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: Ni IMD_EAM_Schopf_AlNiCo_B__MO_128037485276_002 fcc [6.40010797232] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 23:00:33 -938.010886 11.8940 MDMin: 1 23:00:33 -937.281033 12.8957 MDMin: 2 23:00:33 -927.906506 13.0834 MDMin: 3 23:00:34 -910.110935 9.2257 MDMin: 4 23:00:34 -907.725756 8.6201 MDMin: 5 23:00:34 -903.530942 14.3247 MDMin: 6 23:00:34 -899.906012 8.6076 MDMin: 7 23:00:34 -898.367855 9.2554 MDMin: 8 23:00:34 -895.811448 9.7521 MDMin: 9 23:00:34 -895.808397 8.6319 MDMin: 10 23:00:35 -893.880884 7.0479 MDMin: 11 23:00:35 -894.322836 7.0001 MDMin: 12 23:00:35 -891.798688 9.5179 MDMin: 13 23:00:35 -892.563140 9.2107 MDMin: 14 23:00:35 -890.581238 5.2762 MDMin: 15 23:00:35 -890.939321 6.4633 MDMin: 16 23:00:35 -889.167325 9.2660 MDMin: 17 23:00:36 -889.973104 6.2577 MDMin: 18 23:00:36 -888.776237 4.7260 MDMin: 19 23:00:36 -889.370897 6.8729 MDMin: 20 23:00:36 -887.937043 9.0831 MDMin: 21 23:00:37 -888.878247 5.1957 MDMin: 22 23:00:37 -888.126329 3.9987 MDMin: 23 23:00:37 -888.500744 6.8624 MDMin: 24 23:00:37 -887.830770 10.0807 MDMin: 25 23:00:37 -888.221079 8.5407 MDMin: 26 23:00:37 -887.765442 9.3957 MDMin: 27 23:00:37 -888.031348 9.4144 MDMin: 28 23:00:38 -887.627947 9.2448 MDMin: 29 23:00:38 -887.875750 8.9635 MDMin: 30 23:00:38 -887.545514 8.6162 MDMin: 31 23:00:38 -887.710086 7.8462 MDMin: 32 23:00:39 -887.478134 9.4920 MDMin: 33 23:00:39 -887.603715 9.7321 MDMin: 34 23:00:39 -887.378732 7.9700 MDMin: 35 23:00:39 -887.481733 7.0650 MDMin: 36 23:00:39 -887.351226 7.3774 MDMin: 37 23:00:39 -887.396479 9.0289 MDMin: 38 23:00:39 -887.287801 9.7052 MDMin: 39 23:00:39 -887.329805 7.6052 MDMin: 40 23:00:40 -887.260595 8.8523 MDMin: 41 23:00:40 -887.284283 9.5990 MDMin: 42 23:00:40 -887.237906 5.5328 MDMin: 43 23:00:40 -887.243967 6.6248 MDMin: 44 23:00:41 -887.215914 10.7270 MDMin: 45 23:00:41 -887.235403 9.6229 MDMin: 46 23:00:41 -887.218351 7.4519 MDMin: 47 23:00:41 -887.230462 7.9049 MDMin: 48 23:00:41 -887.224455 8.6142 MDMin: 49 23:00:42 -887.230615 8.0690 MDMin: 50 23:00:42 -887.222828 9.5493 MDMin: 51 23:00:42 -887.232725 9.6394 MDMin: 52 23:00:42 -887.236979 5.8641 MDMin: 53 23:00:43 -887.216368 7.1644 MDMin: 54 23:00:43 -887.224701 10.7178 MDMin: 55 23:00:43 -887.230802 7.3816 MDMin: 56 23:00:43 -887.194807 5.5103 MDMin: 57 23:00:43 -887.184029 8.3893 MDMin: 58 23:00:43 -887.174616 13.1585 MDMin: 59 23:00:44 -887.121743 10.1550 MDMin: 60 23:00:44 -886.914499 3.6351 MDMin: 61 23:00:44 -886.629148 5.4412 MDMin: 62 23:00:44 -886.442255 6.8857 MDMin: 63 23:00:44 -886.423927 4.9312 MDMin: 64 23:00:45 -886.307180 4.8788 MDMin: 65 23:00:45 -886.295616 6.4164 MDMin: 66 23:00:45 -886.205635 4.2124 MDMin: 67 23:00:45 -886.213219 3.7396 MDMin: 68 23:00:45 -886.117663 5.4814 MDMin: 69 23:00:45 -886.155131 7.3616 MDMin: 70 23:00:46 -886.063708 3.4021 MDMin: 71 23:00:46 -886.090250 3.5098 MDMin: 72 23:00:46 -885.990112 6.0805 MDMin: 73 23:00:46 -886.042800 8.6473 MDMin: 74 23:00:46 -885.904067 5.3649 MDMin: 75 23:00:47 -885.975503 4.4056 MDMin: 76 23:00:47 -885.890770 6.8903 MDMin: 77 23:00:47 -885.945211 6.1197 MDMin: 78 23:00:47 -885.898366 3.2725 MDMin: 79 23:00:47 -885.895082 3.5922 MDMin: 80 23:00:48 -885.838475 6.1421 MDMin: 81 23:00:48 -885.871963 4.9266 MDMin: 82 23:00:48 -885.822711 3.7255 MDMin: 83 23:00:48 -885.839036 4.9756 MDMin: 84 23:00:48 -885.763935 6.9308 MDMin: 85 23:00:48 -885.809253 6.6586 MDMin: 86 23:00:49 -885.726884 6.0248 MDMin: 87 23:00:49 -885.771058 7.0043 MDMin: 88 23:00:49 -885.663191 8.3262 MDMin: 89 23:00:49 -885.731249 4.9141 MDMin: 90 23:00:50 -885.699465 4.3700 MDMin: 91 23:00:50 -885.698364 5.3900 MDMin: 92 23:00:50 -885.654615 6.8935 MDMin: 93 23:00:50 -885.674263 5.4647 MDMin: 94 23:00:50 -885.631484 5.2990 MDMin: 95 23:00:51 -885.646344 5.6627 MDMin: 96 23:00:51 -885.607962 4.8718 MDMin: 97 23:00:51 -885.622526 3.4316 MDMin: 98 23:00:51 -885.593404 4.3419 MDMin: 99 23:00:51 -885.598644 6.6274 MDMin: 100 23:00:51 -885.533720 8.3506 MDMin: 101 23:00:52 -885.566220 5.9758 MDMin: 102 23:00:52 -885.539861 4.6570 MDMin: 103 23:00:52 -885.547458 6.1771 MDMin: 104 23:00:52 -885.518878 7.0664 MDMin: 105 23:00:52 -885.527068 5.3402 MDMin: 106 23:00:53 -885.517399 5.9768 MDMin: 107 23:00:53 -885.502792 8.0554 MDMin: 108 23:00:53 -885.487661 5.7299 MDMin: 109 23:00:53 -885.490895 3.5318 MDMin: 110 23:00:54 -885.504261 5.1686 MDMin: 111 23:00:54 -885.463814 8.1751 MDMin: 112 23:00:54 -885.473624 3.3059 MDMin: 113 23:00:54 -885.471224 3.4991 MDMin: 114 23:00:54 -885.483070 4.6319 MDMin: 115 23:00:55 -885.437285 7.3884 MDMin: 116 23:00:55 -885.452602 5.3511 MDMin: 117 23:00:55 -885.428686 4.4002 MDMin: 118 23:00:55 -885.450322 5.5479 MDMin: 119 23:00:55 -885.401885 5.8975 MDMin: 120 23:00:56 -885.434614 5.1810 MDMin: 121 23:00:56 -885.385641 5.2604 MDMin: 122 23:00:56 -885.431799 5.8266 MDMin: 123 23:00:56 -885.353920 6.1755 MDMin: 124 23:00:56 -885.424725 5.4637 MDMin: 125 23:00:56 -885.330553 5.9936 MDMin: 126 23:00:56 -885.431533 8.1415 MDMin: 127 23:00:56 -885.251104 8.5333 MDMin: 128 23:00:56 -885.455368 4.6661 MDMin: 129 23:00:57 -885.274887 4.7860 MDMin: 130 23:00:57 -885.436654 6.2588 MDMin: 131 23:00:57 -885.182017 4.7640 MDMin: 132 23:00:57 -884.932261 5.1217 MDMin: 133 23:00:57 -884.961942 6.8860 MDMin: 134 23:00:57 -884.732770 7.1830 MDMin: 135 23:00:57 -884.745139 5.6318 MDMin: 136 23:00:57 -884.380576 6.5732 MDMin: 137 23:00:58 -884.382377 8.0076 MDMin: 138 23:00:58 -884.117844 6.5138 MDMin: 139 23:00:58 -884.263800 6.2380 MDMin: 140 23:00:58 -883.982432 7.7276 MDMin: 141 23:00:58 -884.189613 7.1858 MDMin: 142 23:00:58 -883.908521 6.3685 MDMin: 143 23:00:58 -884.096733 6.5647 MDMin: 144 23:00:59 -883.840611 6.4312 MDMin: 145 23:00:59 -884.017524 6.8705 MDMin: 146 23:00:59 -883.782181 6.2752 MDMin: 147 23:00:59 -883.936813 6.5820 MDMin: 148 23:01:00 -883.681735 8.5529 MDMin: 149 23:01:00 -883.935652 8.6260 MDMin: 150 23:01:00 -883.638507 6.3277 MDMin: 151 23:01:00 -883.862153 6.3931 MDMin: 152 23:01:00 -883.557865 8.1394 MDMin: 153 23:01:00 -883.835125 7.5589 MDMin: 154 23:01:01 -883.540636 6.7745 MDMin: 155 23:01:01 -883.766010 7.4552 MDMin: 156 23:01:01 -883.495671 7.7088 MDMin: 157 23:01:01 -883.693016 5.7896 MDMin: 158 23:01:02 -883.460212 6.8233 MDMin: 159 23:01:02 -883.677776 8.3063 MDMin: 160 23:01:02 -883.414380 8.0378 MDMin: 161 23:01:02 -883.663111 7.9400 MDMin: 162 23:01:02 -883.420373 5.9201 MDMin: 163 23:01:03 -883.575392 6.4225 MDMin: 164 23:01:03 -883.351665 8.4569 MDMin: 165 23:01:03 -883.305711 6.7003 MDMin: 166 23:01:03 -883.091523 4.7026 MDMin: 167 23:01:03 -882.893116 6.6760 MDMin: 168 23:01:03 -882.744554 9.4800 MDMin: 169 23:01:04 -882.671400 