element(s): ['C'] AFLOW prototype label: A_hP12_194_e2f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.18686753] [0.33333333 0.66666667 0.52076763] [0.33333333 0.66666667 0.6450971 ]] spacegroup = 194 cell = [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]] ========================================= Step Time Energy fmax BFGS: 0 15:25:51 1586.043492 208.713148 BFGS: 1 15:25:51 1555.231053 202.789784 BFGS: 2 15:25:51 1530.551384 201.315074 BFGS: 3 15:25:51 1501.346081 195.392517 BFGS: 4 15:25:51 1475.953136 193.351394 BFGS: 5 15:25:51 1448.216826 187.409412 BFGS: 6 15:25:51 1421.723295 182.800476 BFGS: 7 15:25:51 1396.157960 178.343029 BFGS: 8 15:25:51 1371.652377 174.099326 BFGS: 9 15:25:51 1348.215382 170.050436 BFGS: 10 15:25:51 1325.878025 166.195926 BFGS: 11 15:25:51 1304.667954 162.537646 BFGS: 12 15:25:51 1284.606452 159.076964 BFGS: 13 15:25:51 1265.706587 155.821833 BFGS: 14 15:25:51 1248.002500 152.765335 BFGS: 15 15:25:51 1231.483662 149.905289 BFGS: 16 15:25:51 1216.124587 147.236160 BFGS: 17 15:25:51 1201.885890 144.750671 BFGS: 18 15:25:51 1188.749844 142.444745 BFGS: 19 15:25:51 1176.675619 140.315345 BFGS: 20 15:25:51 1165.621129 138.352087 BFGS: 21 15:25:51 1155.498853 136.541304 BFGS: 22 15:25:51 1146.223263 134.865904 BFGS: 23 15:25:51 1137.706855 133.312329 BFGS: 24 15:25:51 1129.862064 131.868441 BFGS: 25 15:25:51 1122.604144 130.521707 BFGS: 26 15:25:51 1115.867670 129.263557 BFGS: 27 15:25:51 1109.583913 128.132558 BFGS: 28 15:25:51 1103.687310 127.576609 BFGS: 29 15:25:51 1098.121069 127.059935 BFGS: 30 15:25:51 1092.836382 126.573308 BFGS: 31 15:25:51 1087.791708 126.108901 BFGS: 32 15:25:51 1082.952022 125.660174 BFGS: 33 15:25:51 1078.288005 125.221722 BFGS: 34 15:25:51 1073.775217 124.789109 BFGS: 35 15:25:51 1069.393319 124.358733 BFGS: 36 15:25:51 1065.125368 123.927683 BFGS: 37 15:25:51 1060.957201 123.493628 BFGS: 38 15:25:51 1056.876810 123.065289 BFGS: 39 15:25:51 1052.875904 122.649245 BFGS: 40 15:25:51 1048.948768 122.229783 BFGS: 41 15:25:51 1045.086711 121.802705 BFGS: 42 15:25:51 1041.282741 121.370380 BFGS: 43 15:25:51 1037.530894 120.928842 BFGS: 44 15:25:51 1033.825927 120.478045 BFGS: 45 15:25:51 1030.163180 120.021459 BFGS: 46 15:25:51 1026.539352 119.555042 BFGS: 47 15:25:51 1022.950496 119.078363 BFGS: 48 15:25:51 1019.393095 118.595616 BFGS: 49 15:25:51 1015.865552 118.105836 BFGS: 50 15:25:51 1012.364090 117.604451 BFGS: 51 15:25:51 1008.886456 117.098101 BFGS: 52 15:25:51 1005.429181 116.580501 BFGS: 53 15:25:51 1001.990847 116.059309 BFGS: 54 15:25:51 998.568130 115.521448 BFGS: 55 15:25:51 995.160571 114.977013 BFGS: 56 15:25:51 991.766146 114.420039 BFGS: 57 15:25:51 988.383468 113.854633 BFGS: 58 15:25:51 985.010728 113.279027 BFGS: 59 15:25:51 981.646301 112.698325 BFGS: 60 15:25:51 978.288827 112.108872 BFGS: 61 15:25:51 974.936727 111.513139 BFGS: 62 15:25:51 971.588510 110.912785 BFGS: 63 15:25:51 968.243145 110.303388 BFGS: 64 15:25:51 964.899571 109.695157 BFGS: 65 15:25:51 961.559120 109.086504 BFGS: 66 15:25:51 958.219275 108.469925 BFGS: 67 15:25:51 954.878964 107.845835 BFGS: 68 15:25:51 951.536992 