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: Cr Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 bcc [2.878051549196243] 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 16:31:17 -950.958873 1.1909 MDMin: 1 16:31:18 -951.145658 0.8874 MDMin: 2 16:31:18 -951.466519 0.4649 MDMin: 3 16:31:20 -951.632014 0.1879 MDMin: 4 16:31:21 -951.647270 0.1272 MDMin: 5 16:31:23 -951.658985 0.0838 MDMin: 6 16:31:24 -951.664170 0.1860 MDMin: 7 16:31:26 -951.665224 0.0569 MDMin: 8 16:31:27 -951.665929 0.0395 MDMin: 9 16:31:29 -951.666478 0.0416 MDMin: 10 16:31:31 -951.666796 0.0327 MDMin: 11 16:31:32 -951.666980 0.0244 MDMin: 12 16:31:35 -951.667188 0.0209 MDMin: 13 16:31:36 -951.667362 0.0177 MDMin: 14 16:31:38 -951.667448 0.0154 MDMin: 15 16:31:39 -951.667504 0.0141 MDMin: 16 16:31:40 -951.667581 0.0122 MDMin: 17 16:31:41 -951.667650 0.0146 MDMin: 18 16:31:44 -951.667676 0.0086 MDMin: 19 16:31:46 -951.667694 0.0080 MDMin: 20 16:31:49 -951.667722 0.0070 MDMin: 21 16:31:52 -951.667753 0.0085 MDMin: 22 16:31:54 -951.667764 0.0083 MDMin: 23 16:31:57 -951.667768 0.0043 MDMin: 24 16:31:57 -951.667777 0.0040 MDMin: 25 16:31:58 -951.667786 0.0062 MDMin: 26 16:31:59 -951.667789 0.0031 MDMin: 27 16:32:00 -951.667792 0.0029 MDMin: 28 16:32:02 -951.667796 0.0026 MDMin: 29 16:32:05 -951.667799 0.0036 MDMin: 30 16:32:07 -951.667801 0.0021 MDMin: 31 16:32:10 -951.667802 0.0020 MDMin: 32 16:32:12 -951.667804 0.0018 MDMin: 33 16:32:14 -951.667806 0.0025 MDMin: 34 16:32:16 -951.667806 0.0014 MDMin: 35 16:32:17 -951.667806 0.0014 MDMin: 36 16:32:19 -951.667807 0.0014 MDMin: 37 16:32:20 -951.667808 0.0012 MDMin: 38 16:32:21 -951.667808 0.0012 MDMin: 39 16:32:25 -951.667808 0.0011 MDMin: 40 16:32:29 -951.667808 0.0011 MDMin: 41 16:32:32 -951.667808 0.0010 MDMin: 42 16:32:35 -951.667808 0.0010 MDMin: 43 16:32:39 -951.667808 0.0010 Optimization terminated successfully. Current function value: 951.666814 Iterations: 15 Function evaluations: 30 Formation Energy: 2.5638231073569386 Migration Energy: 1.0042929224836143 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:32:57 -1649.169191 1.1914 MDMin: 1 16:33:00 -1649.356057 0.8876 MDMin: 2 16:33:04 -1649.677513 0.4656 MDMin: 3 16:33:08 -1649.846647 0.1862 MDMin: 4 16:33:10 -1649.863739 0.1223 MDMin: 5 16:33:11 -1649.874054 0.1192 MDMin: 6 16:33:14 -1649.879554 0.1806 MDMin: 7 16:33:16 -1649.881133 0.0663 MDMin: 8 16:33:18 -1649.882177 0.0446 MDMin: 9 16:33:21 -1649.883077 0.0575 MDMin: 10 16:33:24 -1649.883529 0.0408 MDMin: 11 16:33:26 -1649.883769 0.0288 MDMin: 12 16:33:30 -1649.884106 0.0245 MDMin: 13 16:33:33 -1649.884425 0.0202 MDMin: 14 16:33:36 -1649.884554 0.0174 MDMin: 15 16:33:40 -1649.884623 0.0163 MDMin: 16 16:33:43 -1649.884758 0.0137 MDMin: 17 16:33:45 -1649.884912 0.0154 MDMin: 18 16:33:48 -1649.884982 0.0242 MDMin: 19 16:33:51 -1649.884998 0.0082 MDMin: 20 16:33:54 -1649.885049 0.0120 MDMin: 21 16:33:55 -1649.885076 0.0111 MDMin: 22 16:33:57 -1649.885087 0.0058 MDMin: 23 16:33:58 -1649.885111 0.0049 MDMin: 24 16:33:59 -1649.885142 0.0039 MDMin: 25 16:34:00 -1649.885162 0.0093 MDMin: 26 16:34:00 -1649.885166 0.0029 MDMin: 27 16:34:01 -1649.885177 0.0037 MDMin: 28 16:34:02 -1649.885183 0.0040 MDMin: 29 16:34:02 -1649.885186 0.0023 MDMin: 30 16:34:03 -1649.885191 0.0021 MDMin: 31 16:34:05 -1649.885200 0.0020 MDMin: 32 16:34:07 -1649.885207 0.0040 MDMin: 33 16:34:09 -1649.885209 0.0019 MDMin: 34 16:34:12 -1649.885209 0.0017 MDMin: 35 16:34:15 -1649.885212 0.0016 MDMin: 36 16:34:18 -1649.885214 0.0016 MDMin: 37 16:34:20 -1649.885215 0.0015 MDMin: 38 16:34:22 -1649.885216 0.0015 MDMin: 39 16:34:23 -1649.885217 0.0014 MDMin: 40 16:34:23 -1649.885218 0.0013 MDMin: 41 16:34:24 -1649.885220 0.0023 MDMin: 42 16:34:25 -1649.885220 0.0014 MDMin: 43 16:34:26 -1649.885221 0.0013 MDMin: 44 16:34:28 -1649.885221 0.0013 MDMin: 45 16:34:30 -1649.885222 0.0012 MDMin: 46 16:34:33 -1649.885222 0.0012 MDMin: 47 16:34:35 -1649.885222 0.0012 MDMin: 48 16:34:37 -1649.885222 0.0012 MDMin: 49 16:34:40 -1649.885223 0.0012 MDMin: 50 16:34:42 -1649.885223 0.0012 MDMin: 51 16:34:45 -1649.885223 0.0014 MDMin: 52 16:34:47 -1649.885223 0.0012 MDMin: 53 16:34:49 -1649.885223 0.0012 MDMin: 54 16:34:51 -1649.885223 0.0012 MDMin: 55 16:34:53 -1649.885223 0.0012 MDMin: 56 16:34:56 -1649.885223 0.0012 MDMin: 57 16:34:58 -1649.885223 0.0012 MDMin: 58 16:35:00 -1649.885223 0.0012 MDMin: 59 16:35:02 -1649.885224 0.0012 MDMin: 60 16:35:04 -1649.885223 0.0012 MDMin: 61 16:35:06 -1649.885223 0.0012 MDMin: 62 16:35:07 -1649.885223 0.0012 MDMin: 63 16:35:09 -1649.885223 0.0012 MDMin: 64 16:35:09 -1649.885223 0.0012 MDMin: 65 16:35:10 -1649.885223 0.0012 MDMin: 66 16:35:11 -1649.885223 0.0012 MDMin: 67 16:35:12 -1649.885223 0.0012 MDMin: 68 16:35:12 -1649.885223 0.0012 MDMin: 69 16:35:13 -1649.885223 0.0012 MDMin: 70 16:35:13 -1649.885223 0.0012 MDMin: 71 16:35:14 -1649.885223 0.0012 MDMin: 72 16:35:15 -1649.885223 0.0012 MDMin: 73 16:35:15 -1649.885223 0.0012 MDMin: 74 16:35:16 -1649.885223 0.0012 MDMin: 75 16:35:16 -1649.885223 0.0012 MDMin: 76 16:35:17 -1649.885223 0.0012 MDMin: 77 16:35:18 -1649.885223 0.0012 MDMin: 78 16:35:18 -1649.885223 0.0012 MDMin: 79 16:35:19 -1649.885223 0.0012 MDMin: 80 16:35:20 -1649.885223 0.0012 MDMin: 81 16:35:21 -1649.885223 0.0012 MDMin: 82 16:35:22 -1649.885223 0.0012 MDMin: 83 16:35:23 -1649.885223 0.0012 MDMin: 84 16:35:23 -1649.885223 0.0012 MDMin: 85 16:35:24 -1649.885223 0.0012 MDMin: 86 16:35:24 -1649.885223 0.0012 MDMin: 87 16:35:25 -1649.885223 0.0012 MDMin: 88 16:35:26 -1649.885222 0.0012 MDMin: 89 16:35:28 -1649.885222 0.0012 MDMin: 90 16:35:29 -1649.885222 0.0012 MDMin: 91 16:35:31 -1649.885222 0.0012 MDMin: 92 16:35:33 -1649.885222 0.0012 MDMin: 93 16:35:35 -1649.885222 0.0012 MDMin: 94 16:35:37 -1649.885222 0.0012 MDMin: 95 16:35:38 -1649.885222 0.0012 MDMin: 96 16:35:39 -1649.885222 0.0012 MDMin: 97 16:35:41 -1649.885222 0.0012 MDMin: 98 16:35:43 -1649.885222 0.0012 MDMin: 99 16:35:46 -1649.885222 0.0012 MDMin: 100 16:35:48 -1649.885222 0.0012 MDMin: 101 16:35:49 -1649.885222 0.0012 MDMin: 102 16:35:51 -1649.885222 0.0012 MDMin: 103 16:35:53 -1649.885222 0.0012 MDMin: 104 16:35:55 -1649.885222 0.0012 MDMin: 105 16:35:57 -1649.885222 0.0012 MDMin: 106 16:35:59 -1649.885222 0.0012 MDMin: 107 16:36:02 -1649.885222 0.0012 MDMin: 108 16:36:04 -1649.885221 0.0012 MDMin: 109 16:36:07 -1649.885221 0.0012 MDMin: 110 16:36:08 -1649.885221 0.0012 MDMin: 111 16:36:09 -1649.885221 0.0012 MDMin: 112 16:36:10 -1649.885221 0.0012 MDMin: 113 16:36:11 -1649.885221 0.0012 MDMin: 114 16:36:12 -1649.885221 0.0012 MDMin: 115 16:36:14 -1649.885221 0.0012 MDMin: 116 16:36:16 -1649.885221 0.0012 MDMin: 117 16:36:18 -1649.885221 0.0012 MDMin: 118 16:36:20 -1649.885221 0.0012 MDMin: 119 16:36:22 -1649.885221 0.0012 MDMin: 120 16:36:24 -1649.885221 0.0012 MDMin: 121 16:36:26 -1649.885221 0.0012 MDMin: 122 16:36:28 -1649.885221 0.0012 MDMin: 123 16:36:29 -1649.885221 0.0012 MDMin: 124 16:36:30 -1649.885221 0.0012 MDMin: 125 16:36:32 -1649.885221 0.0012 MDMin: 126 16:36:33 -1649.885221 0.0012 MDMin: 127 16:36:34 -1649.885221 0.0012 MDMin: 128 16:36:35 -1649.885221 0.0012 MDMin: 129 16:36:37 -1649.885221 0.0012 MDMin: 130 16:36:39 -1649.885220 0.0012 MDMin: 131 16:36:40 -1649.885220 0.0012 MDMin: 132 16:36:42 -1649.885220 0.0012 MDMin: 133 16:36:43 -1649.885220 0.0012 MDMin: 134 16:36:44 -1649.885220 0.0012 MDMin: 135 16:36:46 -1649.885220 0.0012 MDMin: 136 16:36:47 -1649.885220 0.0012 MDMin: 137 16:36:48 -1649.885220 0.0012 MDMin: 138 16:36:49 -1649.885220 0.0012 MDMin: 139 16:36:50 -1649.885220 0.0012 MDMin: 140 16:36:51 -1649.885220 0.0012 MDMin: 141 16:36:53 -1649.885220 0.0011 MDMin: 142 16:36:54 -1649.885220 0.0012 MDMin: 143 16:36:56 -1649.885220 0.0011 MDMin: 144 16:36:58 -1649.885220 0.0012 MDMin: 145 16:36:59 -1649.885220 0.0011 MDMin: 146 16:37:00 -1649.885220 0.0011 MDMin: 147 16:37:01 -1649.885220 0.0011 MDMin: 148 16:37:02 -1649.885220 0.0011 MDMin: 149 16:37:04 -1649.885220 0.0011 MDMin: 150 16:37:05 -1649.885220 0.0011 MDMin: 151 16:37:06 -1649.885220 0.0011 MDMin: 152 16:37:07 -1649.885220 0.0011 MDMin: 153 16:37:08 -1649.885220 0.0011 MDMin: 154 16:37:09 -1649.885220 0.0011 MDMin: 155 16:37:10 -1649.885219 0.0011 MDMin: 156 16:37:11 -1649.885219 0.0011 MDMin: 157 16:37:12 -1649.885219 0.0011 MDMin: 158 16:37:12 -1649.885219 0.0011 MDMin: 159 16:37:13 -1649.885219 0.0011 MDMin: 160 16:37:15 -1649.885219 0.0011 MDMin: 161 16:37:17 -1649.885219 0.0011 MDMin: 162 16:37:19 -1649.885219 0.0011 MDMin: 163 16:37:20 -1649.885219 0.0011 MDMin: 164 16:37:21 -1649.885219 0.0011 MDMin: 165 16:37:22 -1649.885219 0.0011 MDMin: 166 16:37:23 -1649.885219 0.0011 MDMin: 167 16:37:23 -1649.885219 0.0011 MDMin: 168 16:37:24 -1649.885219 0.0011 MDMin: 169 16:37:25 -1649.885219 0.0011 MDMin: 170 16:37:25 -1649.885219 0.0011 MDMin: 171 16:37:26 -1649.885219 0.0011 MDMin: 172 16:37:26 -1649.885219 0.0011 MDMin: 173 16:37:27 -1649.885219 0.0011 MDMin: 174 16:37:27 -1649.885219 0.0011 MDMin: 175 16:37:28 -1649.885219 0.0011 MDMin: 176 16:37:28 -1649.885219 0.0011 MDMin: 177 16:37:29 -1649.885219 0.0011 MDMin: 178 16:37:30 -1649.885219 0.0011 MDMin: 179 16:37:31 -1649.885219 0.0011 MDMin: 180 16:37:32 -1649.885219 0.0011 MDMin: 181 16:37:32 -1649.885219 0.0011 MDMin: 182 16:37:33 -1649.885218 0.0011 MDMin: 183 16:37:34 -1649.885218 0.0011 MDMin: 184 16:37:34 -1649.885218 0.0011 MDMin: 185 16:37:35 -1649.885218 0.0011 MDMin: 186 16:37:36 -1649.885218 0.0011 MDMin: 187 16:37:37 -1649.885218 0.0011 MDMin: 188 16:37:37 -1649.885218 0.0011 MDMin: 189 16:37:38 -1649.885218 0.0011 MDMin: 190 16:37:39 -1649.885218 0.0011 MDMin: 191 16:37:41 -1649.885218 0.0011 MDMin: 192 16:37:42 -1649.885218 0.0011 MDMin: 193 16:37:42 -1649.885218 0.0011 MDMin: 194 16:37:43 -1649.885218 0.0011 MDMin: 195 16:37:44 -1649.885218 0.0011 MDMin: 196 16:37:45 -1649.885218 0.0011 MDMin: 197 16:37:46 -1649.885218 0.0011 MDMin: 198 16:37:47 -1649.885218 0.0011 MDMin: 199 16:37:48 -1649.885218 0.0011 MDMin: 200 16:37:49 -1649.885218 0.0011 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1649.884665 Iterations: 15 Function evaluations: 30 Formation Energy: 2.5608925845624526 Migration Energy: 0.9932167172310074 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:37:56 -2623.587760 1.1914 MDMin: 1 16:37:57 -2623.774565 0.8874 MDMin: 2 16:37:58 -2624.096019 0.4658 MDMin: 3 16:37:59 -2624.265907 0.1854 MDMin: 4 16:38:00 -2624.283598 0.1214 MDMin: 5 16:38:01 -2624.293621 0.1180 MDMin: 6 16:38:02 -2624.299512 0.1631 MDMin: 7 16:38:02 -2624.301423 0.0854 MDMin: 8 16:38:03 -2624.302327 0.0481 MDMin: 9 16:38:04 -2624.303390 0.0404 MDMin: 10 16:38:05 -2624.304176 0.0486 MDMin: 11 16:38:06 -2624.304457 0.0297 MDMin: 12 16:38:06 -2624.304737 0.0263 MDMin: 13 16:38:07 -2624.305080 0.0221 MDMin: 14 16:38:08 -2624.305329 0.0200 MDMin: 15 16:38:09 -2624.305424 0.0167 MDMin: 16 16:38:09 -2624.305543 0.0154 MDMin: 17 16:38:10 -2624.305689 0.0152 MDMin: 18 16:38:11 -2624.305782 0.0160 MDMin: 19 16:38:11 -2624.305818 0.0103 MDMin: 20 16:38:12 -2624.305882 0.0089 MDMin: 21 16:38:13 -2624.305962 0.0089 MDMin: 22 16:38:14 -2624.306006 0.0129 MDMin: 23 16:38:14 -2624.306019 0.0058 MDMin: 24 16:38:15 -2624.306055 0.0051 MDMin: 25 16:38:16 -2624.306093 0.0087 MDMin: 26 16:38:17 -2624.306108 0.0070 MDMin: 27 16:38:17 -2624.306115 0.0039 MDMin: 28 16:38:18 -2624.306133 0.0033 MDMin: 29 16:38:19 -2624.306153 0.0058 MDMin: 30 16:38:19 -2624.306162 0.0052 MDMin: 31 16:38:20 -2624.306166 0.0026 MDMin: 32 16:38:21 -2624.306177 0.0024 MDMin: 33 16:38:22 -2624.306189 0.0037 MDMin: 34 16:38:22 -2624.306197 0.0058 MDMin: 35 16:38:23 -2624.306199 0.0019 MDMin: 36 16:38:24 -2624.306205 0.0026 MDMin: 37 16:38:25 -2624.306210 0.0038 MDMin: 38 16:38:25 -2624.306212 0.0017 MDMin: 39 16:38:26 -2624.306215 0.0017 MDMin: 40 16:38:27 -2624.306220 0.0018 MDMin: 41 16:38:28 -2624.306223 0.0027 MDMin: 42 16:38:29 -2624.306225 0.0015 MDMin: 43 16:38:30 -2624.306227 0.0015 MDMin: 44 16:38:31 -2624.306230 0.0015 MDMin: 45 16:38:32 -2624.306232 0.0020 MDMin: 46 16:38:32 -2624.306233 0.0014 MDMin: 47 16:38:33 -2624.306234 0.0014 MDMin: 48 16:38:34 -2624.306236 0.0014 MDMin: 49 16:38:35 -2624.306238 0.0016 MDMin: 50 16:38:36 -2624.306239 0.0014 MDMin: 51 16:38:36 -2624.306239 0.0014 MDMin: 52 16:38:37 -2624.306241 0.0013 MDMin: 53 16:38:38 -2624.306242 0.0014 MDMin: 54 16:38:38 -2624.306242 0.0013 MDMin: 55 16:38:39 -2624.306243 0.0013 MDMin: 56 16:38:40 -2624.306244 0.0013 MDMin: 57 16:38:40 -2624.306245 0.0013 MDMin: 58 16:38:41 -2624.306245 0.0013 MDMin: 59 16:38:42 -2624.306245 0.0013 MDMin: 60 16:38:42 -2624.306246 0.0013 MDMin: 61 16:38:43 -2624.306246 0.0013 MDMin: 62 16:38:44 -2624.306247 0.0013 MDMin: 63 16:38:44 -2624.306247 0.0013 MDMin: 64 16:38:45 -2624.306247 0.0013 MDMin: 65 16:38:46 -2624.306247 0.0013 MDMin: 66 16:38:46 -2624.306248 0.0013 MDMin: 67 16:38:47 -2624.306248 0.0013 MDMin: 68 16:38:48 -2624.306248 0.0013 MDMin: 69 16:38:49 -2624.306248 0.0013 MDMin: 70 16:38:49 -2624.306249 0.0013 MDMin: 71 16:38:50 -2624.306249 0.0013 MDMin: 72 16:38:50 -2624.306249 0.0013 MDMin: 73 16:38:51 -2624.306249 0.0013 MDMin: 74 16:38:52 -2624.306249 0.0013 MDMin: 75 16:38:52 -2624.306249 0.0013 MDMin: 76 16:38:53 -2624.306249 0.0013 MDMin: 77 16:38:54 -2624.306249 0.0013 MDMin: 78 16:38:54 -2624.306249 0.0013 MDMin: 79 16:38:55 -2624.306249 0.0013 MDMin: 80 16:38:56 -2624.306249 0.0013 MDMin: 81 16:38:57 -2624.306249 0.0013 MDMin: 82 16:38:58 -2624.306249 0.0013 MDMin: 83 16:38:58 -2624.306249 0.0013 MDMin: 84 16:38:59 -2624.306249 0.0013 MDMin: 85 16:39:00 -2624.306249 0.0013 MDMin: 86 16:39:00 -2624.306249 0.0013 MDMin: 87 16:39:01 -2624.306249 0.0013 MDMin: 88 16:39:02 -2624.306249 0.0013 MDMin: 89 16:39:02 -2624.306249 0.0013 MDMin: 90 16:39:03 -2624.306249 0.0013 MDMin: 91 16:39:03 -2624.306249 0.0013 MDMin: 92 16:39:04 -2624.306249 0.0013 MDMin: 93 16:39:05 -2624.306249 0.0013 MDMin: 94 16:39:05 -2624.306249 0.0013 MDMin: 95 16:39:06 -2624.306249 0.0013 MDMin: 96 16:39:06 -2624.306249 0.0013 MDMin: 97 16:39:07 -2624.306249 0.0013 MDMin: 98 16:39:08 -2624.306249 0.0013 MDMin: 99 16:39:09 -2624.306249 0.0013 MDMin: 100 16:39:10 -2624.306249 0.0013 MDMin: 101 16:39:11 -2624.306249 0.0013 MDMin: 102 16:39:11 -2624.306249 0.0013 MDMin: 103 16:39:12 -2624.306249 0.0013 MDMin: 104 16:39:12 -2624.306249 0.0013 MDMin: 105 16:39:13 -2624.306249 0.0013 MDMin: 106 16:39:14 -2624.306249 0.0013 MDMin: 107 16:39:15 -2624.306249 0.0013 MDMin: 108 16:39:16 -2624.306249 0.0013 MDMin: 109 16:39:16 -2624.306249 0.0013 MDMin: 110 16:39:17 -2624.306249 0.0013 MDMin: 111 16:39:17 -2624.306249 0.0013 MDMin: 112 16:39:18 -2624.306249 0.0013 MDMin: 113 16:39:18 -2624.306249 0.0013 MDMin: 114 16:39:19 -2624.306249 0.0013 MDMin: 115 16:39:20 -2624.306249 0.0013 MDMin: 116 16:39:20 -2624.306249 0.0013 MDMin: 117 16:39:21 -2624.306249 0.0013 MDMin: 118 16:39:21 -2624.306249 0.0013 MDMin: 119 16:39:22 -2624.306249 0.0013 MDMin: 120 16:39:23 -2624.306249 0.0013 MDMin: 121 16:39:23 -2624.306248 0.0013 MDMin: 122 16:39:24 -2624.306248 0.0013 MDMin: 123 16:39:24 -2624.306248 0.0013 MDMin: 124 16:39:25 -2624.306248 0.0013 MDMin: 125 16:39:26 -2624.306248 0.0013 MDMin: 126 16:39:26 -2624.306248 0.0013 MDMin: 127 16:39:27 -2624.306248 0.0013 MDMin: 128 16:39:27 -2624.306248 0.0013 MDMin: 129 16:39:28 -2624.306248 0.0013 MDMin: 130 16:39:29 -2624.306248 0.0013 MDMin: 131 16:39:29 -2624.306248 0.0013 MDMin: 132 16:39:30 -2624.306248 0.0013 MDMin: 133 16:39:31 -2624.306248 0.0013 MDMin: 134 16:39:31 -2624.306248 0.0013 MDMin: 135 16:39:32 -2624.306248 0.0013 MDMin: 136 16:39:32 -2624.306248 0.0013 MDMin: 137 16:39:33 -2624.306248 0.0013 MDMin: 138 16:39:34 -2624.306248 0.0013 MDMin: 139 16:39:34 -2624.306248 0.0013 MDMin: 140 16:39:35 -2624.306248 0.0013 MDMin: 141 16:39:36 -2624.306248 0.0013 MDMin: 142 16:39:36 -2624.306248 0.0013 MDMin: 143 16:39:37 -2624.306248 0.0013 MDMin: 144 16:39:38 -2624.306248 0.0013 MDMin: 145 16:39:39 -2624.306248 0.0013 MDMin: 146 16:39:39 -2624.306248 0.0013 MDMin: 147 16:39:40 -2624.306248 0.0013 MDMin: 148 16:39:40 -2624.306248 0.0013 MDMin: 149 16:39:41 -2624.306248 0.0013 MDMin: 150 16:39:42 -2624.306248 0.0013 MDMin: 151 16:39:42 -2624.306248 0.0013 MDMin: 152 16:39:43 -2624.306248 0.0013 MDMin: 153 16:39:44 -2624.306247 0.0013 MDMin: 154 16:39:44 -2624.306247 0.0013 MDMin: 155 16:39:45 -2624.306247 0.0013 MDMin: 156 16:39:46 -2624.306247 0.0013 MDMin: 157 16:39:47 -2624.306247 0.0013 MDMin: 158 16:39:47 -2624.306247 0.0013 MDMin: 159 16:39:48 -2624.306247 0.0013 MDMin: 160 16:39:49 -2624.306247 0.0013 MDMin: 161 16:39:50 -2624.306247 0.0013 MDMin: 162 16:39:50 -2624.306247 0.0013 MDMin: 163 16:39:51 -2624.306247 0.0013 MDMin: 164 16:39:52 -2624.306247 0.0013 MDMin: 165 16:39:52 -2624.306247 0.0013 MDMin: 166 16:39:53 -2624.306247 0.0013 MDMin: 167 16:39:54 -2624.306247 0.0013 MDMin: 168 16:39:54 -2624.306247 0.0013 MDMin: 169 16:39:55 -2624.306247 0.0013 MDMin: 170 16:39:56 -2624.306247 0.0013 MDMin: 171 16:39:56 -2624.306247 0.0013 MDMin: 172 16:39:57 -2624.306247 0.0013 MDMin: 173 16:39:58 -2624.306247 0.0013 MDMin: 174 16:39:58 -2624.306247 0.0013 MDMin: 175 16:39:59 -2624.306247 0.0013 MDMin: 176 16:40:00 -2624.306247 0.0013 MDMin: 177 16:40:01 -2624.306247 0.0013 MDMin: 178 16:40:02 -2624.306247 0.0013 MDMin: 179 16:40:02 -2624.306247 0.0013 MDMin: 180 16:40:03 -2624.306247 0.0013 MDMin: 181 16:40:04 -2624.306247 0.0013 MDMin: 182 16:40:04 -2624.306247 0.0013 MDMin: 183 16:40:05 -2624.306247 0.0013 MDMin: 184 16:40:06 -2624.306247 0.0013 MDMin: 185 16:40:07 -2624.306247 0.0013 MDMin: 186 16:40:07 -2624.306247 0.0013 MDMin: 187 16:40:08 -2624.306247 0.0013 MDMin: 188 16:40:08 -2624.306247 0.0013 MDMin: 189 16:40:09 -2624.306247 0.0013 MDMin: 190 16:40:10 -2624.306247 0.0013 MDMin: 191 16:40:11 -2624.306247 0.0013 MDMin: 192 16:40:11 -2624.306246 0.0013 MDMin: 193 16:40:12 -2624.306246 0.0013 MDMin: 194 16:40:12 -2624.306246 0.0013 MDMin: 195 16:40:13 -2624.306246 0.0013 MDMin: 196 16:40:14 -2624.306246 0.0013 MDMin: 197 16:40:14 -2624.306246 0.0013 MDMin: 198 16:40:15 -2624.306246 0.0013 MDMin: 199 16:40:15 -2624.306246 0.0012 MDMin: 200 16:40:16 -2624.306246 0.0012 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2624.305817 Iterations: 15 Function evaluations: 30 Formation Energy: 2.560088197442383 Migration Energy: 0.989223639512602 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.0042929224836143, 2.5638231073569386] [6, 0.9932167172310074, 2.5608925845624526] [7, 0.989223639512602, 2.560088197442383] [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: [1.0042929224836143, 0.9932167172310074] Fitting Results: (array([0.97800215, 3.28634661]), 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: [0.9932167172310074, 0.989223639512602] Fitting Results: (array([0.98243226, 2.32944206]), 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: [1.0042929224836143, 0.9932167172310074, 0.989223639512602] Fitting Results: (array([0.97998816, 3.00859168]), array([7.61226646e-07]), 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: [2.5638231073569386, 2.5608925845624526] Fitting Results: (array([2.55686714, 0.86949577]), 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: [2.5608925845624526, 2.560088197442383] Fitting Results: (array([2.55872011, 0.46925538]), 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: [2.5638231073569386, 2.5608925845624526, 2.560088197442383] Fitting Results: (array([2.55769782, 0.7533204 ]), array([1.33173736e-07]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.982432263235629, 0.002444104463070862] Vacancy Formation Energy: [2.5587201059625793, 0.001022285179070881] 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" 0.982432263235629 "source-unit" "eV" "source-std-uncert-value" 0.002444104463070862 } "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" [ "bcc" ] } "host-a" { "source-value" 2.878051549196243 "source-unit" "angstrom" } "host-b" { "source-value" 2.878051549196243 "source-unit" "angstrom" } "host-c" { "source-value" 2.878051549196243 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } } { "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" 2.5587201059625793 "source-unit" "eV" "source-std-uncert-value" 0.001022285179070881 } "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" [ "bcc" ] } "host-a" { "source-value" 2.878051549196243 "source-unit" "angstrom" } "host-b" { "source-value" 2.878051549196243 "source-unit" "angstrom" } "host-c" { "source-value" 2.878051549196243 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" -7.672569720279771 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.878051549196243 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.878051549196243 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.878051549196243 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cr" ] } } ]