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_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 hcp [1.396163732740211, 2.29552973916181] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:17:06 -6986.063516 93.4803 MDMin: 1 17:17:07 -6678.141601 209.8067 MDMin: 2 17:17:12 -2653.011212 762.3217 MDMin: 3 17:17:20 2848.985447 888.1491 MDMin: 4 17:17:26 2263.870320 820.1648 MDMin: 5 17:17:32 1398.608255 597.2774 MDMin: 6 17:17:45 1627.465191 501.0306 MDMin: 7 17:17:55 1570.694954 444.7724 MDMin: 8 17:18:03 1108.452425 430.2265 MDMin: 9 17:18:11 1246.529568 589.3821 MDMin: 10 17:18:19 1060.159627 471.7073 MDMin: 11 17:18:25 1129.045525 397.9554 MDMin: 12 17:18:31 1143.927742 444.6340 MDMin: 13 17:18:38 1122.517671 469.8600 MDMin: 14 17:18:44 1030.312838 478.9757 MDMin: 15 17:18:51 844.186111 405.2029 MDMin: 16 17:18:56 804.085190 428.1630 MDMin: 17 17:19:03 747.838494 382.0589 MDMin: 18 17:19:06 794.938684 480.2970 MDMin: 19 17:19:09 771.502389 375.1156 MDMin: 20 17:19:12 979.411663 405.0664 MDMin: 21 17:19:14 870.623698 383.6067 MDMin: 22 17:19:20 684.295958 336.0731 MDMin: 23 17:19:23 536.532557 373.2029 MDMin: 24 17:19:25 573.918978 335.3443 MDMin: 25 17:19:29 650.450798 343.8804 MDMin: 26 17:19:30 525.418692 306.7651 MDMin: 27 17:19:31 522.891752 343.8935 MDMin: 28 17:19:32 494.582979 362.2300 MDMin: 29 17:19:33 644.104593 344.1269 MDMin: 30 17:19:34 384.904589 419.7915 MDMin: 31 17:19:35 396.380262 307.7693 MDMin: 32 17:19:36 299.888374 341.0666 MDMin: 33 17:19:37 385.726760 342.2589 MDMin: 34 17:19:37 170.449159 293.7876 MDMin: 35 17:19:38 256.367853 301.6902 MDMin: 36 17:19:39 110.462289 311.9576 MDMin: 37 17:19:40 52.877357 290.7868 MDMin: 38 17:19:41 160.971012 327.4834 MDMin: 39 17:19:41 75.644753 305.4208 MDMin: 40 17:19:42 78.989820 297.4953 MDMin: 41 17:19:43 54.822513 287.2732 MDMin: 42 17:19:44 33.188928 341.5589 MDMin: 43 17:19:44 54.594090 279.7470 MDMin: 44 17:19:45 55.428061 267.1433 MDMin: 45 17:19:46 30.403721 335.0735 MDMin: 46 17:19:47 16.636500 454.8860 MDMin: 47 17:19:47 6.020909 291.4171 MDMin: 48 17:19:48 -29.196863 324.2647 MDMin: 49 17:19:49 -39.627679 284.3725 MDMin: 50 17:19:50 -124.915947 292.2675 MDMin: 51 17:19:51 -173.992421 332.5284 MDMin: 52 17:19:51 -115.973007 275.9344 MDMin: 53 17:19:52 -185.218288 305.2976 MDMin: 54 17:19:53 -39.807600 388.9285 MDMin: 55 17:19:53 93.627650 306.2359 MDMin: 56 17:19:54 -38.657888 299.1265 MDMin: 57 17:19:55 -32.878838 312.9637 MDMin: 58 17:19:55 -85.831918 270.0014 MDMin: 59 17:19:56 -82.595668 365.0866 MDMin: 60 17:19:57 -112.844673 345.4196 MDMin: 61 17:19:58 -229.890192 271.6390 MDMin: 62 17:19:58 -296.739762 266.1458 MDMin: 63 17:20:00 -230.495833 311.7314 MDMin: 64 17:20:02 -254.900355 286.7171 MDMin: 65 17:20:04 -183.443293 281.5665 MDMin: 66 17:20:05 -214.782968 248.3363 MDMin: 67 17:20:08 -186.518322 277.0337 MDMin: 68 17:20:11 -273.232368 267.5041 MDMin: 69 17:20:13 -287.247987 296.4348 MDMin: 70 17:20:14 -288.674806 220.6842 MDMin: 71 17:20:15 -410.900581 294.7570 MDMin: 72 17:20:17 -459.306988 241.2342 MDMin: 73 17:20:20 -379.928942 234.8294 MDMin: 74 17:20:23 -356.705319 229.5036 MDMin: 75 17:20:26 -377.216568 242.9953 MDMin: 76 17:20:28 -366.834866 253.1059 MDMin: 77 17:20:31 -350.134930 286.7059 MDMin: 78 17:20:33 -256.529184 275.2626 MDMin: 79 17:20:36 -312.384199 237.8333 MDMin: 80 17:20:39 -415.564898 258.4685 MDMin: 81 17:20:41 -461.316950 232.3824 MDMin: 82 17:20:44 -461.448236 225.9783 MDMin: 83 17:20:46 -443.673199 257.2748 MDMin: 84 17:20:49 -416.130564 251.4971 MDMin: 85 17:20:51 -446.245344 256.6361 MDMin: 86 17:20:54 -478.806437 206.3903 MDMin: 87 17:20:56 -470.403552 309.6670 MDMin: 88 17:20:59 -383.102694 251.2643 MDMin: 89 17:21:01 -391.456677 199.4329 MDMin: 90 17:21:04 -344.171536 204.8091 MDMin: 91 17:21:06 -345.775591 254.0379 MDMin: 92 17:21:07 -424.785727 164.1011 MDMin: 93 17:21:08 -488.812663 336.6755 MDMin: 94 17:21:09 -582.805391 208.1809 MDMin: 95 17:21:09 -597.208879 254.7821 MDMin: 96 17:21:10 -505.449177 205.2275 MDMin: 97 17:21:11 -586.765359 215.8481 MDMin: 98 17:21:11 -560.572144 145.6600 MDMin: 99 17:21:12 -638.553559 174.8380 MDMin: 100 17:21:13 -605.752548 312.0977 MDMin: 101 17:21:13 -628.705804 230.6817 MDMin: 102 17:21:14 -611.686054 232.5488 MDMin: 103 17:21:15 -646.940965 205.0055 MDMin: 104 17:21:15 -670.275298 160.7325 MDMin: 105 17:21:16 -680.838968 154.2935 MDMin: 106 17:21:17 -688.956176 205.1779 MDMin: 107 17:21:17 -685.435567 150.0081 MDMin: 108 17:21:18 -695.414086 147.5230 MDMin: 109 17:21:19 -734.162888 133.9088 MDMin: 110 17:21:19 -753.448884 146.1891 MDMin: 111 17:21:20 -707.437157 149.6536 MDMin: 112 17:21:21 -745.195613 129.7511 MDMin: 113 17:21:21 -724.798394 166.3483 MDMin: 114 17:21:22 -729.584475 148.5070 MDMin: 115 17:21:24 -766.987249 114.8651 MDMin: 116 17:21:26 -774.764630 139.9530 MDMin: 117 17:21:28 -790.030191 98.5654 MDMin: 118 17:21:29 -809.854014 8.9159 MDMin: 119 17:21:31 -813.451920 5.3881 MDMin: 120 17:21:34 -817.583014 2.2812 MDMin: 121 17:21:35 -822.478031 3.5542 MDMin: 122 17:21:37 -826.988396 7.1505 MDMin: 123 17:21:39 -825.997606 9.5897 MDMin: 124 17:21:41 -832.384234 3.9046 MDMin: 125 17:21:43 -831.948857 3.6777 MDMin: 126 17:21:43 -836.027267 2.4151 MDMin: 127 17:21:44 -835.429301 4.3211 MDMin: 128 17:21:45 -836.026880 2.2663 MDMin: 129 17:21:45 -838.773213 2.4787 MDMin: 130 17:21:46 -837.114622 3.3776 MDMin: 131 17:21:47 -840.448014 3.0872 MDMin: 132 17:21:48 -840.989547 3.6832 MDMin: 133 17:21:50 -842.642343 2.4583 MDMin: 134 17:21:52 -842.371101 2.4121 MDMin: 135 17:21:55 -843.791907 2.0707 MDMin: 136 17:21:57 -844.269356 1.8898 MDMin: 137 17:21:59 -844.975216 2.0524 MDMin: 138 17:22:01 -843.713734 2.0655 MDMin: 139 17:22:03 -845.836220 1.9480 MDMin: 140 17:22:06 -843.959937 4.8368 MDMin: 141 17:22:08 -845.579528 2.2235 MDMin: 142 17:22:10 -847.257597 2.2172 MDMin: 143 17:22:12 -846.955876 3.3896 MDMin: 144 17:22:15 -844.834937 5.1864 MDMin: 145 17:22:17 -846.986889 1.7441 MDMin: 146 17:22:19 -846.239931 1.4997 MDMin: 147 17:22:21 -848.157969 1.9201 MDMin: 148 17:22:24 -849.629495 1.8530 MDMin: 149 17:22:26 -847.453137 5.3737 MDMin: 150 17:22:28 -848.562091 1.6788 MDMin: 151 17:22:31 -850.346863 2.0426 MDMin: 152 17:22:33 -851.508038 2.7356 MDMin: 153 17:22:35 -851.376409 2.7594 MDMin: 154 17:22:37 -849.170141 5.3005 MDMin: 155 17:22:40 -851.402458 2.0847 MDMin: 156 17:22:42 -851.031071 1.7744 MDMin: 157 17:22:44 -852.530281 1.6706 MDMin: 158 17:22:47 -851.177511 1.6037 MDMin: 159 17:22:49 -852.500881 1.6547 MDMin: 160 17:22:51 -852.993282 1.9230 MDMin: 161 17:22:54 -851.330837 1.5658 MDMin: 162 17:22:56 -852.673685 1.6427 MDMin: 163 17:22:58 -852.064995 1.6538 MDMin: 164 17:23:01 -853.350154 1.6300 MDMin: 165 17:23:03 -854.121696 1.6299 MDMin: 166 17:23:05 -852.731243 2.2317 MDMin: 167 17:23:07 -852.557805 2.2912 MDMin: 168 17:23:10 -853.866961 1.4231 MDMin: 169 17:23:12 -855.144309 1.5307 MDMin: 170 17:23:14 -854.170044 1.8931 MDMin: 171 17:23:17 -855.157146 1.9976 MDMin: 172 17:23:19 -853.897423 1.4211 MDMin: 173 17:23:21 -853.112371 1.9855 MDMin: 174 17:23:24 -855.339320 1.6992 MDMin: 175 17:23:26 -856.245289 1.4098 MDMin: 176 17:23:28 -855.263065 1.5631 MDMin: 177 17:23:31 -857.115629 1.4733 MDMin: 178 17:23:33 -856.983835 3.2460 MDMin: 179 17:23:35 -857.269787 1.8087 MDMin: 180 17:23:38 -856.457080 1.7450 MDMin: 181 17:23:40 -854.847916 1.9312 MDMin: 182 17:23:43 -855.897572 2.1882 MDMin: 183 17:23:45 -855.019859 1.7291 MDMin: 184 17:23:47 -856.930865 1.8573 MDMin: 185 17:23:50 -857.684762 2.5448 MDMin: 186 17:23:52 -857.862843 1.6906 MDMin: 187 17:23:55 -858.485947 3.4505 MDMin: 188 17:23:57 -858.512772 2.5354 MDMin: 189 17:23:59 -857.786733 1.5863 MDMin: 190 17:24:01 -855.794816 2.7129 MDMin: 191 17:24:04 -857.908093 2.1017 MDMin: 192 17:24:06 -856.623530 2.5494 MDMin: 193 17:24:08 -857.980111 1.7304 MDMin: 194 17:24:11 -857.169857 1.9959 MDMin: 195 17:24:13 -859.275402 2.1841 MDMin: 196 17:24:15 -858.839435 2.6393 MDMin: 197 17:24:18 -860.440819 1.5081 MDMin: 198 17:24:20 -859.891914 2.0934 MDMin: 199 17:24:21 -860.560225 1.7522 MDMin: 200 17:24:23 -860.514918 1.3325 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 859.950785 Iterations: 20 Function evaluations: 40 Formation Energy: 32.49679814583669 Migration Energy: 6164.084211143881 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:24:49 -12143.577164 93.9471 MDMin: 1 17:24:51 -11835.921274 214.2235 MDMin: 2 17:24:54 -6945.293742 535.3590 MDMin: 3 17:25:00 3592.625014 924.9165 MDMin: 4 17:25:06 3587.780123 980.3751 MDMin: 5 17:25:11 3051.142820 807.0128 MDMin: 6 17:25:14 2154.290272 677.1471 MDMin: 7 17:25:17 1847.193599 533.6712 MDMin: 8 17:25:20 2137.996591 490.4792 MDMin: 9 17:25:24 2175.887865 505.2063 MDMin: 10 17:25:27 2035.680761 574.9073 MDMin: 11 17:25:29 2021.919061 531.3784 MDMin: 12 17:25:32 1893.594189 529.1933 MDMin: 13 17:25:35 1769.222101 469.6223 MDMin: 14 17:25:38 1713.363940 487.9747 MDMin: 15 17:25:40 1858.679932 442.8429 MDMin: 16 17:25:43 1994.548588 487.6919 MDMin: 17 17:25:46 1989.923734 533.7102 MDMin: 18 17:25:48 1784.717127 515.3581 MDMin: 19 17:25:49 1626.324693 428.3612 MDMin: 20 17:25:52 1580.879182 475.8321 MDMin: 21 17:25:53 1616.035666 406.2673 MDMin: 22 17:25:55 1382.913695 405.5355 MDMin: 23 17:25:57 1474.083736 482.5841 MDMin: 24 17:26:01 1412.125865 446.0617 MDMin: 25 17:26:02 1522.853476 535.8740 MDMin: 26 17:26:04 1179.426045 469.5367 MDMin: 27 17:26:06 1216.904950 383.0676 MDMin: 28 17:26:08 1252.149013 379.7954 MDMin: 29 17:26:10 1169.474940 439.9022 MDMin: 30 17:26:12 1090.215635 348.6758 MDMin: 31 17:26:14 1175.204143 519.3243 MDMin: 32 17:26:16 1091.197888 413.5881 MDMin: 33 17:26:17 894.148272 417.0190 MDMin: 34 17:26:20 911.154493 518.0958 MDMin: 35 17:26:22 879.224088 358.7711 MDMin: 36 17:26:24 876.564403 467.3257 MDMin: 37 17:26:25 1016.031809 499.9423 MDMin: 38 17:26:27 787.648346 311.6848 MDMin: 39 17:26:29 729.262016 348.4516 MDMin: 40 17:26:30 671.313854 384.3736 MDMin: 41 17:26:32 689.963058 395.7385 MDMin: 42 17:26:34 837.273019 334.8888 MDMin: 43 17:26:37 585.722900 320.0946 MDMin: 44 17:26:38 721.336272 368.1128 MDMin: 45 17:26:40 548.667691 343.2891 MDMin: 46 17:26:41 467.463711 321.7486 MDMin: 47 17:26:43 392.652857 354.1151 MDMin: 48 17:26:47 450.080349 378.6417 MDMin: 49 17:26:49 325.465227 374.8550 MDMin: 50 17:26:51 362.735696 306.7952 MDMin: 51 17:26:52 250.796050 276.4285 MDMin: 52 17:26:54 215.333040 329.7965 MDMin: 53 17:26:55 173.174298 310.5788 MDMin: 54 17:26:59 389.296848 396.2841 MDMin: 55 17:27:02 344.314679 370.2192 MDMin: 56 17:27:03 237.556014 481.2187 MDMin: 57 17:27:04 299.970307 303.0868 MDMin: 58 17:27:06 215.061666 348.2351 MDMin: 59 17:27:08 145.769858 314.5703 MDMin: 60 17:27:09 88.500308 346.3531 MDMin: 61 17:27:11 126.319969 317.0128 MDMin: 62 17:27:14 9.574033 523.6466 MDMin: 63 17:27:15 153.358243 434.5189 MDMin: 64 17:27:16 -13.152926 312.5775 MDMin: 65 17:27:18 -24.724613 304.2251 MDMin: 66 17:27:19 169.000286 313.1319 MDMin: 67 17:27:20 -88.775030 338.1421 MDMin: 68 17:27:22 -92.298131 403.4374 MDMin: 69 17:27:23 83.268317 266.5899 MDMin: 70 17:27:24 -20.025388 272.8946 MDMin: 71 17:27:26 59.443251 265.8152 MDMin: 72 17:27:27 124.228189 350.0702 MDMin: 73 17:27:29 -182.877400 383.7862 MDMin: 74 17:27:30 -242.468651 288.3723 MDMin: 75 17:27:32 -313.933333 334.4677 MDMin: 76 17:27:33 -302.045997 268.5431 MDMin: 77 17:27:35 -251.223220 308.9537 MDMin: 78 17:27:36 -172.879602 281.6922 MDMin: 79 17:27:37 -298.240153 258.6266 MDMin: 80 17:27:39 -254.153166 295.6376 MDMin: 81 17:27:40 -226.064323 291.7500 MDMin: 82 17:27:41 -226.078768 335.1731 MDMin: 83 17:27:42 -357.357273 261.0146 MDMin: 84 17:27:44 -284.685895 260.5806 MDMin: 85 17:27:46 -278.132878 278.9219 MDMin: 86 17:27:48 -320.661665 287.4573 MDMin: 87 17:27:50 -378.049627 290.7107 MDMin: 88 17:27:51 -318.240809 278.7588 MDMin: 89 17:27:52 -327.087145 279.3219 MDMin: 90 17:27:54 -406.449795 282.8637 MDMin: 91 17:27:55 -294.821268 311.1420 MDMin: 92 17:27:56 -328.992815 315.1917 MDMin: 93 17:28:00 -489.217913 289.0823 MDMin: 94 17:28:03 -520.253636 333.9760 MDMin: 95 17:28:04 -469.821449 350.7817 MDMin: 96 17:28:05 -538.696127 348.2701 MDMin: 97 17:28:07 -576.079198 331.1095 MDMin: 98 17:28:08 -451.422923 240.5279 MDMin: 99 17:28:09 -457.996622 269.1056 MDMin: 100 17:28:10 -482.294053 284.4315 MDMin: 101 17:28:11 -644.483841 306.5459 MDMin: 102 17:28:12 -652.858038 251.6801 MDMin: 103 17:28:15 -722.607122 250.4082 MDMin: 104 17:28:16 -548.750493 318.8107 MDMin: 105 17:28:17 -614.007907 260.3354 MDMin: 106 17:28:18 -695.789790 247.2751 MDMin: 107 17:28:20 -771.576744 226.3297 MDMin: 108 17:28:21 -813.485062 290.9674 MDMin: 109 17:28:23 -861.629568 230.2599 MDMin: 110 17:28:24 -853.604922 273.4669 MDMin: 111 17:28:26 -785.971010 273.0513 MDMin: 112 17:28:27 -713.527360 305.4661 MDMin: 113 17:28:28 -834.759346 260.1701 MDMin: 114 17:28:31 -759.801105 245.1747 MDMin: 115 17:28:34 -870.987493 301.0690 MDMin: 116 17:28:38 -844.290024 252.1198 MDMin: 117 17:28:43 -850.929711 307.9641 MDMin: 118 17:28:47 -779.756294 227.7159 MDMin: 119 17:28:49 -768.725089 318.8761 MDMin: 120 17:28:50 -818.034781 264.9172 MDMin: 121 17:28:52 -792.524180 243.8883 MDMin: 122 17:28:54 -808.102368 278.9112 MDMin: 123 17:28:56 -787.397036 311.4063 MDMin: 124 17:28:57 -767.014964 236.0999 MDMin: 125 17:28:59 -641.174753 337.3531 MDMin: 126 17:29:01 -529.654632 317.3712 MDMin: 127 17:29:02 -364.910314 246.8414 MDMin: 128 17:29:04 -588.599907 244.1538 MDMin: 129 17:29:08 -547.789483 272.3774 MDMin: 130 17:29:12 -748.982999 221.1347 MDMin: 131 17:29:14 -918.927299 241.4127 MDMin: 132 17:29:16 -883.440680 281.8147 MDMin: 133 17:29:19 -910.179001 262.2973 MDMin: 134 17:29:21 -944.587015 248.6095 MDMin: 135 17:29:22 -910.413437 200.7822 MDMin: 136 17:29:23 -915.871814 218.7646 MDMin: 137 17:29:25 -849.953955 220.2089 MDMin: 138 17:29:27 -951.019279 244.8378 MDMin: 139 17:29:29 -888.309999 286.3668 MDMin: 140 17:29:30 -765.518935 206.2796 MDMin: 141 17:29:31 -828.257553 209.0339 MDMin: 142 17:29:32 -895.026589 236.2885 MDMin: 143 17:29:33 -940.610184 244.5622 MDMin: 144 17:29:35 -925.917521 241.6588 MDMin: 145 17:29:37 -946.841119 273.7224 MDMin: 146 17:29:40 -957.660402 303.6086 MDMin: 147 17:29:43 -968.689950 204.1971 MDMin: 148 17:29:47 -859.034919 261.8860 MDMin: 149 17:29:51 -870.321809 260.8280 MDMin: 150 17:29:54 -973.860523 258.2105 MDMin: 151 17:29:55 -953.287979 242.3141 MDMin: 152 17:29:57 -1032.617334 249.0645 MDMin: 153 17:29:59 -1063.425609 225.9399 MDMin: 154 17:30:02 -1040.597818 225.9672 MDMin: 155 17:30:05 -1020.257041 212.3579 MDMin: 156 17:30:06 -1009.911418 304.9608 MDMin: 157 17:30:09 -1062.696690 182.3806 MDMin: 158 17:30:11 -1065.815144 185.3093 MDMin: 159 17:30:12 -1059.803753 219.8771 MDMin: 160 17:30:13 -1030.205246 244.7539 MDMin: 161 17:30:14 -988.524008 248.3095 MDMin: 162 17:30:16 -990.088036 209.3760 MDMin: 163 17:30:19 -872.187903 192.3369 MDMin: 164 17:30:22 -766.753132 266.4712 MDMin: 165 17:30:24 -815.105115 240.1927 MDMin: 166 17:30:25 -781.835552 220.5326 MDMin: 167 17:30:26 -942.139114 255.5667 MDMin: 168 17:30:27 -974.170443 288.9639 MDMin: 169 17:30:29 -963.165038 207.1175 MDMin: 170 17:30:30 -973.882643 264.2065 MDMin: 171 17:30:31 -935.085718 197.0771 MDMin: 172 17:30:33 -832.950183 285.2146 MDMin: 173 17:30:35 -872.529869 225.3995 MDMin: 174 17:30:36 -983.295535 313.5228 MDMin: 175 17:30:37 -1001.735327 230.6811 MDMin: 176 17:30:39 -965.910453 260.4839 MDMin: 177 17:30:40 -982.037408 244.9563 MDMin: 178 17:30:41 -887.317945 219.1883 MDMin: 179 17:30:43 -1008.478375 151.1987 MDMin: 180 17:30:45 -1084.602921 162.9672 MDMin: 181 17:30:47 -1068.498445 172.1561 MDMin: 182 17:30:49 -996.899636 252.6379 MDMin: 183 17:30:51 -1002.852463 246.9988 MDMin: 184 17:30:53 -1137.816151 295.6784 MDMin: 185 17:30:55 -1061.256938 255.8015 MDMin: 186 17:30:57 -1105.677306 180.3567 MDMin: 187 17:30:58 -1042.582962 185.7447 MDMin: 188 17:31:00 -1067.521711 151.6366 MDMin: 189 17:31:02 -1083.771921 164.6301 MDMin: 190 17:31:04 -1086.440954 202.7078 MDMin: 191 17:31:06 -1090.432888 183.7439 MDMin: 192 17:31:07 -1077.292429 155.0956 MDMin: 193 17:31:09 -1090.610402 251.6313 MDMin: 194 17:31:11 -1121.227215 190.9246 MDMin: 195 17:31:13 -1243.807579 182.8891 MDMin: 196 17:31:15 -1235.600289 148.0646 MDMin: 197 17:31:16 -1238.905669 140.2291 MDMin: 198 17:31:18 -1235.916277 121.9315 MDMin: 199 17:31:20 -1187.548513 166.3684 MDMin: 200 17:31:22 -1225.613534 148.4121 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1460.856674 Iterations: 20 Function evaluations: 41 Formation Energy: 32.52887200189616 Migration Energy: 10720.932539805292 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:31:48 -19341.710545 94.1641 MDMin: 1 17:31:52 -19033.783883 215.4519 MDMin: 2 17:31:55 -14172.653294 526.7279 MDMin: 3 17:32:03 3518.556272 1014.5237 MDMin: 4 17:32:12 4462.424043 933.0255 MDMin: 5 17:32:22 4927.977216 892.2028 MDMin: 6 17:32:30 3087.085483 710.5655 MDMin: 7 17:32:37 3019.208993 653.2317 MDMin: 8 17:32:42 3119.470447 632.0641 MDMin: 9 17:32:48 3542.255417 614.0520 MDMin: 10 17:32:52 3525.720378 563.4726 MDMin: 11 17:32:57 3391.607245 641.7487 MDMin: 12 17:33:02 3469.238872 619.5997 MDMin: 13 17:33:06 3208.996819 514.8185 MDMin: 14 17:33:10 3083.708469 528.7685 MDMin: 15 17:33:16 3511.834184 552.6058 MDMin: 16 17:33:20 3148.412026 510.7542 MDMin: 17 17:33:24 2931.368224 476.0706 MDMin: 18 17:33:27 3175.277240 498.2434 MDMin: 19 17:33:30 2915.876723 526.7624 MDMin: 20 17:33:33 2506.684616 477.9263 MDMin: 21 17:33:37 2824.186735 473.6244 MDMin: 22 17:33:41 2938.044461 464.2911 MDMin: 23 17:33:45 2703.535075 458.6701 MDMin: 24 17:33:48 2992.634388 437.4607 MDMin: 25 17:33:51 2608.231303 473.2432 MDMin: 26 17:33:54 2364.973714 442.5423 MDMin: 27 17:33:57 2691.872914 560.4107 MDMin: 28 17:34:00 2451.392526 525.1228 MDMin: 29 17:34:03 2334.856389 453.2273 MDMin: 30 17:34:06 2271.478462 454.3646 MDMin: 31 17:34:09 2226.834332 406.7946 MDMin: 32 17:34:12 2016.344511 419.8837 MDMin: 33 17:34:15 2015.049660 507.9274 MDMin: 34 17:34:17 2276.041764 452.7111 MDMin: 35 17:34:21 2369.830490 551.8960 MDMin: 36 17:34:24 2273.951605 411.2200 MDMin: 37 17:34:26 1885.747101 452.8062 MDMin: 38 17:34:29 1904.924865 418.5817 MDMin: 39 17:34:32 1961.302564 520.7715 MDMin: 40 17:34:34 1801.767592 442.0364 MDMin: 41 17:34:37 1673.759556 429.0437 MDMin: 42 17:34:39 1764.700220 465.6881 MDMin: 43 17:34:42 1630.644830 424.0951 MDMin: 44 17:34:44 1426.677882 457.5381 MDMin: 45 17:34:46 1523.211763 438.4993 MDMin: 46 17:34:49 1488.892813 364.7179 MDMin: 47 17:34:51 1391.640745 362.3675 MDMin: 48 17:34:54 1206.824815 376.4175 MDMin: 49 17:34:56 1162.669883 361.0831 MDMin: 50 17:34:59 1112.148915 372.3117 MDMin: 51 17:35:01 1076.494817 385.0862 MDMin: 52 17:35:04 1308.269974 481.5416 MDMin: 53 17:35:06 1121.695550 405.2646 MDMin: 54 17:35:09 996.633761 384.2898 MDMin: 55 17:35:11 915.524791 497.3865 MDMin: 56 17:35:14 943.392996 379.4850 MDMin: 57 17:35:16 872.814835 368.0940 MDMin: 58 17:35:18 830.069328 376.4060 MDMin: 59 17:35:21 912.884544 347.5357 MDMin: 60 17:35:23 783.765079 367.9804 MDMin: 61 17:35:25 813.371036 393.7754 MDMin: 62 17:35:28 939.983550 402.5176 MDMin: 63 17:35:30 580.237846 338.7589 MDMin: 64 17:35:33 694.788974 371.5230 MDMin: 65 17:35:35 611.540228 371.3530 MDMin: 66 17:35:37 563.276407 337.7197 MDMin: 67 17:35:40 409.138798 329.8836 MDMin: 68 17:35:42 496.484736 327.1424 MDMin: 69 17:35:44 399.152873 360.6693 MDMin: 70 17:35:46 516.346861 347.8355 MDMin: 71 17:35:49 583.976595 366.0929 MDMin: 72 17:35:51 151.596466 309.5540 MDMin: 73 17:35:53 415.251262 374.7508 MDMin: 74 17:35:55 367.810955 357.8147 MDMin: 75 17:35:57 257.320701 377.6364 MDMin: 76 17:35:59 194.519478 321.3501 MDMin: 77 17:36:01 264.015199 392.8537 MDMin: 78 17:36:03 271.646984 361.3952 MDMin: 79 17:36:05 97.326104 323.3663 MDMin: 80 17:36:08 -37.820719 345.7718 MDMin: 81 17:36:10 -47.946583 332.7349 MDMin: 82 17:36:12 36.151906 338.1878 MDMin: 83 17:36:14 -21.045794 366.8315 MDMin: 84 17:36:16 104.239781 329.0223 MDMin: 85 17:36:18 12.284313 321.4398 MDMin: 86 17:36:20 125.563966 357.4810 MDMin: 87 17:36:22 -29.868015 388.3675 MDMin: 88 17:36:25 -87.837164 344.9031 MDMin: 89 17:36:28 -261.063894 361.2920 MDMin: 90 17:36:30 -83.613519 265.7346 MDMin: 91 17:36:32 -153.012637 326.6789 MDMin: 92 17:36:34 -194.193508 401.6842 MDMin: 93 17:36:36 -131.294461 345.9664 MDMin: 94 17:36:38 -203.407744 366.3264 MDMin: 95 17:36:40 -225.857248 298.3551 MDMin: 96 17:36:42 -198.736889 316.2721 MDMin: 97 17:36:44 -258.267631 286.0732 MDMin: 98 17:36:46 -146.970200 283.8485 MDMin: 99 17:36:48 -398.832847 343.9712 MDMin: 100 17:36:51 -455.541736 316.6128 MDMin: 101 17:36:53 -337.293574 324.3514 MDMin: 102 17:36:55 -336.804977 285.6430 MDMin: 103 17:36:57 -433.211383 325.2501 MDMin: 104 17:36:59 -587.369061 283.6969 MDMin: 105 17:37:01 -570.760447 298.3993 MDMin: 106 17:37:03 -508.654591 365.0968 MDMin: 107 17:37:05 -380.580521 312.8908 MDMin: 108 17:37:08 -731.408282 373.1240 MDMin: 109 17:37:10 -644.983791 304.5501 MDMin: 110 17:37:12 -745.286304 383.4276 MDMin: 111 17:37:14 -776.134693 274.6442 MDMin: 112 17:37:16 -810.501887 282.6308 MDMin: 113 17:37:18 -710.052972 319.0432 MDMin: 114 17:37:19 -529.864861 319.4767 MDMin: 115 17:37:21 -575.423282 317.5585 MDMin: 116 17:37:23 -728.588225 285.2279 MDMin: 117 17:37:25 -751.331683 334.9606 MDMin: 118 17:37:28 -744.195897 343.4118 MDMin: 119 17:37:30 -852.801232 299.2126 MDMin: 120 17:37:32 -981.012514 301.6204 MDMin: 121 17:37:34 -861.524064 304.2129 MDMin: 122 17:37:36 -911.543071 379.0439 MDMin: 123 17:37:38 -792.197334 301.3046 MDMin: 124 17:37:40 -844.447046 250.4718 MDMin: 125 17:37:42 -922.100587 289.9443 MDMin: 126 17:37:43 -986.018344 330.6961 MDMin: 127 17:37:45 -764.494432 361.7429 MDMin: 128 17:37:47 -820.514589 315.4230 MDMin: 129 17:37:50 -767.061360 290.5904 MDMin: 130 17:37:51 -958.263941 336.0151 MDMin: 131 17:37:53 -945.897702 364.4754 MDMin: 132 17:37:55 -1072.797813 338.7548 MDMin: 133 17:37:57 -1051.841816 273.0891 MDMin: 134 17:37:59 -1051.427955 281.4658 MDMin: 135 17:38:01 -1074.134402 303.3200 MDMin: 136 17:38:03 -1120.714959 283.6680 MDMin: 137 17:38:05 -1134.402692 283.5761 MDMin: 138 17:38:07 -1103.602843 300.7774 MDMin: 139 17:38:09 -1168.976365 311.7149 MDMin: 140 17:38:11 -1180.267363 343.0228 MDMin: 141 17:38:13 -1179.429119 259.6756 MDMin: 142 17:38:15 -1235.298363 260.3232 MDMin: 143 17:38:16 -1236.680356 400.0264 MDMin: 144 17:38:18 -1236.262096 251.8189 MDMin: 145 17:38:20 -1296.410111 295.3292 MDMin: 146 17:38:22 -1313.998570 335.4200 MDMin: 147 17:38:24 -1274.427158 280.2537 MDMin: 148 17:38:26 -1315.655764 250.3787 MDMin: 149 17:38:28 -1350.184882 253.4030 MDMin: 150 17:38:30 -1256.561311 264.4762 MDMin: 151 17:38:32 -1447.208542 423.1308 MDMin: 152 17:38:34 -1513.087353 379.5326 MDMin: 153 17:38:35 -1526.491872 314.2589 MDMin: 154 17:38:37 -1496.812196 248.0376 MDMin: 155 17:38:39 -1604.295709 307.4408 MDMin: 156 17:38:41 -1606.049351 253.0053 MDMin: 157 17:38:43 -1528.246470 253.4591 MDMin: 158 17:38:45 -1364.578861 244.4404 MDMin: 159 17:38:46 -1315.658806 273.1592 MDMin: 160 17:38:48 -1533.234061 240.9695 MDMin: 161 17:38:50 -1541.285624 271.0401 MDMin: 162 17:38:52 -1539.410633 255.0861 MDMin: 163 17:38:53 -1524.342425 267.9583 MDMin: 164 17:38:55 -1356.037665 322.0790 MDMin: 165 17:38:57 -1367.726183 259.2172 MDMin: 166 17:38:59 -1335.915543 237.8735 MDMin: 167 17:39:01 -1421.447435 274.6290 MDMin: 168 17:39:02 -1446.803207 241.6654 MDMin: 169 17:39:04 -1294.590951 402.1600 MDMin: 170 17:39:06 -1342.373795 288.0097 MDMin: 171 17:39:08 -1145.296701 252.6837 MDMin: 172 17:39:10 -1186.078679 282.1852 MDMin: 173 17:39:11 -1377.879245 254.9606 MDMin: 174 17:39:13 -1241.229069 426.2785 MDMin: 175 17:39:15 -1290.220327 305.3723 MDMin: 176 17:39:17 -1326.654422 255.3942 MDMin: 177 17:39:18 -1489.865974 241.2412 MDMin: 178 17:39:20 -1548.357380 256.0569 MDMin: 179 17:39:22 -1659.884622 259.4080 MDMin: 180 17:39:24 -1711.337216 276.5463 MDMin: 181 17:39:25 -1692.694883 271.9404 MDMin: 182 17:39:27 -1607.990907 297.3964 MDMin: 183 17:39:29 -1496.146010 324.7719 MDMin: 184 17:39:31 -1498.997124 282.4299 MDMin: 185 17:39:33 -1624.988498 290.8742 MDMin: 186 17:39:34 -1579.610737 269.7314 MDMin: 187 17:39:36 -1765.003648 269.1411 MDMin: 188 17:39:38 -1709.535892 266.7060 MDMin: 189 17:39:40 -1785.394639 272.5171 MDMin: 190 17:39:41 -1812.360342 231.3788 MDMin: 191 17:39:43 -1802.506520 255.5003 MDMin: 192 17:39:45 -1793.813696 257.4161 MDMin: 193 17:39:46 -1824.367440 235.4878 MDMin: 194 17:39:48 -1803.679576 221.6855 MDMin: 195 17:39:50 -1751.290227 256.8268 MDMin: 196 17:39:51 -1797.123080 245.9754 MDMin: 197 17:39:53 -1836.246266 256.7399 MDMin: 198 17:39:55 -1770.755368 268.9101 MDMin: 199 17:39:56 -1652.421811 235.2163 MDMin: 200 17:39:58 -1651.225407 201.6678 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2352.539202 Iterations: 21 Function evaluations: 42 Formation Energy: 32.52763503877941 Migration Energy: 17027.48046776373 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 6164.084211143881, 32.49679814583669] [6, 10720.932539805292, 32.52887200189616] [7, 17027.48046776373, 32.52763503877941] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6164.084211143881, 10720.932539805292] Fitting Results: (array([ 16980.33958467, -1352031.92169075]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [10720.932539805292, 17027.48046776373] Fitting Results: (array([ 27753.57773106, -3679051.36131169]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [6164.084211143881, 10720.932539805292, 17027.48046776373] Fitting Results: (array([ 21809.95608604, -2027481.87517634]), array([4501702.23334023]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [32.49679814583669, 32.52887200189616] Fitting Results: (array([32.5729295 , -9.51641883]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [32.52887200189616, 32.52763503877941] Fitting Results: (array([32.52553123, 0.72160727]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [32.49679814583669, 32.52887200189616, 32.52763503877941] Fitting Results: (array([32.55168097, -6.5446885 ]), array([8.71383249e-05]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [27753.57773106312, 5943.621645020899] Vacancy Formation Energy: [32.52553122749422, 0.026149740094126628] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 27753.57773106312 "source-unit" "eV" "source-std-uncert-value" 5943.621645020899 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 1.396163732740211 "source-unit" "angstrom" } "host-b" { "source-value" 1.3961637327402108 "source-unit" "angstrom" } "host-c" { "source-value" 2.29552973916181 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 32.52553122749422 "source-unit" "eV" "source-std-uncert-value" 0.026149740094126628 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 1.396163732740211 "source-unit" "angstrom" } "host-b" { "source-value" 1.3961637327402108 "source-unit" "angstrom" } "host-c" { "source-value" 2.29552973916181 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" -56.67897023387289 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 1.396163732740211 "source-unit" "angstrom" } "reservoir-b" { "source-value" 1.3961637327402108 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.29552973916181 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } ]