1188 BFGS: 501 18:21:58 1.139507 0.1177 BFGS: 502 18:21:58 1.121937 0.1166 BFGS: 503 18:21:58 1.104534 0.1155 BFGS: 504 18:21:58 1.087299 0.1143 BFGS: 505 18:21:58 1.070230 0.1132 BFGS: 506 18:21:58 1.053327 0.1121 BFGS: 507 18:21:58 1.036588 0.1110 BFGS: 508 18:21:58 1.020014 0.1100 BFGS: 509 18:21:58 1.003602 0.1089 BFGS: 510 18:21:58 0.987352 0.1078 BFGS: 511 18:21:58 0.971263 0.1067 BFGS: 512 18:21:58 0.955336 0.1057 BFGS: 513 18:21:58 0.939567 0.1046 BFGS: 514 18:21:58 0.923958 0.1035 BFGS: 515 18:21:58 0.908507 0.1025 BFGS: 516 18:21:58 0.893213 0.1014 BFGS: 517 18:21:58 0.878076 0.1004 BFGS: 518 18:21:58 0.863094 0.0994 BFGS: 519 18:21:58 0.848268 0.0983 BFGS: 520 18:21:58 0.833595 0.0973 BFGS: 521 18:21:58 0.819076 0.0963 BFGS: 522 18:21:58 0.804710 0.0953 BFGS: 523 18:21:58 0.790496 0.0943 BFGS: 524 18:21:58 0.776433 0.0933 BFGS: 525 18:21:58 0.762520 0.0923 BFGS: 526 18:21:58 0.748757 0.0913 BFGS: 527 18:21:58 0.735143 0.0903 BFGS: 528 18:21:58 0.721677 0.0893 BFGS: 529 18:21:58 0.708358 0.0883 BFGS: 530 18:21:58 0.695186 0.0873 BFGS: 531 18:21:58 0.682161 0.0864 BFGS: 532 18:21:58 0.669280 0.0854 BFGS: 533 18:21:58 0.656544 0.0844 BFGS: 534 18:21:58 0.643953 0.0835 BFGS: 535 18:21:58 0.631504 0.0825 BFGS: 536 18:21:58 0.619198 0.0816 BFGS: 537 18:21:58 0.607033 0.0806 BFGS: 538 18:21:58 0.595010 0.0797 BFGS: 539 18:21:58 0.583127 0.0788 BFGS: 540 18:21:58 0.571384 0.0778 BFGS: 541 18:21:58 0.559780 0.0769 BFGS: 542 18:21:58 0.548314 0.0760 BFGS: 543 18:21:58 0.536986 0.0751 BFGS: 544 18:21:58 0.525795 0.0742 BFGS: 545 18:21:58 0.514741 0.0732 BFGS: 546 18:21:58 0.503822 0.0723 BFGS: 547 18:21:58 0.493038 0.0714 BFGS: 548 18:21:58 0.482389 0.0705 BFGS: 549 18:21:58 0.471874 0.0697 BFGS: 550 18:21:58 0.461491 0.0688 BFGS: 551 18:21:58 0.451242 0.0679 BFGS: 552 18:21:58 0.441124 0.0670 BFGS: 553 18:21:58 0.431137 0.0661 BFGS: 554 18:21:58 0.421281 0.0653 BFGS: 555 18:21:58 0.411555 0.0644 BFGS: 556 18:21:58 0.401959 0.0635 BFGS: 557 18:21:58 0.392491 0.0627 BFGS: 558 18:21:58 0.383151 0.0618 BFGS: 559 18:21:58 0.373939 0.0610 BFGS: 560 18:21:58 0.364854 0.0601 BFGS: 561 18:21:58 0.355895 0.0593 BFGS: 562 18:21:58 0.347062 0.0585 BFGS: 563 18:21:58 0.338354 0.0576 BFGS: 564 18:21:58 0.329771 0.0568 BFGS: 565 18:21:58 0.321312 0.0560 BFGS: 566 18:21:58 0.312976 0.0552 BFGS: 567 18:21:58 0.304763 0.0543 BFGS: 568 18:21:58 0.296672 0.0535 BFGS: 569 18:21:58 0.288703 0.0527 BFGS: 570 18:21:58 0.280855 0.0519 BFGS: 571 18:21:58 0.273127 0.0511 BFGS: 572 18:21:58 0.265520 0.0503 BFGS: 573 18:21:58 0.258032 0.0495 BFGS: 574 18:21:58 0.250662 0.0487 BFGS: 575 18:21:58 0.243411 