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 14:32:01 1586.043492 208.7131 BFGS: 1 14:32:01 1555.231053 202.7898 BFGS: 2 14:32:01 1530.551384 201.3151 BFGS: 3 14:32:01 1501.346081 195.3925 BFGS: 4 14:32:01 1475.953136 193.3514 BFGS: 5 14:32:01 1448.216826 187.4094 BFGS: 6 14:32:01 1421.723295 182.8005 BFGS: 7 14:32:01 1396.157960 178.3430 BFGS: 8 14:32:01 1371.652377 174.0993 BFGS: 9 14:32:01 1348.215382 170.0504 BFGS: 10 14:32:01 1325.878025 166.1959 BFGS: 11 14:32:01 1304.667954 162.5376 BFGS: 12 14:32:01 1284.606452 159.0770 BFGS: 13 14:32:01 1265.706587 155.8218 BFGS: 14 14:32:01 1248.002500 152.7653 BFGS: 15 14:32:01 1231.483662 149.9053 BFGS: 16 14:32:01 1216.124587 147.2362 BFGS: 17 14:32:01 1201.885890 144.7507 BFGS: 18 14:32:01 1188.749844 142.4447 BFGS: 19 14:32:01 1176.675619 140.3153 BFGS: 20 14:32:01 1165.621129 138.3521 BFGS: 21 14:32:01 1155.498853 136.5413 BFGS: 22 14:32:01 1146.223263 134.8659 BFGS: 23 14:32:01 1137.706855 133.3123 BFGS: 24 14:32:01 1129.862064 131.8684 BFGS: 25 14:32:01 1122.604144 130.5217 BFGS: 26 14:32:01 1115.867670 129.2636 BFGS: 27 14:32:01 1109.583913 128.1326 BFGS: 28 14:32:01 1103.687310 127.5766 BFGS: 29 14:32:01 1098.121069 127.0599 BFGS: 30 14:32:01 1092.836382 126.5733 BFGS: 31 14:32:01 1087.791708 126.1089 BFGS: 32 14:32:01 1082.952022 125.6602 BFGS: 33 14:32:01 1078.288005 125.2217 BFGS: 34 14:32:01 1073.775217 124.7891 BFGS: 35 14:32:01 1069.393319 124.3587 BFGS: 36 14:32:01 1065.125368 123.9277 BFGS: 37 14:32:01 1060.957201 123.4936 BFGS: 38 14:32:01 1056.876810 123.0653 BFGS: 39 14:32:01 1052.875904 122.6492 BFGS: 40 14:32:01 1048.948768 122.2298 BFGS: 41 14:32:01 1045.086711 121.8027 BFGS: 42 14:32:01 1041.282741 121.3704 BFGS: 43 14:32:01 1037.530894 120.9288 BFGS: 44 14:32:01 1033.825927 120.4780 BFGS: 45 14:32:01 1030.163180 120.0215 BFGS: 46 14:32:01 1026.539352 119.5550 BFGS: 47 14:32:01 1022.950496 119.0784 BFGS: 48 14:32:01 1019.393095 118.5956 BFGS: 49 14:32:01 1015.865552 118.1058 BFGS: 50 14:32:01 1012.364090 117.6045 BFGS: 51 14:32:01 1008.886456 117.0981 BFGS: 52 14:32:01 1005.429181 116.5805 BFGS: 53 14:32:01 1001.990847 116.0593 BFGS: 54 14:32:01 998.568130 115.5214 BFGS: 55 14:32:01 995.160571 114.9770 BFGS: 56 14:32:01 991.766146 114.4200 BFGS: 57 14:32:01 988.383468 113.8546 BFGS: 58 14:32:01 985.010728 113.2790 BFGS: 59 14:32:01 981.646301 112.6983 BFGS: 60 14:32:01 978.288827 112.1089 BFGS: 61 14:32:01 974.936727 111.5131 BFGS: 62 14:32:01 971.588510 110.9128 BFGS: 63 14:32:01 968.243145 110.3034 BFGS: 64 14:32:01 964.899571 109.6952 BFGS: 65 14:32:01 961.559120 109.0865 BFGS: 66 