107.214316 BFGS: 69 15:25:51 948.192281 106.575607 BFGS: 70 15:25:51 944.843755 105.929874 BFGS: 71 15:25:51 941.490385 105.277320 BFGS: 72 15:25:51 938.131175 104.618134 BFGS: 73 15:25:51 934.765159 103.952509 BFGS: 74 15:25:51 931.391405 103.280643 BFGS: 75 15:25:51 928.009009 102.602728 BFGS: 76 15:25:51 924.617102 101.918964 BFGS: 77 15:25:51 921.214839 101.229543 BFGS: 78 15:25:51 917.801409 100.534666 BFGS: 79 15:25:51 914.375851 99.842941 BFGS: 80 15:25:51 910.937481 99.145078 BFGS: 81 15:25:51 907.486851 98.443184 BFGS: 82 15:25:51 904.022461 97.736258 BFGS: 83 15:25:51 900.544171 97.025244 BFGS: 84 15:25:51 897.050994 96.309856 BFGS: 85 15:25:51 893.542569 95.590602 BFGS: 86 15:25:51 890.018141 94.867468 BFGS: 87 15:25:51 886.477095 94.149477 BFGS: 88 15:25:51 882.921717 93.431405 BFGS: 89 15:25:51 879.349203 92.709127 BFGS: 90 15:25:51 875.760377 91.984555 BFGS: 91 15:25:51 872.154033 91.256830 BFGS: 92 15:25:51 868.530236 90.526756 BFGS: 93 15:25:51 864.888367 89.833194 BFGS: 94 15:25:51 861.228219 89.401900 BFGS: 95 15:25:51 857.549313 88.970202 BFGS: 96 15:25:51 853.854168 88.536637 BFGS: 97 15:25:51 850.140458 88.102322 BFGS: 98 15:25:51 846.408888 87.666638 BFGS: 99 15:25:51 842.658787 87.229720 BFGS: 100 15:25:51 838.890253 86.791559 BFGS: 101 15:25:51 835.102987 86.354579 BFGS: 102 15:25:51 831.297794 85.915901 BFGS: 103 15:25:51 827.474164 85.475648 BFGS: 104 15:25:51 823.632344 85.033598 BFGS: 105 15:25:51 819.772226 84.589730 BFGS: 106 15:25:51 815.893930 84.143926 BFGS: 107 15:25:51 811.997454 83.696279 BFGS: 108 15:25:51 808.085253 83.246156 BFGS: 109 15:25:51 804.157181 82.794004 BFGS: 110 15:25:51 800.212616 82.340065 BFGS: 111 15:25:51 796.252202 81.884122 BFGS: 112 15:25:51 792.275909 81.426209 BFGS: 113 15:25:51 788.284157 80.966241 BFGS: 114 15:25:51 784.277125 80.504201 BFGS: 115 15:25:51 780.255186 80.040048 BFGS: 116 15:25:51 776.219280 79.573649 BFGS: 117 15:25:51 772.169356 79.105183 BFGS: 118 15:25:51 768.105903 78.634582 BFGS: 119 15:25:51 764.029326 78.161862 BFGS: 120 15:25:51 759.940044 77.687004 BFGS: 121 15:25:51 755.838476 77.212295 BFGS: 122 15:25:51 751.725947 76.737745 BFGS: 123 15:25:52 747.603165 76.263645 BFGS: 124 15:25:52 743.471524 75.787882 BFGS: 125 15:25:52 739.331254 75.310433 BFGS: 126 15:25:52 735.182969 74.831307 BFGS: 127 15:25:52 731.027318 74.350523 BFGS: 128 15:25:52 726.864794 73.868135 BFGS: 129 15:25:52 722.696116 73.384159 BFGS: 130 15:25:52 718.521801 72.898912 BFGS: 131 15:25:52 714.342326 72.415386 BFGS: 132 15:25:52 710.156772 71.931005 BFGS: 133 15:25:52 705.967648 71.446678 BFGS: 134 15:25:52 701.774303 70.961215 BFGS: 135 15:25:52 697.578572 70.474436 BFGS: 136 15:25:52 693.380766 69.986475 BFGS: 137 15:25:52 689.181706 69.497368 BFGS: 138 15:25:52 684.982027 69.007190 BFGS: 139 15:25:52 680.782459 68.516001 BFGS: 140 15:25:52 676.583678 68.023873 BFGS: 141 15:25:52 672.386404 67.530871 BFGS: 142 15:25:52 668.191327 67.037070 BFGS: 143 15:25:52 663.999158 66.542540 BFGS: 144 15:25:52 659.810595 66.047355 BFGS: 145 15:25:52 655.626342 65.551588 BFGS: 146 15:25:52 651.447096 65.055316 BFGS: 147 15:25:52 647.273554 64.558613 BFGS: 148 15:25:52 643.106394 64.063211 BFGS: 149 15:25:52 638.945713 63.571316 BFGS: 150 15:25:52 634.792854 63.086984 BFGS: 151 15:25:52 630.646593 62.605233 BFGS: 152 15:25:52 626.509019 62.123566 BFGS: 153 15:25:52 622.380456 61.642084 BFGS: 154 15:25:52 618.261535 61.160862 BFGS: 155 15:25:52 614.152888 60.679964 BFGS: 156 15:25:52 610.055114 60.199461 BFGS: 157 15:25:52 605.968816 59.719422 BFGS: 158 15:25:52 601.894423 59.240855 BFGS: 159 15:25:52 597.834392 58.763382 BFGS: 160 15:25:52 593.789111 58.290930 BFGS: 161 15:25:52 589.760881 57.819800 BFGS: 162 15:25:52 585.748544 57.349775 BFGS: 163 15:25:52 581.752364 56.880936 BFGS: 164 15:25:52 577.772827 56.413335 BFGS: 165 15:25:52 573.810391 55.947030 BFGS: 166 15:25:52 569.865509 55.482073 BFGS: 167 15:25:52 565.938619 55.018518 BFGS: 168 15:25:52 562.030147 54.556414 BFGS: 169 15:25:52 558.140504 54.095812 BFGS: 170 15:25:52 554.270006 53.638759 BFGS: 171 15:25:52 550.420228 53.183456 BFGS: 172 15:25:52 546.590651 52.732925 BFGS: 173 15:25:52 542.780070 52.292738 BFGS: 174 15:25:52 538.985860 51.859292 BFGS: 175 15:25:52 535.208226 51.427444 BFGS: 176 15:25:52 531.448676 50.997292 BFGS: 177 15:25:52 527.708486 50.568895 BFGS: 178 15:25:52 523.988345 50.142361 BFGS: 179 15:25:52 520.288806 49.717811 BFGS: 180 15:25:52 516.610717 49.295235 BFGS: 181 15:25:52 512.954037 48.874669 BFGS: 182 15:25:52 509.318932 48.456140 BFGS: 183 15:25:52 505.705612 48.039673 BFGS: 184 15:25:52 502.114283 47.625287 BFGS: 185 15:25:52 498.545142 47.213004 BFGS: 186 15:25:52 494.998348 46.802844 BFGS: 187 15:25:52 491.474426 46.394853 BFGS: 188 15:25:52 487.973567 45.989068 BFGS: 189 15:25:52 484.495852 45.585506 BFGS: 190 15:25:52 481.041406 45.184180 BFGS: 191 15:25:52 477.610309 44.787091 BFGS: 192 15:25:52 474.202305 44.394356 BFGS: 193 15:25:52 470.817097 44.007855 BFGS: 194 15:25:52 467.454315 43.623553 BFGS: 195 15:25:52 464.114299 43.241453 BFGS: 196 15:25:52 460.797218 42.861562 BFGS: 197 15:25:52 457.503181 42.483887 BFGS: 198 15:25:52 454.232276 42.108433 BFGS: 199 15:25:52 450.984579 41.735207 BFGS: 200 15:25:52 447.759942 41.378570 BFGS: 201 15:25:52 444.554586 41.029084 BFGS: 202 15:25:52 441.368363 40.681534 BFGS: 203 15:25:52 438.201970 40.337394 BFGS: 204 15:25:52 435.054494 39.996532 BFGS: 205 15:25:52 431.925849 39.660318 BFGS: 206 15:25:52 428.817693 39.326706 BFGS: 207 15:25:52 425.729966 38.995132 BFGS: 208 15:25:52 422.662940 38.665591 BFGS: 209 15:25:52 419.616734 38.338082 BFGS: 210 15:25:52 416.591411 38.012601 BFGS: 211 15:25:52 413.587007 37.689146 BFGS: 212 15:25:52 410.603544 37.367715 BFGS: 213 15:25:52 407.641040 37.048305 BFGS: 214 15:25:52 404.699389 36.737704 BFGS: 215 15:25:52 401.777626 36.431942 BFGS: 216 15:25:52 398.875469 36.128054 BFGS: 217 15:25:52 395.992927 35.826037 BFGS: 218 15:25:52 393.130009 35.525887 BFGS: 219 15:25:52 390.286721 35.227601 BFGS: 220 15:25:52 387.463063 34.931173 BFGS: 221 15:25:52 384.659034 34.636599 BFGS: 222 15:25:52 381.874629 34.343874 BFGS: 223 15:25:52 379.109839 34.052993 BFGS: 224 15:25:52 376.364653 33.763949 BFGS: 225 15:25:52 373.639056 33.476737 BFGS: 226 15:25:52 370.933031 33.191350 BFGS: 227 15:25:52 368.246555 32.907782 BFGS: 228 15:25:52 365.579607 32.626025 BFGS: 229 15:25:52 362.932160 32.346073 BFGS: 230 15:25:52 360.304184 32.067918 BFGS: 231 15:25:52 357.695649 31.791553 BFGS: 232 15:25:52 355.106430 31.519842 BFGS: 233 15:25:52 352.537699 31.255011 BFGS: 234 15:25:52 349.989476 30.994575 BFGS: 235 15:25:52 347.460343 30.743294 BFGS: 236 15:25:52 344.949210 30.493713 BFGS: 237 15:25:52 342.456024 30.245821 BFGS: 238 15:25:52 339.980731 29.999609 BFGS: 239 15:25:52 337.523276 29.755068 BFGS: 240 15:25:52 335.083607 29.512187 BFGS: 241 15:25:52 332.661666 29.271099 BFGS: 242 15:25:52 330.257151 29.032352 BFGS: 243 15:25:52 327.869457 28.795259 BFGS: 244 15:25:52 325.498882 28.559954 BFGS: 245 15:25:52 323.145386 28.326562 BFGS: 246 15:25:52 320.808850 28.094807 BFGS: 247 15:25:52 318.489458 27.864678 BFGS: 248 15:25:52 316.187286 27.636164 BFGS: 249 15:25:52 313.902348 27.409255 BFGS: 250 15:25:52 311.634623 27.183940 BFGS: 251 15:25:52 309.384068 26.960208 BFGS: 252 15:25:52 307.150627 26.738047 BFGS: 253 15:25:52 304.934236 26.517447 BFGS: 254 15:25:52 302.734828 26.298395 BFGS: 255 15:25:52 300.552330 26.080881 BFGS: 256 15:25:52 298.386668 25.864893 BFGS: 257 15:25:52 296.237766 25.650420 BFGS: 258 15:25:52 294.105546 25.437450 BFGS: 259 15:25:52 291.989932 25.225972 BFGS: 260 15:25:52 289.890843 25.015975 BFGS: 261 15:25:52 287.808123 24.811092 BFGS: 262 15:25:52 285.741382 24.608599 BFGS: 263 15:25:52 283.690474 24.407500 BFGS: 264 15:25:52 281.655299 24.207784 BFGS: 265 15:25:52 279.635765 24.009439 BFGS: 266 15:25:52 277.631787 23.812456 BFGS: 267 15:25:52 275.643283 23.616824 BFGS: 268 15:25:52 273.670174 23.422531 BFGS: 269 15:25:52 271.712381 23.229568 BFGS: 270 15:25:52 269.769827 23.037924 BFGS: 271 15:25:52 267.842435 22.847588 BFGS: 272 15:25:52 265.930128 22.658551 BFGS: 273 15:25:52 264.032832 22.470801 BFGS: 274 15:25:52 262.150468 22.284329 BFGS: 275 15:25:52 260.282961 22.099134 BFGS: 276 15:25:52 258.430145 21.916057 BFGS: 277 15:25:52 256.593142 21.734298 BFGS: 278 15:25:52 254.771565 21.553833 BFGS: 279 15:25:52 252.965115 21.374644 BFGS: 280 15:25:52 251.173560 21.196717 BFGS: 281 15:25:52 249.396713 21.020037 BFGS: 282 15:25:52 247.634419 20.844591 BFGS: 283 15:25:52 245.886543 20.670367 BFGS: 284 15:25:52 244.152967 20.497353 BFGS: 285 15:25:52 242.433586 20.325538 BFGS: 286 15:25:53 240.728298 20.154911 BFGS: 287 15:25:53 239.037010 19.985461 BFGS: 288 15:25:53 237.359591 19.817318 BFGS: 289 15:25:53 235.695525 19.650416 BFGS: 290 15:25:53 234.044630 19.485290 BFGS: 291 15:25:53 232.408050 19.321485 BFGS: 292 15:25:53 230.785251 19.158879 BFGS: 293 15:25:53 229.176139 18.997460 BFGS: 294 15:25:53 227.580618 18.837218 BFGS: 295 15:25:53 225.998596 18.678141 BFGS: 296 15:25:53 224.429980 18.520219 BFGS: 297 15:25:53 222.874677 18.363441 BFGS: 298 15:25:53 221.332595 18.207795 BFGS: 299 15:25:53 219.803643 18.053272 BFGS: 300 15:25:53 218.287730 17.899861 BFGS: 301 15:25:53 216.784765 17.747552 BFGS: 302 15:25:53 215.294658 17.596333 BFGS: 303 15:25:53 213.817322 17.446196 BFGS: 304 15:25:53 212.352666 17.297129 BFGS: 305 15:25:53 210.900603 17.149123 BFGS: 306 15:25:53 209.461046 17.002168 BFGS: 307 15:25:53 208.033908 16.856255 BFGS: 308 15:25:53 206.619103 16.711372 BFGS: 309 15:25:53 205.216545 16.567512 BFGS: 310 15:25:53 203.826150 16.424663 BFGS: 311 15:25:53 202.447833 16.282818 BFGS: 312 15:25:53 201.081511 16.141966 BFGS: 313 15:25:53 199.727100 16.002098 BFGS: 314 15:25:53 198.384518 15.863205 BFGS: 315 15:25:53 197.053684 15.725279 BFGS: 316 15:25:53 195.734515 15.588310 BFGS: 317 15:25:53 194.426883 15.455809 BFGS: 318 15:25:53 193.130381 15.328484 BFGS: 319 15:25:53 191.844844 15.202027 BFGS: 320 15:25:53 190.570143 15.076430 BFGS: 321 15:25:53 189.306164 14.951680 BFGS: 322 15:25:53 188.052803 14.827770 BFGS: 323 15:25:53 186.809937 14.706172 BFGS: 324 15:25:53 185.577119 14.586225 BFGS: 325 15:25:53 184.354034 14.471431 BFGS: 326 15:25:53 183.139762 14.357643 BFGS: 327 15:25:53 181.934355 14.244559 BFGS: 328 15:25:53 180.737892 14.132177 BFGS: 329 15:25:53 179.550417 14.020547 BFGS: 330 15:25:53 178.372078 13.909795 BFGS: 331 15:25:53 177.203545 13.799789 BFGS: 332 15:25:53 176.044663 13.690520 BFGS: 333 15:25:53 174.895298 13.581978 BFGS: 334 15:25:53 173.755328 13.474155 BFGS: 335 15:25:53 172.624646 13.367042 BFGS: 336 15:25:53 171.503154 13.260633 BFGS: 337 15:25:53 170.390762 13.154920 BFGS: 338 15:25:53 169.287387 13.049895 BFGS: 339 15:25:53 168.192951 12.945552 BFGS: 340 15:25:53 167.107349 12.843232 BFGS: 341 15:25:53 166.030323 12.743092 BFGS: 342 15:25:53 164.961797 12.643621 BFGS: 343 15:25:53 163.901601 12.547971 BFGS: 344 15:25:53 162.849296 12.455535 BFGS: 345 15:25:53 161.804796 12.363710 BFGS: 346 15:25:53 160.768050 12.272491 BFGS: 347 15:25:53 159.738997 12.181874 BFGS: 348 15:25:53 158.717711 12.091859 BFGS: 349 15:25:53 157.704136 12.002442 BFGS: 350 15:25:53 156.698204 11.913617 BFGS: 351 15:25:53 155.699847 11.825378 BFGS: 352 15:25:53 154.709002 11.737719 BFGS: 353 15:25:53 153.725609 11.650634 BFGS: 354 15:25:53 152.749609 11.564118 BFGS: 355 15:25:53 151.780945 11.478166 BFGS: 356 15:25:53 150.819564 11.392773 BFGS: 357 15:25:53 149.865410 11.307933 BFGS: 358 15:25:53 148.918431 11.223641 BFGS: 359 15:25:53 147.978577 11.139892 BFGS: 360 15:25:53 147.045797 11.056681 BFGS: 361 15:25:53 146.120040 10.974004 BFGS: 362 15:25:53 145.201260 10.891855 BFGS: 363 15:25:53 144.289406 10.810230 BFGS: 364 15:25:53 143.384431 10.729124 BFGS: 365 15:25:53 142.486290 10.648533 BFGS: 366 15:25:53 141.594934 10.568451 BFGS: 367 15:25:53 140.710319 10.488875 BFGS: 368 15:25:53 139.832399 10.409800 BFGS: 369 15:25:53 138.961128 10.331222 BFGS: 370 15:25:53 138.096463 10.253136 BFGS: 371 15:25:53 137.238359 10.175538 BFGS: 372 15:25:53 136.386605 10.105194 BFGS: 373 15:25:53 135.540569 10.035454 BFGS: 374 15:25:53 134.700237 9.966124 BFGS: 375 15:25:53 133.865600 9.897203 BFGS: 376 15:25:53 133.036646 9.828688 BFGS: 377 15:25:53 132.213360 9.760575 BFGS: 378 15:25:53 131.395723 9.692861 BFGS: 379 15:25:53 130.583716 9.625545 BFGS: 380 15:25:53 129.777314 9.558622 BFGS: 381 15:25:53 128.976495 9.492090 BFGS: 382 15:25:53 128.181232 9.425945 BFGS: 383 15:25:53 127.391500 9.360186 BFGS: 384 15:25:53 126.607271 9.294808 BFGS: 385 15:25:53 125.828518 9.229809 BFGS: 386 15:25:53 125.055212 9.165186 BFGS: 387 15:25:53 124.287324 9.100936 BFGS: 388 15:25:53 123.524825 9.037056 BFGS: 389 15:25:53 122.767686 8.973543 BFGS: 390 15:25:53 122.015878 8.910394 BFGS: 391 15:25:53 121.269371 8.847606 BFGS: 392 15:25:53 120.528136 8.785177 BFGS: 393 15:25:53 119.792142 8.723104 BFGS: 394 15:25:53 119.061362 8.661383 BFGS: 395 15:25:53 118.335765 8.600012 BFGS: 396 15:25:53 117.615321 8.538988 BFGS: 397 15:25:53 116.900003 8.478309 BFGS: 398 15:25:53 116.189780 8.417972 BFGS: 399 15:25:53 115.484623 8.357974 BFGS: 400 15:25:53 114.784505 8.298313 BFGS: 401 15:25:53 114.089396 8.238985 BFGS: 402 15:25:53 113.399268 8.179989 BFGS: 403 15:25:53 112.714093 8.121321 BFGS: 404 15:25:53 112.033843 8.062979 BFGS: 405 15:25:53 111.358486 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0.149711 BFGS: 1067 15:25:57 0.804156 0.148649 BFGS: 1068 15:25:57 0.794458 0.147591 BFGS: 1069 15:25:57 0.784827 0.146535 BFGS: 1070 15:25:57 0.775264 0.145483 BFGS: 1071 15:25:57 0.765769 0.144433 BFGS: 1072 15:25:57 0.756342 0.143387 BFGS: 1073 15:25:57 0.746982 0.142343 BFGS: 1074 15:25:57 0.737689 0.141303 BFGS: 1075 15:25:57 0.728462 0.140265 BFGS: 1076 15:25:57 0.719303 0.139231 BFGS: 1077 15:25:57 0.710210 0.138200 BFGS: 1078 15:25:57 0.701184 0.137171 BFGS: 1079 15:25:57 0.692224 0.136146 BFGS: 1080 15:25:57 0.683330 0.135123 BFGS: 1081 15:25:57 0.674502 0.134104 BFGS: 1082 15:25:57 0.665740 0.133087 BFGS: 1083 15:25:57 0.657043 0.132073 BFGS: 1084 15:25:57 0.648412 0.131062 BFGS: 1085 15:25:57 0.639845 0.130055 BFGS: 1086 15:25:57 0.631344 0.129050 BFGS: 1087 15:25:57 0.622908 0.128047 BFGS: 1088 15:25:57 0.614536 0.127048 BFGS: 1089 15:25:57 0.606229 0.126052 BFGS: 1090 15:25:57 0.597986 0.125058 BFGS: 1091 15:25:57 0.589808 0.124068 BFGS: 1092 15:25:57 0.581693 0.123080 BFGS: 1093 15:25:57 0.573642 0.122095 BFGS: 1094 15:25:57 0.565655 0.121113 BFGS: 1095 15:25:57 0.557732 0.120134 BFGS: 1096 15:25:57 0.549871 0.119157 BFGS: 1097 15:25:57 0.542074 0.118184 BFGS: 1098 15:25:57 0.534340 0.117213 BFGS: 1099 15:25:57 0.526669 0.116245 BFGS: 1100 15:25:57 0.519060 0.115280 BFGS: 1101 15:25:57 0.511514 0.114317 BFGS: 1102 15:25:57 0.504030 0.113357 BFGS: 1103 15:25:57 0.496608 0.112400 BFGS: 1104 15:25:57 0.489248 0.111446 BFGS: 1105 15:25:57 0.481950 0.110495 BFGS: 1106 15:25:57 0.474714 0.109546 BFGS: 1107 15:25:57 0.467539 0.108600 BFGS: 1108 15:25:57 0.460425 0.107657 BFGS: 1109 15:25:57 0.453373 0.106716 BFGS: 1110 15:25:57 0.446381 0.105778 BFGS: 1111 15:25:57 0.439451 0.104843 BFGS: 1112 15:25:57 0.432581 0.103910 BFGS: 1113 15:25:57 0.425771 0.102981 BFGS: 1114 15:25:57 0.419022 0.102053 BFGS: 1115 15:25:57 0.412333 0.101129 BFGS: 1116 15:25:57 0.405704 0.100207 BFGS: 1117 15:25:57 0.399135 0.099288 BFGS: 1118 15:25:57 0.392626 0.098371 BFGS: 1119 15:25:57 0.386176 0.097457 BFGS: 1120 15:25:57 0.379785 0.096546 BFGS: 1121 15:25:57 0.373454 0.095637 BFGS: 1122 15:25:57 0.367182 0.094731 BFGS: 1123 15:25:57 0.360969 0.093827 BFGS: 1124 15:25:57 0.354814 0.092926 BFGS: 1125 15:25:57 0.348718 0.092028 BFGS: 1126 15:25:57 0.342680 0.091132 BFGS: 1127 15:25:57 0.336701 0.090239 BFGS: 1128 15:25:57 0.330780 0.089348 BFGS: 1129 15:25:57 0.324917 0.088460 BFGS: 1130 15:25:57 0.319111 0.087574 BFGS: 1131 15:25:57 0.313364 0.086691 BFGS: 1132 15:25:57 0.307673 0.085810 BFGS: 1133 15:25:57 0.302040 0.084932 BFGS: 1134 15:25:57 0.296465 0.084057 BFGS: 1135 15:25:57 0.290946 0.083184 BFGS: 1136 15:25:57 0.285484 0.082313 BFGS: 1137 15:25:57 0.280079 0.081445 BFGS: 1138 15:25:57 0.274731 0.080579 BFGS: 1139 15:25:57 0.269439 0.079716 BFGS: 1140 15:25:57 0.264203 0.078855 BFGS: 1141 15:25:57 0.259023 0.077997 BFGS: 1142 15:25:57 0.253899 0.077141 BFGS: 1143 15:25:57 0.248832 0.076288 BFGS: 1144 15:25:57 0.243819 0.075437 BFGS: 1145 15:25:57 0.238863 0.074589 BFGS: 1146 15:25:57 0.233962 0.073743 BFGS: 1147 15:25:57 0.229116 0.072899 BFGS: 1148 15:25:57 0.224325 0.072058 BFGS: 1149 15:25:57 0.219589 0.071219 BFGS: 1150 15:25:57 0.214908 0.070382 BFGS: 1151 15:25:57 0.210281 0.069548 BFGS: 1152 15:25:57 0.205709 0.068717 BFGS: 1153 15:25:57 0.201192 0.067887 BFGS: 1154 15:25:57 0.196728 0.067060 BFGS: 1155 15:25:57 0.192319 0.066236 BFGS: 1156 15:25:57 0.187964 0.065413 BFGS: 1157 15:25:57 0.183662 0.064593 BFGS: 1158 15:25:57 0.179414 0.063776 BFGS: 1159 15:25:57 0.175220 0.062961 BFGS: 1160 15:25:57 0.171079 0.062148 BFGS: 1161 15:25:57 0.166991 0.061337 BFGS: 1162 15:25:57 0.162956 0.060529 BFGS: 1163 15:25:57 0.158974 0.059723 BFGS: 1164 15:25:57 0.155045 0.058919 BFGS: 1165 15:25:57 0.151169 0.058117 BFGS: 1166 15:25:57 0.147345 0.057318 BFGS: 1167 15:25:57 0.143573 0.056521 BFGS: 1168 15:25:57 0.139854 0.055727 BFGS: 1169 15:25:57 0.136187 0.054934 BFGS: 1170 15:25:57 0.132572 0.054144 BFGS: 1171 15:25:57 0.129009 0.053356 BFGS: 1172 15:25:57 0.125497 0.052571 BFGS: 1173 15:25:57 0.122037 0.051787 BFGS: 1174 15:25:57 0.118628 0.051006 BFGS: 1175 15:25:57 0.115271 0.050227 BFGS: 1176 15:25:57 0.111965 0.049450 BFGS: 1177 15:25:57 0.108709 0.048676 BFGS: 1178 15:25:57 0.105505 0.047904 BFGS: 1179 15:25:58 0.102352 0.047133 BFGS: 1180 15:25:58 0.099249 0.046365 BFGS: 1181 15:25:58 0.096196 0.045600 BFGS: 1182 15:25:58 0.093194 0.044836 BFGS: 1183 15:25:58 0.090242 0.044075 BFGS: 1184 15:25:58 0.087340 0.043315 BFGS: 1185 15:25:58 0.084488 0.042558 BFGS: 1186 15:25:58 0.081686 0.041803 BFGS: 1187 15:25:58 0.078934 0.041050 BFGS: 1188 15:25:58 0.076231 0.040300 BFGS: 1189 15:25:58 0.073578 0.039551 BFGS: 1190 15:25:58 0.070974 0.038805 BFGS: 1191 15:25:58 0.068419 0.038060 BFGS: 1192 15:25:58 0.065913 0.037318 BFGS: 1193 15:25:58 0.063456 0.036578 BFGS: 1194 15:25:58 0.061048 0.035840 BFGS: 1195 15:25:58 0.058688 0.035104 BFGS: 1196 15:25:58 0.056377 0.034370 BFGS: 1197 15:25:58 0.054115 0.033639 BFGS: 1198 15:25:58 0.051901 0.032909 BFGS: 1199 15:25:58 0.049734 0.032181 BFGS: 1200 15:25:58 0.047616 0.031456 BFGS: 1201 15:25:58 0.045546 0.030732 BFGS: 1202 15:25:58 0.043524 0.030011 BFGS: 1203 15:25:58 0.041549 0.029292 BFGS: 1204 15:25:58 0.039622 0.028574 BFGS: 1205 15:25:58 0.037742 0.027859 BFGS: 1206 15:25:58 0.035909 0.027146 BFGS: 1207 15:25:58 0.034124 0.026435 BFGS: 1208 15:25:58 0.032385 0.025725 BFGS: 1209 15:25:58 0.030694 0.025018 BFGS: 1210 15:25:58 0.029049 0.024313 BFGS: 1211 15:25:58 0.027451 0.023610 BFGS: 1212 15:25:58 0.025900 0.022909 BFGS: 1213 15:25:58 0.024395 0.022210 BFGS: 1214 15:25:58 0.022936 0.021512 BFGS: 1215 15:25:58 0.021523 0.020817 BFGS: 1216 15:25:58 0.020157 0.020124 BFGS: 1217 15:25:58 0.018836 0.019433 BFGS: 1218 15:25:58 0.017561 0.018743 BFGS: 1219 15:25:58 0.016332 0.018056 BFGS: 1220 15:25:58 0.015149 0.017371 BFGS: 1221 15:25:58 0.014011 0.016687 BFGS: 1222 15:25:58 0.012918 0.016006 BFGS: 1223 15:25:58 0.011871 0.015326 BFGS: 1224 15:25:58 0.010869 0.014649 BFGS: 1225 15:25:58 0.009911 0.013973 BFGS: 1226 15:25:58 0.008999 0.013299 BFGS: 1227 15:25:58 0.008132 0.012627 BFGS: 1228 15:25:58 0.007309 0.011957 BFGS: 1229 15:25:58 0.006530 0.011289 BFGS: 1230 15:25:58 0.005796 0.010623 BFGS: 1231 15:25:58 0.005107 0.009959 BFGS: 1232 15:25:58 0.004461 0.009297 BFGS: 1233 15:25:58 0.003860 0.008637 BFGS: 1234 15:25:58 0.003303 0.007978 BFGS: 1235 15:25:58 0.002789 0.007321 BFGS: 1236 15:25:58 0.002319 0.006667 BFGS: 1237 15:25:58 0.001893 0.006194 BFGS: 1238 15:25:58 0.001511 0.005807 BFGS: 1239 15:25:58 0.001172 0.005414 BFGS: 1240 15:25:58 0.000876 0.005014 BFGS: 1241 15:25:58 0.000623 0.004605 BFGS: 1242 15:25:58 0.000414 0.004187 BFGS: 1243 15:25:58 0.000247 0.003756 BFGS: 1244 15:25:58 0.000123 0.003309 BFGS: 1245 15:25:58 0.000043 0.002839 BFGS: 1246 15:25:58 0.000004 0.002328 BFGS: 1247 15:25:58 0.000000 0.000947 BFGS: 1248 15:25:58 0.000000 0.000374 BFGS: 1249 15:25:58 0.000000 0.000223 BFGS: 1250 15:25:58 0.000000 0.000000 BFGS: 1251 15:25:58 0.000000 0.000000 Minimization converged after 1251 steps. Maximum force component: 2.1314771565293774e-13 eV/Angstrom Maximum stress component: 6.530339533348276e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 2.02273697e-01] [0.00000000e+00 0.00000000e+00 7.02273697e-01] [2.17054833e-29 0.00000000e+00 7.97726303e-01] [0.00000000e+00 0.00000000e+00 2.97726303e-01] [3.33333333e-01 6.66666667e-01 5.35603346e-01] [6.66666667e-01 3.33333333e-01 3.56033463e-02] [6.66666667e-01 3.33333333e-01 4.64396654e-01] [3.33333333e-01 6.66666667e-01 9.64396654e-01] [3.33333333e-01 6.66666667e-01 6.31068176e-01] [6.66666667e-01 3.33333333e-01 1.31068176e-01] [6.66666667e-01 3.33333333e-01 3.68931824e-01] [3.33333333e-01 6.66666667e-01 8.68931824e-01]] cellpar = Cell([[8.482346763512933, -9.236907032985261e-16, -1.764674336558501e-14], [-4.241173381756466, 7.345927780910915, 1.7344908326171194e-14], [-9.904987928531114e-14, 5.938455423413808e-14, 77.00156380642795]]) forces = [[ 2.74179568e-28 -1.64382143e-28 -2.13147716e-13] [ 2.74179568e-28 -1.64382143e-28 -2.13147716e-13] [-2.74179568e-28 1.64382143e-28 2.13147716e-13] [-2.74179568e-28 1.64382143e-28 2.13147716e-13] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-5.84715374e-45 -5.19246353e-45 -6.53033953e-16 4.22684996e-31 -7.78586887e-31 5.03950818e-46] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0