0.0479 BFGS: 576 18:21:58 0.236278 0.0472 BFGS: 577 18:21:58 0.229262 0.0464 BFGS: 578 18:21:58 0.222363 0.0456 BFGS: 579 18:21:58 0.215580 0.0448 BFGS: 580 18:21:58 0.208913 0.0441 BFGS: 581 18:21:58 0.202360 0.0433 BFGS: 582 18:21:58 0.195922 0.0425 BFGS: 583 18:21:58 0.189599 0.0418 BFGS: 584 18:21:58 0.183388 0.0410 BFGS: 585 18:21:58 0.177291 0.0403 BFGS: 586 18:21:58 0.171306 0.0395 BFGS: 587 18:21:58 0.165433 0.0388 BFGS: 588 18:21:58 0.159671 0.0380 BFGS: 589 18:21:58 0.154021 0.0373 BFGS: 590 18:21:58 0.148480 0.0366 BFGS: 591 18:21:58 0.143050 0.0358 BFGS: 592 18:21:58 0.137729 0.0351 BFGS: 593 18:21:58 0.132517 0.0344 BFGS: 594 18:21:58 0.127413 0.0337 BFGS: 595 18:21:58 0.122417 0.0329 BFGS: 596 18:21:58 0.117529 0.0322 BFGS: 597 18:21:58 0.112748 0.0315 BFGS: 598 18:21:58 0.108073 0.0308 BFGS: 599 18:21:58 0.103504 0.0301 BFGS: 600 18:21:58 0.099040 0.0294 BFGS: 601 18:21:58 0.094682 0.0287 BFGS: 602 18:21:58 0.090428 0.0280 BFGS: 603 18:21:58 0.086278 0.0273 BFGS: 604 18:21:58 0.082232 0.0266 BFGS: 605 18:21:58 0.078289 0.0259 BFGS: 606 18:21:58 0.074448 0.0253 BFGS: 607 18:21:58 0.070710 0.0246 BFGS: 608 18:21:59 0.067073 0.0239 BFGS: 609 18:21:59 0.063538 0.0232 BFGS: 610 18:21:59 0.060104 0.0226 BFGS: 611 18:21:59 0.056770 0.0219 BFGS: 612 18:21:59 0.053536 0.0212 BFGS: 613 18:21:59 0.050401 0.0206 BFGS: 614 18:21:59 0.047366 0.0199 BFGS: 615 18:21:59 0.044429 0.0193 BFGS: 616 18:21:59 0.041591 0.0186 BFGS: 617 18:21:59 0.038850 0.0179 BFGS: 618 18:21:59 0.036206 0.0173 BFGS: 619 18:21:59 0.033660 0.0167 BFGS: 620 18:21:59 0.031209 0.0160 BFGS: 621 18:21:59 0.028855 0.0154 BFGS: 622 18:21:59 0.026597 0.0147 BFGS: 623 18:21:59 0.024433 0.0141 BFGS: 624 18:21:59 0.022365 0.0135 BFGS: 625 18:21:59 0.020390 0.0128 BFGS: 626 18:21:59 0.018510 0.0122 BFGS: 627 18:21:59 0.016723 0.0116 BFGS: 628 18:21:59 0.015030 0.0110 BFGS: 629 18:21:59 0.013429 0.0104 BFGS: 630 18:21:59 0.011920 0.0098 BFGS: 631 18:21:59 0.010503 0.0091 BFGS: 632 18:21:59 0.009178 0.0085 BFGS: 633 18:21:59 0.007944 0.0079 BFGS: 634 18:21:59 0.006800 0.0073 BFGS: 635 18:21:59 0.005747 0.0067 BFGS: 636 18:21:59 0.004784 0.0061 BFGS: 637 18:21:59 0.003910 0.0055 BFGS: 638 18:21:59 0.003125 0.0049 BFGS: 639 18:21:59 0.002429 0.0043 BFGS: 640 18:21:59 0.001822 0.0038 BFGS: 641 18:21:59 0.001302 0.0032 BFGS: 642 18:21:59 0.000870 0.0026 BFGS: 643 18:21:59 0.000525 0.0020 BFGS: 644 18:21:59 0.000267 0.0014 BFGS: 645 18:21:59 0.000096 0.0009 BFGS: 646 18:21:59 0.000011 0.0003 BFGS: 647 18:21:59 0.000000 0.0000 BFGS: 648 18:21:59 0.000000 0.0000 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