14:32:01 958.219275 108.4699 BFGS: 67 14:32:01 954.878964 107.8458 BFGS: 68 14:32:01 951.536992 107.2143 BFGS: 69 14:32:01 948.192281 106.5756 BFGS: 70 14:32:01 944.843755 105.9299 BFGS: 71 14:32:01 941.490385 105.2773 BFGS: 72 14:32:01 938.131175 104.6181 BFGS: 73 14:32:01 934.765159 103.9525 BFGS: 74 14:32:01 931.391405 103.2806 BFGS: 75 14:32:01 928.009009 102.6027 BFGS: 76 14:32:01 924.617102 101.9190 BFGS: 77 14:32:01 921.214839 101.2295 BFGS: 78 14:32:01 917.801409 100.5347 BFGS: 79 14:32:01 914.375851 99.8429 BFGS: 80 14:32:01 910.937481 99.1451 BFGS: 81 14:32:01 907.486851 98.4432 BFGS: 82 14:32:01 904.022461 97.7363 BFGS: 83 14:32:01 900.544171 97.0252 BFGS: 84 14:32:01 897.050994 96.3099 BFGS: 85 14:32:01 893.542569 95.5906 BFGS: 86 14:32:01 890.018141 94.8675 BFGS: 87 14:32:02 886.477095 94.1495 BFGS: 88 14:32:02 882.921717 93.4314 BFGS: 89 14:32:02 879.349203 92.7091 BFGS: 90 14:32:02 875.760377 91.9846 BFGS: 91 14:32:02 872.154033 91.2568 BFGS: 92 14:32:02 868.530236 90.5268 BFGS: 93 14:32:02 864.888367 89.8332 BFGS: 94 14:32:02 861.228219 89.4019 BFGS: 95 14:32:02 857.549313 88.9702 BFGS: 96 14:32:02 853.854168 88.5366 BFGS: 97 14:32:02 850.140458 88.1023 BFGS: 98 14:32:02 846.408888 87.6666 BFGS: 99 14:32:02 842.658787 87.2297 BFGS: 100 14:32:02 838.890253 86.7916 BFGS: 101 14:32:02 835.102987 86.3546 BFGS: 102 14:32:02 831.297794 85.9159 BFGS: 103 14:32:02 827.474164 85.4756 BFGS: 104 14:32:02 823.632344 85.0336 BFGS: 105 14:32:02 819.772226 84.5897 BFGS: 106 14:32:02 815.893930 84.1439 BFGS: 107 14:32:02 811.997454 83.6963 BFGS: 108 14:32:02 808.085253 83.2462 BFGS: 109 14:32:02 804.157181 82.7940 BFGS: 110 14:32:02 800.212616 82.3401 BFGS: 111 14:32:02 796.252202 81.8841 BFGS: 112 14:32:02 792.275909 81.4262 BFGS: 113 14:32:02 788.284157 80.9662 BFGS: 114 14:32:02 784.277125 80.5042 BFGS: 115 14:32:02 780.255186 80.0400 BFGS: 116 14:32:02 776.219280 79.5736 BFGS: 117 14:32:02 772.169356 79.1052 BFGS: 118 14:32:02 768.105903 78.6346 BFGS: 119 14:32:02 764.029326 78.1619 BFGS: 120 14:32:02 759.940044 77.6870 BFGS: 121 14:32:02 755.838476 77.2123 BFGS: 122 14:32:02 751.725947 76.7377 BFGS: 123 14:32:02 747.603165 76.2636 BFGS: 124 14:32:02 743.471524 75.7879 BFGS: 125 14:32:02 739.331254 75.3104 BFGS: 126 14:32:02 735.182969 74.8313 BFGS: 127 14:32:02 731.027318 74.3505 BFGS: 128 14:32:02 726.864794 73.8681 BFGS: 129 14:32:02 722.696116 73.3842 BFGS: 130 14:32:02 718.521801 72.8989 BFGS: 131 14:32:02 714.342326 72.4154 BFGS: 132 14:32:02 710.156772 71.9310 BFGS: 133 14:32:02 705.967648 71.4467 BFGS: 134 14:32:02 701.774303 70.9612 BFGS: 135 14:32:02 697.578572 70.4744 BFGS: 136 14:32:02 693.380766 69.9865 BFGS: 137 14:32:02 689.181706 69.4974 BFGS: 138 14:32:02 684.982027 69.0072 BFGS: 139 14:32:02 680.782459 68.5160 BFGS: 140 14:32:02 676.583678 68.0239 BFGS: 141 14:32:02 672.386404 67.5309 BFGS: 142 14:32:02 668.191327 67.0371 BFGS: 143 14:32:02 663.999158 66.5425 BFGS: 144 14:32:02 659.810595 66.0474 BFGS: 145 14:32:02 655.626342 65.5516 BFGS: 146 14:32:02 651.447096 65.0553 BFGS: 147 14:32:02 647.273554 64.5586 BFGS: 148 14:32:02 643.106394 64.0632 BFGS: 149 14:32:02 638.945713 63.5713 BFGS: 150 14:32:02 634.792854 63.0870 BFGS: 151 14:32:02 630.646593 62.6052 BFGS: 152 14:32:02 626.509019 62.1236 BFGS: 153 14:32:02 622.380456 61.6421 BFGS: 154 14:32:02 618.261535 61.1609 BFGS: 155 14:32:02 614.152888 60.6800 BFGS: 156 14:32:02 610.055114 60.1995 BFGS: 157 14:32:02 605.968816 59.7194 BFGS: 158 14:32:02 601.894423 59.2409 BFGS: 159 14:32:02 597.834392 58.7634 BFGS: 160 14:32:02 593.789111 58.2909 BFGS: 161 14:32:02 589.760881 57.8198 BFGS: 162 14:32:02 585.748544 57.3498 BFGS: 163 14:32:02 581.752364 56.8809 BFGS: 164 14:32:02 577.772827 56.4133 BFGS: 165 14:32:02 573.810391 55.9470 BFGS: 166 14:32:02 569.865509 55.4821 BFGS: 167 14:32:02 565.938619 55.0185 BFGS: 168 14:32:02 562.030147 54.5564 BFGS: 169 14:32:02 558.140504 54.0958 BFGS: 170 14:32:02 554.270006 53.6388 BFGS: 171 14:32:02 550.420228 53.1835 BFGS: 172 14:32:02 546.590651 52.7329 BFGS: 173 14:32:02 542.780070 52.2927 BFGS: 174 14:32:02 538.985860 51.8593 BFGS: 175 14:32:02 535.208226 51.4274 BFGS: 176 14:32:02 531.448676 50.9973 BFGS: 177 14:32:02 527.708486 50.5689 BFGS: 178 14:32:02 523.988345 50.1424 BFGS: 179 14:32:02 520.288806 49.7178 BFGS: 180 14:32:02 516.610717 49.2952 BFGS: 181 14:32:02 512.954037 48.8747 BFGS: 182 14:32:02 509.318932 48.4561 BFGS: 183 14:32:02 505.705612 48.0397 BFGS: 184 14:32:02 502.114283 47.6253 BFGS: 185 14:32:02 498.545142 47.2130 BFGS: 186 14:32:02 494.998348 46.8028 BFGS: 187 14:32:02 491.474426 46.3949 BFGS: 188 14:32:02 487.973567 45.9891 BFGS: 189 14:32:02 484.495852 45.5855 BFGS: 190 14:32:02 481.041406 45.1842 BFGS: 191 14:32:02 477.610309 44.7871 BFGS: 192 14:32:02 474.202305 44.3944 BFGS: 193 14:32:02 470.817097 44.0079 BFGS: 194 14:32:02 467.454315 43.6236 BFGS: 195 14:32:02 464.114299 43.2415 BFGS: 196 14:32:02 460.797218 42.8616 BFGS: 197 14:32:02 457.503181 42.4839 BFGS: 198 14:32:02 454.232276 42.1084 BFGS: 199 14:32:02 450.984579 41.7352 BFGS: 200 14:32:02 447.759942 41.3786 BFGS: 201 14:32:02 444.554586 41.0291 BFGS: 202 14:32:02 441.368363 40.6815 BFGS: 203 14:32:02 438.201970 40.3374 BFGS: 204 