7.2546 MDMin: 170 23:01:04 -882.641195 4.7067 MDMin: 171 23:01:04 -882.557680 6.4652 MDMin: 172 23:01:04 -882.574038 10.0202 MDMin: 173 23:01:04 -882.515627 6.8565 MDMin: 174 23:01:04 -882.502806 5.1752 MDMin: 175 23:01:05 -882.421681 7.5288 MDMin: 176 23:01:05 -882.460581 7.7248 MDMin: 177 23:01:05 -882.394638 4.8691 MDMin: 178 23:01:05 -882.359891 6.5118 MDMin: 179 23:01:05 -882.299208 8.6144 MDMin: 180 23:01:06 -882.281942 6.7959 MDMin: 181 23:01:06 -882.150380 6.2935 MDMin: 182 23:01:06 -882.100141 7.0795 MDMin: 183 23:01:06 -882.044350 6.3323 MDMin: 184 23:01:06 -882.058263 5.5818 MDMin: 185 23:01:06 -882.022718 6.6188 MDMin: 186 23:01:07 -882.051115 6.4166 MDMin: 187 23:01:07 -882.016452 5.2148 MDMin: 188 23:01:07 -882.022292 6.9420 MDMin: 189 23:01:07 -882.000932 8.3866 MDMin: 190 23:01:07 -882.000055 7.7862 MDMin: 191 23:01:07 -881.772077 5.7293 MDMin: 192 23:01:08 -881.678047 6.7960 MDMin: 193 23:01:08 -881.685394 7.4985 MDMin: 194 23:01:08 -881.639760 4.4305 MDMin: 195 23:01:08 -881.607748 4.6167 MDMin: 196 23:01:08 -881.551352 7.7152 MDMin: 197 23:01:08 -881.618723 8.8352 MDMin: 198 23:01:09 -881.605424 3.6988 MDMin: 199 23:01:09 -881.502806 4.8361 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 881.335486 Iterations: 21 Function evaluations: 42 Formation Energy: 106.233970232 Migration Energy: 50.6839727858 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 23:01:29 -1819.467747 10.2032 MDMin: 1 23:01:30 -1816.901979 10.0953 MDMin: 2 23:01:30 -1799.281417 9.9038 MDMin: 3 23:01:30 -1772.712219 11.1754 MDMin: 4 23:01:31 -1757.370770 10.8278 MDMin: 5 23:01:31 -1752.485864 6.9025 MDMin: 6 23:01:31 -1746.235172 7.3253 MDMin: 7 23:01:32 -1743.996751 6.9654 MDMin: 8 23:01:32 -1741.034219 5.4361 MDMin: 9 23:01:32 -1738.045751 4.7510 MDMin: 10 23:01:32 -1735.617521 6.4425 MDMin: 11 23:01:33 -1734.963875 4.9639 MDMin: 12 23:01:33 -1734.089941 4.5672 MDMin: 13 23:01:34 -1733.061173 4.0867 MDMin: 14 23:01:34 -1732.041677 5.3222 MDMin: 15 23:01:34 -1731.410149 3.8816 MDMin: 16 23:01:34 -1730.757744 4.0736 MDMin: 17 23:01:35 -1730.073176 8.2287 MDMin: 18 23:01:35 -1729.687462 13.2651 MDMin: 19 23:01:35 -1729.396124 7.0028 MDMin: 20 23:01:35 -1729.106316 5.8162 MDMin: 21 23:01:36 -1728.603125 11.7695 MDMin: 22 23:01:36 -1727.946615 14.6681 MDMin: 23 23:01:36 -1727.568113 5.0900 MDMin: 24 23:01:36 -1727.357813 4.3773 MDMin: 25 23:01:37 -1727.184229 4.3646 MDMin: 26 23:01:37 -1726.896168 4.0464 MDMin: 27 23:01:37 -1726.787369 2.8188 MDMin: 28 23:01:38 -1726.648987 2.5612 MDMin: 29 23:01:38 -1726.423366 3.1823 MDMin: 30 23:01:38 -1726.181487 3.7454 MDMin: 31 23:01:38 -1726.071680 4.1612 MDMin: 32 23:01:39 -1725.978800 3.8376 MDMin: 33 23:01:39 -1725.807687 3.9255 MDMin: 34 23:01:39 -1725.585380 4.3070 MDMin: 35 23:01:39 -1725.500159 3.7334 MDMin: 36 23:01:40 -1725.441720 4.0362 MDMin: 37 23:01:40 -1725.316343 4.3527 MDMin: 38 23:01:40 -1725.156964 3.7104 MDMin: 39 23:01:40 -1725.062872 7.5762 MDMin: 40 23:01:40 -1725.011501 5.4664 MDMin: 41 23:01:41 -1724.979413 5.6126 MDMin: 42 23:01:41 -1724.903290 4.2540 MDMin: 43 23:01:41 -1724.832792 3.0295 MDMin: 44 23:01:41 -1724.784634 3.7530 MDMin: 45 23:01:42 -1724.770649 4.2176 MDMin: 46 23:01:42 -1724.720083 3.5198 MDMin: 47 23:01:42 -1724.660042 4.0268 MDMin: 48 23:01:43 -1724.581917 5.3462 MDMin: 49 23:01:43 -1724.582036 4.1219 MDMin: 50 23:01:43 -1724.545568 5.8268 MDMin: 51 23:01:44 -1724.520959 6.0068 MDMin: 52 23:01:44 -1724.475795 4.0996 MDMin: 53 23:01:44 -1724.470324 6.0126 MDMin: 54 23:01:44 -1724.434374 4.3993 MDMin: 55 23:01:44 -1724.416616 3.4906 MDMin: 56 23:01:45 -1724.379575 3.6636 MDMin: 57 23:01:45 -1724.376477 3.9121 MDMin: 58 23:01:45 -1724.342583 2.4910 MDMin: 59 23:01:45 -1724.315145 4.4872 MDMin: 60 23:01:46 -1724.258535 4.2677 MDMin: 61 23:01:46 -1724.236973 3.7248 MDMin: 62 23:01:46 -1724.013638 3.5176 MDMin: 63 23:01:47 -1723.900322 3.3993 MDMin: 64 23:01:47 -1723.914106 4.0113 MDMin: 65 23:01:47 -1723.891579 4.1172 MDMin: 66 23:01:48 -1723.892242 5.8143 MDMin: 67 23:01:48 -1723.887746 3.9079 MDMin: 68 23:01:48 -1723.895038 5.6083 MDMin: 69 23:01:49 -1723.895782 5.4241 MDMin: 70 23:01:49 -1723.903129 3.4917 MDMin: 71 23:01:49 -1723.903882 2.0072 MDMin: 72 23:01:49 -1723.908838 2.1346 MDMin: 73 23:01:50 -1723.912542 3.4766 MDMin: 74 23:01:50 -1723.917884 3.9303 MDMin: 75 23:01:50 -1723.915691 5.8055 MDMin: 76 23:01:51 -1723.915826 4.5804 MDMin: 77 23:01:51 -1723.911773 3.5984 MDMin: 78 23:01:51 -1723.909346 3.7827 MDMin: 79 23:01:51 -1723.902653 4.1794 MDMin: 80 23:01:52 -1723.899108 3.7292 MDMin: 81 23:01:52 -1723.892586 2.1852 MDMin: 82 23:01:52 -1723.883133 2.1843 MDMin: 83 23:01:53 -1723.855446 3.5618 MDMin: 84 23:01:53 -1723.842912 4.0979 MDMin: 85 23:01:53 -1723.830671 3.5078 MDMin: 86 23:01:54 -1723.815476 3.2263 MDMin: 87 23:01:54 -1723.805624 3.8924 MDMin: 88 23:01:54 -1723.783460 2.9374 MDMin: 89 23:01:55 -1723.765980 3.4658 MDMin: 90 23:01:55 -1723.744806 3.1728 MDMin: 91 23:01:55 -1723.733824 3.5090 MDMin: 92 23:01:55 -1723.709708 3.2341 MDMin: 93 23:01:56 -1723.684124 3.7951 MDMin: 94 23:01:56 -1723.647997 3.5207 MDMin: 95 23:01:56 -1723.610513 3.4607 MDMin: 96 23:01:57 -1723.522032 4.4850 MDMin: 97 23:01:57 -1723.362107 4.4973 MDMin: 98 23:01:57 -1723.249531 3.2214 MDMin: 99 23:01:58 -1723.209837 3.3450 MDMin: 100 23:01:58 -1723.155650 3.9328 MDMin: 101 23:01:58 -1723.107176 5.8511 MDMin: 102 23:01:59 -1723.065514 6.9087 MDMin: 103 23:01:59 -1723.043064 3.5177 MDMin: 104 23:01:59 -1723.014678 3.9184 MDMin: 105 23:01:59 -1722.967916 3.3273 MDMin: 106 23:02:00 -1722.917194 4.0564 MDMin: 107 23:02:00 -1722.897146 5.6535 MDMin: 108 23:02:00 -1722.875371 4.9069 MDMin: 109 23:02:01 -1722.851922 3.7223 MDMin: 110 23:02:01 -1722.827672 4.2503 MDMin: 111 23:02:01 -1722.811890 4.4253 MDMin: 112 23:02:02 -1722.791272 3.9101 MDMin: 113 23:02:02 -1722.775234 3.9648 MDMin: 114 23:02:02 -1722.757241 4.3570 MDMin: 115 23:02:03 -1722.743664 3.4891 MDMin: 116 23:02:03 -1722.725888 3.1472 MDMin: 117 23:02:03 -1722.709646 3.6325 MDMin: 118 23:02:03 -1722.688111 3.2978 MDMin: 119 23:02:04 -1722.629821 4.1951 MDMin: 120 23:02:04 -1722.623733 4.1455 MDMin: 121 23:02:04 -1722.610952 5.2135 MDMin: 122 23:02:05 -1722.614917 3.7853 MDMin: 123 23:02:05 -1722.613329 4.0855 MDMin: 124 23:02:05 -1722.612895 4.1404 MDMin: 125 23:02:06 -1722.578940 3.5170 MDMin: 126 23:02:06 -1722.576496 3.1586 MDMin: 127 23:02:06 -1722.568312 1.9414 MDMin: 128 23:02:06 -1722.562549 2.4497 MDMin: 129 23:02:07 -1722.552385 3.7205 MDMin: 130 23:02:07 -1722.542160 3.5318 MDMin: 131 23:02:07 -1722.532375 3.7125 MDMin: 132 23:02:08 -1722.510138 3.5183 MDMin: 133 23:02:08 -1722.197022 3.6103 MDMin: 134 23:02:08 -1721.922753 3.3458 MDMin: 135 23:02:09 -1721.715861 3.6415 MDMin: 136 23:02:09 -1721.612909 3.7271 MDMin: 137 23:02:10 -1721.473734 3.0217 MDMin: 138 23:02:10 -1721.319077 3.5540 MDMin: 139 23:02:10 -1721.237963 3.0318 MDMin: 140 23:02:10 -1721.183082 3.5306 MDMin: 141 23:02:11 -1721.104763 2.6518 MDMin: 142 23:02:11 -1720.986817 2.1516 MDMin: 143 23:02:11 -1720.849093 2.6321 MDMin: 144 23:02:12 -1720.648807 3.2891 MDMin: 145 23:02:12 -1720.399042 3.6494 MDMin: 146 23:02:12 -1720.277946 3.3121 MDMin: 147 23:02:13 -1720.263196 4.2408 MDMin: 148 23:02:13 -1720.232498 4.0425 MDMin: 149 23:02:13 -1720.194240 3.2943 MDMin: 150 23:02:14 -1720.168747 2.4712 MDMin: 151 23:02:14 -1720.151277 2.8045 MDMin: 152 23:02:14 -1720.122172 3.7370 MDMin: 153 23:02:15 -1720.090723 5.1789 MDMin: 154 23:02:15 -1720.071669 4.7040 MDMin: 155 23:02:15 -1720.060761 4.0151 MDMin: 156 23:02:15 -1720.049412 3.2390 MDMin: 157 23:02:16 -1720.036058 3.8532 MDMin: 158 23:02:16 -1720.024330 3.2633 MDMin: 159 23:02:16 -1720.014555 3.8584 MDMin: 160 23:02:17 -1720.004117 5.2984 MDMin: 161 23:02:17 -1719.991858 5.5118 MDMin: 162 23:02:17 -1719.979661 3.5773 MDMin: 163 23:02:17 -1719.970810 3.2126 MDMin: 164 23:02:18 -1719.960519 3.2770 MDMin: 165 23:02:18 -1719.946156 4.2966 MDMin: 166 23:02:18 -1719.931422 3.4484 MDMin: 167 23:02:19 -1719.918370 3.5643 MDMin: 168 23:02:19 -1719.897633 3.6633 MDMin: 169 23:02:19 -1719.859730 3.9340 MDMin: 170 23:02:20 -1719.805692 3.7577 MDMin: 171 23:02:20 -1719.704880 3.8097 MDMin: 172 23:02:20 -1719.531941 3.6669 MDMin: 173 23:02:20 -1719.364685 3.5879 MDMin: 174 23:02:21 -1719.251007 4.2264 MDMin: 175 23:02:21 -1719.113506 3.8458 MDMin: 176 23:02:22 -1718.934349 3.7870 MDMin: 177 23:02:22 -1718.883015 3.4752 MDMin: 178 23:02:22 -1718.872182 3.3452 MDMin: 179 23:02:22 -1718.872114 4.0873 MDMin: 180 23:02:23 -1718.807142 3.9614 MDMin: 181 23:02:23 -1718.781297 4.0437 MDMin: 182 23:02:23 -1718.754706 3.7499 MDMin: 183 23:02:24 -1718.729723 4.3741 MDMin: 184 23:02:24 -1718.709757 4.1460 MDMin: 185 23:02:24 -1718.694598 3.7102 MDMin: 186 23:02:25 -1718.684242 4.5518 MDMin: 187 23:02:25 -1718.671784 5.0103 MDMin: 188 23:02:25 -1718.657975 3.8462 MDMin: 189 23:02:26 -1718.646794 4.1523 MDMin: 190 23:02:26 -1718.637343 4.3960 MDMin: 191 23:02:26 -1718.629291 3.7428 MDMin: 192 23:02:26 -1718.620160 3.2023 MDMin: 193 23:02:27 -1718.610516 3.8170 MDMin: 194 23:02:27 -1718.602339 3.6859 MDMin: 195 23:02:27 -1718.596167 3.8807 MDMin: 196 23:02:28 -1718.590399 4.9681 MDMin: 197 23:02:28 -1718.584966 4.1925 MDMin: 198 23:02:28 -1718.579110 3.5866 MDMin: 199 23:02:29 -1718.573737 4.1826 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1718.239205 Iterations: 19 Function evaluations: 38 Formation Energy: 226.950429844 Migration Energy: 86.5298194627 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 23:03:00 -3132.515081 13.9126 MDMin: 1 23:03:00 -3127.781894 12.0142 MDMin: 2 23:03:01 -3113.779753 9.6917 MDMin: 3 23:03:02 -3097.383953 10.4229 MDMin: 4 23:03:02 -3088.160838 10.1656 MDMin: 5 23:03:03 -3078.809679 9.7030 MDMin: 6 23:03:03 -3070.528148 11.9270 MDMin: 7 23:03:04 -3064.443600 15.4927 MDMin: 8 23:03:05 -3062.436277 11.8838 MDMin: 9 23:03:05 -3056.910343 9.9323 MDMin: 10 23:03:05 -3055.273562 10.3327 MDMin: 11 23:03:06 -3052.303455 8.2626 MDMin: 12 23:03:07 -3051.825717 8.5388 MDMin: 13 23:03:07 -3048.949387 9.2175 MDMin: 14 23:03:08 -3046.016837 6.4042 MDMin: 15 23:03:08 -3043.211865 7.8112 MDMin: 16 23:03:09 -3041.137062 8.0729 MDMin: 17 23:03:09 -3039.558294 7.2966 MDMin: 18 23:03:09 -3038.509920 5.3222 MDMin: 19 23:03:10 -3036.789543 6.8695 MDMin: 20 23:03:11 -3035.318293 7.4721 MDMin: 21 23:03:11 -3033.606826 6.1707 MDMin: 22 23:03:12 -3032.101359 6.5336 MDMin: 23 23:03:12 -3030.755453 6.2967 MDMin: 24 23:03:13 -3029.996838 6.0384 MDMin: 25 23:03:13 -3028.576620 7.0906 MDMin: 26 23:03:14 -3027.483090 7.0995 MDMin: 27 23:03:15 -3026.624998 6.8872 MDMin: 28 23:03:15 -3026.157155 6.9438 MDMin: 29 23:03:16 -3025.509479 7.4741 MDMin: 30 23:03:16 -3025.044246 6.9582 MDMin: 31 23:03:17 -3024.432325 5.9081 MDMin: 32 23:03:17 -3023.826016 6.7509 MDMin: 33 23:03:18 -3023.297083 6.0949 MDMin: 34 23:03:19 -3023.133686 7.0532 MDMin: 35 23:03:19 -3022.734390 5.4770 MDMin: 36 23:03:19 -3022.488373 6.4764 MDMin: 37 23:03:20 -3021.881301 6.9680 MDMin: 38 23:03:21 -3021.477848 6.2703 MDMin: 39 23:03:21 -3020.633647 5.7408 MDMin: 40 23:03:22 -3020.154983 6.9921 MDMin: 41 23:03:22 -3019.595828 6.9155 MDMin: 42 23:03:22 -3019.378541 6.1006 MDMin: 43 23:03:23 -3018.784849 6.3034 MDMin: 44 23:03:24 -3018.612204 6.1914 MDMin: 45 23:03:24 -3018.227607 5.6653 MDMin: 46 23:03:25 -3018.064941 6.0697 MDMin: 47 23:03:25 -3017.501154 7.2418 MDMin: 48 23:03:26 -3017.202984 6.6283 MDMin: 49 23:03:27 -3016.731996 5.6019 MDMin: 50 23:03:27 -3016.617447 5.7621 MDMin: 51 23:03:27 -3016.291772 7.0305 MDMin: 52 23:03:28 -3016.263399 6.6809 MDMin: 53 23:03:28 -3016.017346 5.0205 MDMin: 54 23:03:29 -3015.959119 5.1641 MDMin: 55 23:03:29 -3015.682879 7.4100 MDMin: 56 23:03:30 -3015.648031 6.1080 MDMin: 57 23:03:30 -3015.478138 4.0436 MDMin: 58 23:03:31 -3015.396782 5.4040 MDMin: 59 23:03:31 -3015.214660 7.7623 MDMin: 60 23:03:31 -3015.197231 4.8099 MDMin: 61 23:03:32 -3015.086804 5.4088 MDMin: 62 23:03:32 -3015.014519 6.7669 MDMin: 63 23:03:33 -3014.886865 7.8923 MDMin: 64 23:03:33 -3014.859128 4.7951 MDMin: 65 23:03:34 -3014.767218 5.3283 MDMin: 66 23:03:34 -3014.707888 6.5945 MDMin: 67 23:03:35 -3014.629716 4.5369 MDMin: 68 23:03:35 -3014.584778 4.1132 MDMin: 69 23:03:35 -3014.501471 5.1882 MDMin: 70 23:03:36 -3014.440568 5.5764 MDMin: 71 23:03:36 -3014.367598 4.0164 MDMin: 72 23:03:37 -3014.294032 3.8973 MDMin: 73 23:03:37 -3014.169666 5.8575 MDMin: 74 23:03:38 -3014.022484 6.3347 MDMin: 75 23:03:38 -3013.822322 4.8515 MDMin: 76 23:03:39 -3013.579479 4.2075 MDMin: 77 23:03:39 -3013.283585 5.8462 MDMin: 78 23:03:40 -3013.096107 6.1458 MDMin: 79 23:03:40 -3012.994049 4.3906 MDMin: 80 23:03:40 -3012.897299 6.0536 MDMin: 81 23:03:41 -3012.419600 7.6572 MDMin: 82 23:03:41 -3012.186000 6.2270 MDMin: 83 23:03:42 -3011.616818 5.6413 MDMin: 84 23:03:42 -3011.496533 7.0737 MDMin: 85 23:03:43 -3011.088050 7.2184 MDMin: 86 23:03:43 -3011.260618 4.6950 MDMin: 87 23:03:44 -3010.881065 5.6121 MDMin: 88 23:03:44 -3011.020104 7.4838 MDMin: 89 23:03:45 -3010.820376 5.3106 MDMin: 90 23:03:45 -3010.896143 5.8253 MDMin: 91 23:03:46 -3010.618674 6.8978 MDMin: 92 23:03:46 -3010.798951 7.3879 MDMin: 93 23:03:46 -3010.725016 4.5145 MDMin: 94 23:03:47 -3010.660843 4.6652 MDMin: 95 23:03:47 -3010.440944 7.5228 MDMin: 96 23:03:48 -3010.544446 7.6809 MDMin: 97 23:03:48 -3010.426350 4.1492 MDMin: 98 23:03:49 -3010.442401 4.0331 MDMin: 99 23:03:49 -3009.722321 5.0013 MDMin: 100 23:03:49 -3009.527312 8.3788 MDMin: 101 23:03:50 -3009.080177 5.2116 MDMin: 102 23:03:50 -3008.942416 3.7858 MDMin: 103 23:03:51 -3008.579610 6.1031 MDMin: 104 23:03:51 -3008.369718 8.0226 MDMin: 105 23:03:52 -3008.200455 3.8246 MDMin: 106 23:03:52 -3008.059584 4.2848 MDMin: 107 23:03:53 -3007.870981 7.6754 MDMin: 108 23:03:53 -3007.790031 6.5058 MDMin: 109 23:03:54 -3007.720630 2.0767 MDMin: 110 23:03:54 -3007.605110 4.0020 MDMin: 111 23:03:54 -3007.455655 9.0515 MDMin: 112 23:03:55 -3007.375814 9.0741 MDMin: 113 23:03:55 -3007.288255 3.5552 MDMin: 114 23:03:56 -3007.153689 5.6611 MDMin: 115 23:03:56 -3006.869203 9.1916 MDMin: 116 23:03:57 -3006.484110 10.2177 MDMin: 117 23:03:58 -3006.078502 6.6235 MDMin: 118 23:03:58 -3005.834413 6.9626 MDMin: 119 23:03:59 -3005.741168 8.9992 MDMin: 120 23:03:59 -3005.754889 5.9498 MDMin: 121 23:04:00 -3005.711862 5.3261 MDMin: 122 23:04:00 -3005.686801 8.0727 MDMin: 123 23:04:01 -3005.629826 8.5529 MDMin: 124 23:04:01 -3005.622615 3.4256 MDMin: 125 23:04:01 -3005.578118 5.0785 MDMin: 126 23:04:02 -3005.546740 9.3499 MDMin: 127 23:04:02 -3005.491696 6.4467 MDMin: 128 23:04:03 -3005.467144 2.4198 MDMin: 129 23:04:03 -3005.364908 3.4526 MDMin: 130 23:04:04 -3005.148622 8.5726 MDMin: 131 23:04:04 -3004.798366 9.4960 MDMin: 132 23:04:04 -3004.482691 6.1487 MDMin: 133 23:04:05 -3004.220812 6.7744 MDMin: 134 23:04:06 -3004.077295 6.2975 MDMin: 135 23:04:06 -3003.950614 5.4239 MDMin: 136 23:04:06 -3003.861483 6.9648 MDMin: 137 23:04:07 -3003.788276 7.9915 MDMin: 138 23:04:07 -3003.765052 6.8347 MDMin: 139 23:04:08 -3003.721463 6.6622 MDMin: 140 23:04:08 -3003.706520 7.6392 MDMin: 141 23:04:09 -3003.673669 6.5954 MDMin: 142 23:04:09 -3003.670034 5.5999 MDMin: 143 23:04:09 -3003.646306 7.2051 MDMin: 144 23:04:10 -3003.650231 8.7412 MDMin: 145 23:04:10 -3003.627952 5.9528 MDMin: 146 23:04:11 -3003.624453 6.3717 MDMin: 147 23:04:11 -3003.590472 8.9325 MDMin: 148 23:04:12 -3003.582986 9.1835 MDMin: 149 23:04:12 -3003.550016 4.5746 MDMin: 150 23:04:13 -3003.534528 5.1280 MDMin: 151 23:04:13 -3003.494667 7.6696 MDMin: 152 23:04:14 -3003.483191 8.4307 MDMin: 153 23:04:14 -3003.447258 7.2934 MDMin: 154 23:04:15 -3003.438266 6.6322 MDMin: 155 23:04:15 -3003.405525 6.7280 MDMin: 156 23:04:15 -3003.396251 6.9656 MDMin: 157 23:04:16 -3003.365489 6.8443 MDMin: 158 23:04:16 -3003.357892 7.0793 MDMin: 159 23:04:17 -3003.330170 6.6094 MDMin: 160 23:04:17 -3003.323738 6.5195 MDMin: 161 23:04:18 -3003.298236 6.5510 MDMin: 162 23:04:18 -3003.292247 6.6367 MDMin: 163 23:04:18 -3003.267128 7.2872 MDMin: 164 23:04:19 -3003.263033 7.5949 MDMin: 165 23:04:19 -3003.241822 5.8500 MDMin: 166 23:04:20 -3003.237018 5.7823 MDMin: 167 23:04:20 -3003.216710 7.1278 MDMin: 168 23:04:20 -3003.213548 8.2190 MDMin: 169 23:04:21 -3003.194984 8.7479 MDMin: 170 23:04:21 -3003.197261 9.4272 MDMin: 171 23:04:22 -3003.182345 9.2896 MDMin: 172 23:04:22 -3003.183195 7.3902 MDMin: 173 23:04:23 -3002.721130 7.8924 MDMin: 174 23:04:23 -3001.737774 8.5263 MDMin: 175 23:04:23 -3002.161775 11.8837 MDMin: 176 23:04:24 -3001.929023 6.8343 MDMin: 177 23:04:24 -3002.013322 4.1128 MDMin: 178 23:04:25 -3002.140411 6.6290 MDMin: 179 23:04:25 -3002.344939 9.0405 MDMin: 180 23:04:26 -3002.337409 6.5234 MDMin: 181 23:04:26 -3002.437194 4.5638 MDMin: 182 23:04:26 -3002.456883 6.0285 MDMin: 183 23:04:27 -3002.532576 6.7249 MDMin: 184 23:04:27 -3002.528902 2.8924 MDMin: 185 23:04:27 -3002.563255 3.5238 MDMin: 186 23:04:28 -3002.567927 6.4087 MDMin: 187 23:04:28 -3002.585966 8.4249 MDMin: 188 23:04:29 -3002.558282 6.3871 MDMin: 189 23:04:29 -3002.558049 3.3958 MDMin: 190 23:04:29 -3002.526127 4.9098 MDMin: 191 23:04:30 -3002.170332 7.1657 MDMin: 192 23:04:30 -3000.624541 6.5744 MDMin: 193 23:04:31 -3000.046185 5.9583 MDMin: 194 23:04:31 -2999.554045 5.0941 MDMin: 195 23:04:32 -2999.305400 5.2686 MDMin: 196 23:04:32 -2999.023009 6.7663 MDMin: 197 23:04:33 -2998.787158 7.5818 MDMin: 198 23:04:33 -2998.604516 5.0131 MDMin: 199 23:04:33 -2998.426776 4.1861 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2996.722576 Iterations: 21 Function evaluations: 42 Formation Energy: 398.464444431 Migration Energy: 118.58830944 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 50.683972785780156, 106.23397023248788] [5, 86.52981946274144, 226.95042984376914] [6, 118.5883094395972, 398.464444430575] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [50.683972785780156, 86.52981946274144] Fitting Results: (array([ 124.13857663, -4701.09464616]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [86.52981946274144, 118.5883094395972] Fitting Results: (array([ 162.62469677, -9511.85966346]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [50.683972785780156, 86.52981946274144, 118.5883094395972] Fitting Results: (array([ 141.06519619, -5924.46225932]), array([80.27871699]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [106.23397023248788, 226.95042984376914] Fitting Results: (array([ 353.60376452, -15831.66683427]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [226.95042984376914, 398.464444430575] Fitting Results: (array([ 634.06061831, -50888.77355872]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [106.23397023248788, 226.95042984376914, 398.464444430575] Fitting Results: (array([ 476.95177805, -24746.61670681]), array([4263.08778881]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [162.62469677044302, 29.708583153083545] Vacancy Formation Energy: [634.0606183135499, 157.77244600537657] FIRE Uncertainty: 14.4553460331 [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" 162.62469677044302 "source-unit" "eV" "source-std-uncert-value" 29.708583153083545 } "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" [ "fcc" ] } "host-a" { "source-value" 6.40010797232 "source-unit" "angstrom" } "host-b" { "source-value" 6.40010797232 "source-unit" "angstrom" } "host-c" { "source-value" 6.40010797232 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } } { "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" 634.0606183135499 "source-unit" "eV" "source-std-uncert-value" 157.77244600537657 } "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" [ "fcc" ] } "host-a" { "source-value" 6.40010797232 "source-unit" "angstrom" } "host-b" { "source-value" 6.40010797232 "source-unit" "angstrom" } "host-c" { "source-value" 6.40010797232 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -16.28632829385782 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 6.40010797232 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.40010797232 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.40010797232 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } ]