Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Co EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_000 hcp [1.161896470208942, 3.973649674817926] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... [ERR1047]FIRE Failed: Steps Exceeds Maximum. Vacancy Formation Energy May Not Be Accurate. [ERR1047]FIRE Failed: Steps Exceeds Maximum. Vacancy Formation Energy May Not Be Accurate. Step Time Energy fmax MDMin: 0 15:29:32 -101465.624486 224.4140 MDMin: 1 15:29:33 43806.910777 8082.2354 MDMin: 2 15:29:35 2037.000216 83.2473 MDMin: 3 15:29:38 1517.587144 82.9646 MDMin: 4 15:29:41 885.945426 147.4534 MDMin: 5 15:29:43 723.590202 202.7848 MDMin: 6 15:29:45 538.947364 286.0724 MDMin: 7 15:29:48 155.528704 332.2972 MDMin: 8 15:29:51 217.894459 245.6916 MDMin: 9 15:29:53 87270.503099 11687.8990 MDMin: 10 15:29:55 464.323496 252.8896 MDMin: 11 15:29:58 874.329529 104.6580 MDMin: 12 15:30:00 178.178240 100.4276 MDMin: 13 15:30:01 205.789932 162.7117 MDMin: 14 15:30:01 283.232687 178.7685 MDMin: 15 15:30:02 -157.947480 327.8069 MDMin: 16 15:30:03 989.925245 78.2710 MDMin: 17 15:30:03 763.007474 107.0710 MDMin: 18 15:30:04 558.572344 146.6797 MDMin: 19 15:30:05 750.354062 131.7827 MDMin: 20 15:30:05 382.159666 269.0692 MDMin: 21 15:30:06 635.670417 61.7677 MDMin: 22 15:30:06 277.897802 60.3597 MDMin: 23 15:30:07 416.749313 60.0217 MDMin: 24 15:30:08 328.049342 68.8676 MDMin: 25 15:30:08 236.127061 93.5917 MDMin: 26 15:30:09 205.297758 112.1656 MDMin: 27 15:30:10 178.925886 157.5193 MDMin: 28 15:30:10 430.437728 163.7217 MDMin: 29 15:30:11 548.060310 258.2561 MDMin: 30 15:30:11 432.486358 167.0557 MDMin: 31 15:30:12 65.709830 368.8379 MDMin: 32 15:30:13 827.456707 242.6721 MDMin: 33 15:30:13 770.601616 71.2203 MDMin: 34 15:30:14 120.082776 94.1555 MDMin: 35 15:30:15 120.868931 101.8390 MDMin: 36 15:30:16 224.230314 153.1793 MDMin: 37 15:30:16 404.852009 211.7896 MDMin: 38 15:30:17 -88.778759 319.8952 MDMin: 39 15:30:18 1055.377271 144.4616 MDMin: 40 15:30:18 445.438706 222.2223 MDMin: 41 15:30:19 364.640932 91.0129 MDMin: 42 15:30:20 -186.455205 105.8433 MDMin: 43 15:30:20 -123.355738 193.4229 MDMin: 44 15:30:21 -142.570227 168.3847 MDMin: 45 15:30:22 -188.284617 280.8747 MDMin: 46 15:30:22 822.512722 109.5047 MDMin: 47 15:30:23 277.636376 214.2221 MDMin: 48 15:30:23 283.151167 158.1256 MDMin: 49 15:30:24 -33.312889 216.6416 MDMin: 50 15:30:25 -190.495072 259.2866 MDMin: 51 15:30:25 174.636771 126.1536 MDMin: 52 15:30:26 -191.693971 203.2956 MDMin: 53 15:30:27 673.605895 285.2939 MDMin: 54 15:30:27 802.774583 305.5760 MDMin: 55 15:30:28 121.060077 89.4774 MDMin: 56 15:30:28 -193.497089 138.8994 MDMin: 57 15:30:29 -194.764086 357.2689 MDMin: 58 15:30:30 -195.601269 160.4401 MDMin: 59 15:30:30 -196.075711 389.6750 MDMin: 60 15:30:31 873.240396 276.4711 MDMin: 61 15:30:31 697.444898 86.8290 MDMin: 62 15:30:32 137.944524 102.7495 MDMin: 63 15:30:33 -7.531576 273.9648 MDMin: 64 15:30:33 447.218358 219.4982 MDMin: 65 15:30:34 -198.934229 178.3229 MDMin: 66 15:30:35 -199.630638 376.4530 MDMin: 67 15:30:35 1085.467725 233.7611 MDMin: 68 15:30:36 519.055966 233.2727 MDMin: 69 15:30:36 272.812783 164.0032 MDMin: 70 15:30:37 -20.780544 1107.1943 MDMin: 71 15:30:38 912.663567 101.6636 MDMin: 72 15:30:38 261.174979 184.9380 MDMin: 73 15:30:39 498.323611 111.3516 MDMin: 74 15:30:39 -107.792949 122.9354 MDMin: 75 15:30:40 376.828530 363.1982 MDMin: 76 15:30:41 1073.296963 95.1121 MDMin: 77 15:30:41 655.942290 75.4599 MDMin: 78 15:30:42 562.087110 108.4790 MDMin: 79 15:30:43 390.963449 212.6949 MDMin: 80 15:30:43 297.470403 122.8794 MDMin: 81 15:30:44 -12.977867 232.9301 MDMin: 82 15:30:44 780.739870 124.4482 MDMin: 83 15:30:45 395.290002 171.6217 MDMin: 84 15:30:46 326.575261 127.8263 MDMin: 85 15:30:46 45.795400 249.5908 MDMin: 86 15:30:47 501.036835 147.2705 MDMin: 87 15:30:47 -209.604771 239.1623 MDMin: 88 15:30:48 -176.737971 181.6716 MDMin: 89 15:30:49 -15.584059 240.4559 MDMin: 90 15:30:49 -56.336451 230.3805 MDMin: 91 15:30:50 -211.378616 501.2334 MDMin: 92 15:30:51 878.049683 320.2311 MDMin: 93 15:30:51 706.068792 118.5672 MDMin: 94 15:30:52 334.285511 216.9489 MDMin: 95 15:30:52 377.990311 122.6493 MDMin: 96 15:30:53 159.854763 182.7926 MDMin: 97 15:30:54 580.663441 167.4457 MDMin: 98 15:30:54 217.223526 289.8101 MDMin: 99 15:30:55 621.514288 314.8260 MDMin: 100 15:30:55 764.034521 123.4708 MDMin: 101 15:30:56 311.597435 225.6453 MDMin: 102 15:30:57 297.709096 107.1319 MDMin: 103 15:30:57 -76.234583 184.9533 MDMin: 104 15:30:58 132.373090 159.3901 MDMin: 105 15:30:59 59.988035 297.1822 MDMin: 106 15:30:59 -65.111851 122.4478 MDMin: 107 15:31:00 -216.694758 194.8545 MDMin: 108 15:31:00 476.787906 211.9711 MDMin: 109 15:31:01 -218.125302 207.3322 MDMin: 110 15:31:02 -218.957573 301.4296 MDMin: 111 15:31:03 828.280825 332.8860 MDMin: 112 15:31:03 -40.190809 135.0552 MDMin: 113 15:31:04 -220.003549 265.7009 MDMin: 114 15:31:05 532.060846 135.7034 MDMin: 115 15:31:05 -221.514356 332.8576 MDMin: 116 15:31:06 827.017089 265.0293 MDMin: 117 15:31:07 252.224366 250.7798 MDMin: 118 15:31:07 -166.392076 254.4277 MDMin: 119 15:31:08 373.708059 133.8362 MDMin: 120 15:31:08 -141.781517 150.3529 MDMin: 121 15:31:09 -97.039134 205.0569 MDMin: 122 15:31:10 -223.620620 320.5947 MDMin: 123 15:31:10 392.085935 150.0358 MDMin: 124 15:31:11 -224.703120 362.7505 MDMin: 125 15:31:12 -225.738083 230.2062 MDMin: 126 15:31:12 -226.567963 324.6454 MDMin: 127 15:31:13 830.835962 304.0613 MDMin: 128 15:31:13 1097.693926 285.3922 MDMin: 129 15:31:14 538.032784 157.3071 MDMin: 130 15:31:15 340.836843 236.3467 MDMin: 131 15:31:15 -97.542474 162.7061 MDMin: 132 15:31:16 -229.070091 1681.3887 MDMin: 133 15:31:17 1203.278809 157.7741 MDMin: 134 15:31:17 503.049749 209.1927 MDMin: 135 15:31:18 -231.577155 239.8360 MDMin: 136 15:31:18 -232.215100 355.8146 MDMin: 137 15:31:19 962.064914 171.1221 MDMin: 138 15:31:20 483.837542 214.6870 MDMin: 139 15:31:20 314.773973 192.1726 MDMin: 140 15:31:21 142.001736 241.8186 MDMin: 141 15:31:21 -16.454502 218.0372 MDMin: 142 15:31:22 -234.424395 223.1675 MDMin: 143 15:31:23 -235.370482 224.6161 MDMin: 144 15:31:23 -236.311441 197.3827 MDMin: 145 15:31:24 -237.006662 277.1338 MDMin: 146 15:31:25 233.216579 123.3238 MDMin: 147 15:31:25 -237.987668 326.5666 MDMin: 148 15:31:26 1019.076663 226.7485 MDMin: 149 15:31:26 675.067611 224.6407 MDMin: 150 15:31:27 578.056023 256.2051 MDMin: 151 15:31:28 284.637040 268.4011 MDMin: 152 15:31:28 342.034913 257.0443 MDMin: 153 15:31:29 -16.678057 692.9005 MDMin: 154 15:31:29 290.350404 133.2250 MDMin: 155 15:31:30 -115.189196 219.2496 MDMin: 156 15:31:31 349.337698 191.9365 MDMin: 157 15:31:31 157.479336 243.8317 MDMin: 158 15:31:32 243.626041 263.7141 MDMin: 159 15:31:32 555.421249 315.2012 MDMin: 160 15:31:33 85.139641 237.8971 MDMin: 161 15:31:34 93.574706 312.2912 MDMin: 162 15:31:34 -241.240459 321.1334 MDMin: 163 15:31:35 454.041933 300.7150 MDMin: 164 15:31:36 -242.187580 273.4299 MDMin: 165 15:31:36 -242.974842 163.3141 MDMin: 166 15:31:37 -243.599259 297.1600 MDMin: 167 15:31:37 202.420914 177.4524 MDMin: 168 15:31:38 -244.307749 884.7548 MDMin: 169 15:31:39 1306.087384 250.1999 MDMin: 170 15:31:39 399.197682 124.8885 MDMin: 171 15:31:40 85.291155 260.0977 MDMin: 172 15:31:41 582.002522 232.5970 MDMin: 173 15:31:41 20.288765 267.0584 MDMin: 174 15:31:42 -245.766838 229.8724 MDMin: 175 15:31:42 -246.351419 947.9358 MDMin: 176 15:31:43 -246.937242 198.6870 MDMin: 177 15:31:44 -247.316750 295.4373 MDMin: 178 15:31:44 742.843476 192.0840 MDMin: 179 15:31:45 136.332832 221.1581 MDMin: 180 15:31:46 28.594614 206.0563 MDMin: 181 15:31:46 -149.014800 285.1244 MDMin: 182 15:31:47 -247.942826 137.6548 MDMin: 183 15:31:47 -248.343875 268.8518 MDMin: 184 15:31:48 567.661887 179.9510 MDMin: 185 15:31:49 137.711092 233.4507 MDMin: 186 15:31:49 -249.087967 330.1084 MDMin: 187 15:31:50 -249.495726 302.3466 MDMin: 188 15:31:50 657.109224 189.7433 MDMin: 189 15:31:51 -250.127015 339.0288 MDMin: 190 15:31:52 359.142101 171.3537 MDMin: 191 15:31:52 -250.719180 196.5008 MDMin: 192 15:31:53 -251.083222 388.5795 MDMin: 193 15:31:54 1232.821933 167.5565 MDMin: 194 15:31:54 -252.013439 273.6416 MDMin: 195 15:31:55 371.912405 200.7489 MDMin: 196 15:31:55 124.561616 207.1095 MDMin: 197 15:31:56 -252.638611 324.1903 MDMin: 198 15:31:57 777.542175 154.1160 MDMin: 199 15:31:57 -5.158881 348.8200 MDMin: 200 15:31:58 2023.163990 116.3692 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 246.888756 Iterations: 20 Function evaluations: 40 Formation Energy: -3340.0347781820165 Migration Energy: 104513.42581477421 Calculating Size 6 ... [ERR1047]FIRE Failed: Steps Exceeds Maximum. Vacancy Formation Energy May Not Be Accurate. [ERR1047]FIRE Failed: Steps Exceeds Maximum. Vacancy Formation Energy May Not Be Accurate. Step Time Energy fmax MDMin: 0 15:32:24 -173634.335939 320.1677