14:32:02 435.054494 39.9965 BFGS: 205 14:32:02 431.925849 39.6603 BFGS: 206 14:32:02 428.817693 39.3267 BFGS: 207 14:32:02 425.729966 38.9951 BFGS: 208 14:32:02 422.662940 38.6656 BFGS: 209 14:32:02 419.616734 38.3381 BFGS: 210 14:32:02 416.591411 38.0126 BFGS: 211 14:32:02 413.587007 37.6891 BFGS: 212 14:32:02 410.603544 37.3677 BFGS: 213 14:32:02 407.641040 37.0483 BFGS: 214 14:32:02 404.699389 36.7377 BFGS: 215 14:32:02 401.777626 36.4319 BFGS: 216 14:32:02 398.875469 36.1281 BFGS: 217 14:32:02 395.992927 35.8260 BFGS: 218 14:32:02 393.130009 35.5259 BFGS: 219 14:32:02 390.286721 35.2276 BFGS: 220 14:32:02 387.463063 34.9312 BFGS: 221 14:32:02 384.659034 34.6366 BFGS: 222 14:32:02 381.874629 34.3439 BFGS: 223 14:32:02 379.109839 34.0530 BFGS: 224 14:32:02 376.364653 33.7639 BFGS: 225 14:32:02 373.639056 33.4767 BFGS: 226 14:32:02 370.933031 33.1914 BFGS: 227 14:32:02 368.246555 32.9078 BFGS: 228 14:32:02 365.579607 32.6260 BFGS: 229 14:32:02 362.932160 32.3461 BFGS: 230 14:32:02 360.304184 32.0679 BFGS: 231 14:32:02 357.695649 31.7916 BFGS: 232 14:32:02 355.106430 31.5198 BFGS: 233 14:32:02 352.537699 31.2550 BFGS: 234 14:32:02 349.989476 30.9946 BFGS: 235 14:32:02 347.460343 30.7433 BFGS: 236 14:32:02 344.949210 30.4937 BFGS: 237 14:32:03 342.456024 30.2458 BFGS: 238 14:32:03 339.980731 29.9996 BFGS: 239 14:32:03 337.523276 29.7551 BFGS: 240 14:32:03 335.083607 29.5122 BFGS: 241 14:32:03 332.661666 29.2711 BFGS: 242 14:32:03 330.257151 29.0324 BFGS: 243 14:32:03 327.869457 28.7953 BFGS: 244 14:32:03 325.498882 28.5600 BFGS: 245 14:32:03 323.145386 28.3266 BFGS: 246 14:32:03 320.808850 28.0948 BFGS: 247 14:32:03 318.489458 27.8647 BFGS: 248 14:32:03 316.187286 27.6362 BFGS: 249 14:32:03 313.902348 27.4093 BFGS: 250 14:32:03 311.634623 27.1839 BFGS: 251 14:32:03 309.384068 26.9602 BFGS: 252 14:32:03 307.150627 26.7380 BFGS: 253 14:32:03 304.934236 26.5174 BFGS: 254 14:32:03 302.734828 26.2984 BFGS: 255 14:32:03 300.552330 26.0809 BFGS: 256 14:32:03 298.386668 25.8649 BFGS: 257 14:32:03 296.237766 25.6504 BFGS: 258 14:32:03 294.105546 25.4375 BFGS: 259 14:32:03 291.989932 25.2260 BFGS: 260 14:32:03 289.890843 25.0160 BFGS: 261 14:32:03 287.808123 24.8111 BFGS: 262 14:32:03 285.741382 24.6086 BFGS: 263 14:32:03 283.690474 24.4075 BFGS: 264 14:32:03 281.655299 24.2078 BFGS: 265 14:32:03 279.635765 24.0094 BFGS: 266 14:32:03 277.631787 23.8125 BFGS: 267 14:32:03 275.643283 23.6168 BFGS: 268 14:32:03 273.670174 23.4225 BFGS: 269 14:32:03 271.712381 23.2296 BFGS: 270 14:32:03 269.769827 23.0379 BFGS: 271 14:32:03 267.842435 22.8476 BFGS: 272 14:32:03 265.930128 22.6586 BFGS: 273 14:32:03 264.032832 22.4708 BFGS: 274 14:32:03 262.150468 22.2843 BFGS: 275 14:32:03 260.282961 22.0991 BFGS: 276 14:32:03 258.430145 21.9161 BFGS: 277 14:32:03 256.593142 21.7343 BFGS: 278 14:32:03 254.771565 21.5538 BFGS: 279 14:32:03 252.965115 21.3746 BFGS: 280 14:32:03 251.173560 21.1967 BFGS: 281 14:32:03 249.396713 21.0200 BFGS: 282 14:32:03 247.634419 20.8446 BFGS: 283 14:32:03 245.886543 20.6704 BFGS: 284 14:32:03 244.152967 20.4974 BFGS: 285 14:32:03 242.433586 20.3255 BFGS: 286 14:32:03 240.728298 20.1549 BFGS: 287 14:32:03 239.037010 19.9855 BFGS: 288 14:32:03 237.359591 19.8173 BFGS: 289 14:32:03 235.695525 19.6504 BFGS: 290 14:32:03 234.044630 19.4853 BFGS: 291 14:32:03 232.408050 19.3215 BFGS: 292 14:32:03 230.785251 19.1589 BFGS: 293 14:32:03 229.176139 18.9975 BFGS: 294 14:32:03 227.580618 18.8372 BFGS: 295 14:32:03 225.998596 18.6781 BFGS: 296 14:32:03 224.429980 18.5202 BFGS: 297 14:32:03 222.874677 18.3634 BFGS: 298 14:32:03 221.332595 18.2078 BFGS: 299 14:32:03 219.803643 18.0533 BFGS: 300 14:32:03 218.287730 17.8999 BFGS: 301 14:32:03 216.784765 17.7476 BFGS: 302 14:32:03 215.294658 17.5963 BFGS: 303 14:32:03 213.817322 17.4462 BFGS: 304 14:32:03 212.352666 17.2971 BFGS: 305 14:32:03 210.900603 17.1491 BFGS: 306 14:32:03 209.461046 17.0022 BFGS: 307 14:32:03 208.033908 16.8563 BFGS: 308 14:32:03 206.619103 16.7114 BFGS: 309 14:32:03 205.216545 16.5675 BFGS: 310 14:32:03 203.826150 16.4247 BFGS: 311 14:32:03 202.447833 16.2828 BFGS: 312 14:32:03 201.081511 16.1420 BFGS: 313 14:32:03 199.727100 16.0021 BFGS: 314 14:32:03 198.384518 15.8632 BFGS: 315 14:32:03 197.053684 15.7253 BFGS: 316 14:32:03 195.734515 15.5883 BFGS: 317 14:32:03 194.426883 15.4558 BFGS: 318 14:32:03 193.130381 15.3285 BFGS: 319 14:32:03 191.844844 15.2020 BFGS: 320 14:32:03 190.570143 15.0764 BFGS: 321 14:32:03 189.306164 14.9517 BFGS: 322 14:32:03 188.052803 14.8278 BFGS: 323 14:32:03 186.809937 14.7062 BFGS: 324 14:32:03 185.577119 14.5862 BFGS: 325 14:32:03 184.354034 14.4714 BFGS: 326 14:32:03 183.139762 14.3576 BFGS: 327 14:32:03 181.934355 14.2446 BFGS: 328 14:32:03 180.737892 14.1322 BFGS: 329 14:32:03 179.550417 14.0205 BFGS: 330 14:32:03 178.372078 13.9098 BFGS: 331 14:32:03 177.203545 13.7998 BFGS: 332 14:32:03 176.044663 13.6905 BFGS: 333 14:32:03 174.895298 13.5820 BFGS: 334 14:32:03 173.755328 13.4742 BFGS: 335 14:32:03 172.624646 13.3670 BFGS: 336 14:32:03 171.503154 13.2606 BFGS: 337 14:32:03 170.390762 13.1549 BFGS: 338 14:32:03 169.287387 13.0499 BFGS: 339 14:32:03 168.192951 12.9456 BFGS: 340 14:32:03 167.107349 12.8432 BFGS: 341 14:32:03 166.030323 12.7431 BFGS: 342 14:32:03 164.961797 12.6436 BFGS: 343 14:32:03 163.901601 12.5480 BFGS: 344 14:32:03 162.849296 12.4555 BFGS: 345 14:32:03 161.804796 12.3637 BFGS: 346 14:32:03 160.768050 12.2725 BFGS: 347 14:32:03 159.738997 12.1819 BFGS: 348 14:32:03 158.717711 12.0919 BFGS: 349 14:32:03 157.704136 12.0024 BFGS: 350 14:32:03 156.698204 11.9136 BFGS: 351 14:32:03 155.699847 11.8254 BFGS: 352 14:32:03 154.709002 11.7377 BFGS: 353 14:32:03 153.725609 11.6506 BFGS: 354 14:32:03 152.749609 11.5641 BFGS: 355 14:32:03 151.780945 11.4782 BFGS: 356 14:32:03 150.819564 11.3928 BFGS: 357 14:32:03 149.865410 11.3079 BFGS: 358 14:32:03 148.918431 11.2236 BFGS: 359 14:32:03 147.978577 11.1399 BFGS: 360 14:32:03 147.045797 11.0567 BFGS: 361 14:32:03 146.120040 10.9740 BFGS: 362 14:32:03 145.201260 10.8919 BFGS: 363 14:32:03 144.289406 10.8102 BFGS: 364 14:32:03 143.384431 10.7291 BFGS: 365 14:32:03 142.486290 10.6485 BFGS: 366 14:32:03 141.594934 10.5685 BFGS: 367 14:32:03 140.710319 10.4889 BFGS: 368 14:32:03 139.832399 10.4098 BFGS: 369 14:32:03 138.961128 10.3312 BFGS: 370 14:32:03 138.096463 10.2531 BFGS: 371 14:32:03 137.238359 10.1755 BFGS: 372 14:32:03 136.386605 10.1052 BFGS: 373 14:32:03 135.540569 10.0355 BFGS: 374 14:32:03 134.700237 9.9661 BFGS: 375 14:32:03 133.865600 9.8972 BFGS: 376 14:32:03 133.036646 9.8287 BFGS: 377 14:32:03 132.213360 9.7606 BFGS: 378 14:32:03 131.395723 9.6929 BFGS: 379 14:32:03 130.583716 9.6255 BFGS: 380 14:32:03 129.777314 9.5586 BFGS: 381 14:32:03 128.976495 9.4921 BFGS: 382 14:32:03 128.181232 9.4259 BFGS: 383 14:32:03 127.391500 9.3602 BFGS: 384 14:32:03 126.607271 9.2948 BFGS: 385 14:32:03 125.828518 9.2298 BFGS: 386 14:32:03 125.055212 9.1652 BFGS: 387 14:32:03 124.287324 9.1009 BFGS: 388 14:32:03 123.524825 9.0371 BFGS: 389 14:32:03 122.767686 8.9735 BFGS: 390 14:32:03 122.015878 8.9104 BFGS: 391 14:32:03 121.269371 8.8476 BFGS: 392 14:32:03 120.528136 8.7852 BFGS: 393 14:32:03 119.792142 8.7231 BFGS: 394 14:32:03 119.061362 8.6614 BFGS: 395 14:32:03 118.335765 8.6000 BFGS: 396 14:32:03 117.615321 8.5390 BFGS: 397 14:32:03 116.900003 8.4783 BFGS: 398 14:32:03 116.189780 8.4180 BFGS: 399 14:32:03 115.484623 8.3580 BFGS: 400 14:32:03 114.784505 8.2983 BFGS: 401 14:32:03 114.089396 8.2390 BFGS: 402 14:32:03 113.399268 8.1800 BFGS: 403 14:32:04 112.714093 8.1213 BFGS: 404 14:32:04 112.033843 8.0630 BFGS: 405 14:32:04 111.358486 8.0054 BFGS: 406 14:32:04 110.687877 7.9494 BFGS: 407 14:32:04 110.021805 7.8942 BFGS: 408 14:32:04 109.360079 7.8422 BFGS: 409 14:32:04 108.702270 7.7906 BFGS: 410 14:32:04 108.048417 7.7392 BFGS: 411 14:32:04 107.398552 7.6881 BFGS: 412 14:32:04 106.752699 7.6372 BFGS: 413 14:32:04 106.110877 7.5867 BFGS: 414 14:32:04 105.473100 7.5364 BFGS: 415 14:32:04 104.839375 7.4863 BFGS: 416 14:32:04 104.209709 7.4366 BFGS: 417 14:32:04 103.584102 7.3871 BFGS: 418 14:32:04 102.962553 7.3378 BFGS: 419 14:32:04 102.345059 7.2888 BFGS: 420 14:32:04 101.731613 7.2401 BFGS: 421 14:32:04 101.122207 7.1916 BFGS: 422 14:32:04 100.516831 7.1434 BFGS: 423 14:32:04 99.915476 7.0954 BFGS: 424 14:32:04 99.318105 7.0482 BFGS: 425 14:32:04 98.724649 7.0015 BFGS: 426 14:32:04 98.135099 6.9551 BFGS: 427 14:32:04 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14:32:08 0.342680 0.0911 BFGS: 1127 14:32:08 0.336701 0.0902 BFGS: 1128 14:32:08 0.330780 0.0893 BFGS: 1129 14:32:08 0.324917 0.0885 BFGS: 1130 14:32:08 0.319111 0.0876 BFGS: 1131 14:32:08 0.313364 0.0867 BFGS: 1132 14:32:08 0.307673 0.0858 BFGS: 1133 14:32:08 0.302040 0.0849 BFGS: 1134 14:32:08 0.296465 0.0841 BFGS: 1135 14:32:08 0.290946 0.0832 BFGS: 1136 14:32:08 0.285484 0.0823 BFGS: 1137 14:32:08 0.280079 0.0814 BFGS: 1138 14:32:08 0.274731 0.0806 BFGS: 1139 14:32:08 0.269439 0.0797 BFGS: 1140 14:32:08 0.264203 0.0789 BFGS: 1141 14:32:08 0.259023 0.0780 BFGS: 1142 14:32:08 0.253899 0.0771 BFGS: 1143 14:32:08 0.248832 0.0763 BFGS: 1144 14:32:08 0.243819 0.0754 BFGS: 1145 14:32:08 0.238863 0.0746 BFGS: 1146 14:32:08 0.233962 0.0737 BFGS: 1147 14:32:08 0.229116 0.0729 BFGS: 1148 14:32:08 0.224325 0.0721 BFGS: 1149 14:32:08 0.219589 0.0712 BFGS: 1150 14:32:08 0.214908 0.0704 BFGS: 1151 14:32:08 0.210281 0.0695 BFGS: 1152 14:32:08 0.205709 0.0687 BFGS: 1153 14:32:08 0.201192 0.0679 BFGS: 1154 14:32:08 0.196728 0.0671 BFGS: 1155 14:32:08 0.192319 0.0662 BFGS: 1156 14:32:08 0.187964 0.0654 BFGS: 1157 14:32:08 0.183662 0.0646 BFGS: 1158 14:32:08 0.179414 0.0638 BFGS: 1159 14:32:08 0.175220 0.0630 BFGS: 1160 14:32:08 0.171079 0.0621 BFGS: 1161 14:32:08 0.166991 0.0613 BFGS: 1162 14:32:08 0.162956 0.0605 BFGS: 1163 14:32:08 0.158974 0.0597 BFGS: 1164 14:32:08 0.155045 0.0589 BFGS: 1165 14:32:08 0.151169 0.0581 BFGS: 1166 14:32:08 0.147345 0.0573 BFGS: 1167 14:32:08 0.143573 0.0565 BFGS: 1168 14:32:08 0.139854 0.0557 BFGS: 1169 14:32:08 0.136187 0.0549 BFGS: 1170 14:32:08 0.132572 0.0541 BFGS: 1171 14:32:08 0.129009 0.0534 BFGS: 1172 14:32:08 0.125497 0.0526 BFGS: 1173 14:32:08 0.122037 0.0518 BFGS: 1174 14:32:08 0.118628 0.0510 BFGS: 1175 14:32:08 0.115271 0.0502 BFGS: 1176 14:32:08 0.111965 0.0495 BFGS: 1177 14:32:08 0.108709 0.0487 BFGS: 1178 14:32:08 0.105505 0.0479 BFGS: 1179 14:32:08 0.102352 0.0471 BFGS: 1180 14:32:08 0.099249 0.0464 BFGS: 1181 14:32:08 0.096196 0.0456 BFGS: 1182 14:32:08 0.093194 0.0448 BFGS: 1183 14:32:08 0.090242 0.0441 BFGS: 1184 14:32:08 0.087340 0.0433 BFGS: 1185 14:32:08 0.084488 0.0426 BFGS: 1186 14:32:08 0.081686 0.0418 BFGS: 1187 14:32:08 0.078934 0.0411 BFGS: 1188 14:32:08 0.076231 0.0403 BFGS: 1189 14:32:08 0.073578 0.0396 BFGS: 1190 14:32:08 0.070974 0.0388 BFGS: 1191 14:32:08 0.068419 0.0381 BFGS: 1192 14:32:08 0.065913 0.0373 BFGS: 1193 14:32:08 0.063456 0.0366 BFGS: 1194 14:32:08 0.061048 0.0358 BFGS: 1195 14:32:08 0.058688 0.0351 BFGS: 1196 14:32:08 0.056377 0.0344 BFGS: 1197 14:32:08 0.054115 0.0336 BFGS: 1198 14:32:08 0.051901 0.0329 BFGS: 1199 14:32:08 0.049734 0.0322 BFGS: 1200 14:32:08 0.047616 0.0315 BFGS: 1201 14:32:08 0.045546 0.0307 BFGS: 1202 14:32:08 0.043524 0.0300 BFGS: 1203 14:32:08 0.041549 0.0293 BFGS: 1204 14:32:08 0.039622 0.0286 BFGS: 1205 14:32:08 0.037742 0.0279 BFGS: 1206 14:32:08 0.035909 0.0271 BFGS: 1207 14:32:08 0.034124 0.0264 BFGS: 1208 14:32:08 0.032385 0.0257 BFGS: 1209 14:32:08 0.030694 0.0250 BFGS: 1210 14:32:08 0.029049 0.0243 BFGS: 1211 14:32:08 0.027451 0.0236 BFGS: 1212 14:32:08 0.025900 0.0229 BFGS: 1213 14:32:08 0.024395 0.0222 BFGS: 1214 14:32:08 0.022936 0.0215 BFGS: 1215 14:32:08 0.021523 0.0208 BFGS: 1216 14:32:08 0.020157 0.0201 BFGS: 1217 14:32:08 0.018836 0.0194 BFGS: 1218 14:32:08 0.017561 0.0187 BFGS: 1219 14:32:08 0.016332 0.0181 BFGS: 1220 14:32:08 0.015149 0.0174 BFGS: 1221 14:32:08 0.014011 0.0167 BFGS: 1222 14:32:08 0.012918 0.0160 BFGS: 1223 14:32:08 0.011871 0.0153 BFGS: 1224 14:32:08 0.010869 0.0146 BFGS: 1225 14:32:08 0.009911 0.0140 BFGS: 1226 14:32:08 0.008999 0.0133 BFGS: 1227 14:32:08 0.008132 0.0126 BFGS: 1228 14:32:08 0.007309 0.0120 BFGS: 1229 14:32:08 0.006530 0.0113 BFGS: 1230 14:32:08 0.005796 0.0106 BFGS: 1231 14:32:08 0.005107 0.0100 BFGS: 1232 14:32:08 0.004461 0.0093 BFGS: 1233 14:32:08 0.003860 0.0086 BFGS: 1234 14:32:08 0.003303 0.0080 BFGS: 1235 14:32:08 0.002789 0.0073 BFGS: 1236 14:32:08 0.002319 0.0067 BFGS: 1237 14:32:08 0.001893 0.0062 BFGS: 1238 14:32:08 0.001511 0.0058 BFGS: 1239 14:32:08 0.001172 0.0054 BFGS: 1240 14:32:08 0.000876 0.0050 BFGS: 1241 14:32:08 0.000623 0.0046 BFGS: 1242 14:32:08 0.000414 0.0042 BFGS: 1243 14:32:08 0.000247 0.0038 BFGS: 1244 14:32:08 0.000123 0.0033 BFGS: 1245 14:32:08 0.000043 0.0028 BFGS: 1246 14:32:08 0.000004 0.0023 BFGS: 1247 14:32:08 0.000000 0.0009 BFGS: 1248 14:32:08 0.000000 0.0004 BFGS: 1249 14:32:08 0.000000 0.0002 BFGS: 1250 14:32:08 0.000000 0.0000 BFGS: 1251 14:32:08 0.000000 0.0000 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