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 MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002 bcc [2.8809780031442638] 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 16:27:22 -1017.549315 1.2061 MDMin: 1 16:27:22 -1017.742169 0.8514 MDMin: 2 16:27:23 -1017.989940 0.2728 MDMin: 3 16:27:24 -1018.050946 0.2181 MDMin: 4 16:27:25 -1018.056319 0.1122 MDMin: 5 16:27:26 -1018.058285 0.1283 MDMin: 6 16:27:28 -1018.059111 0.1007 MDMin: 7 16:27:29 -1018.059531 0.0397 MDMin: 8 16:27:30 -1018.059891 0.0301 MDMin: 9 16:27:31 -1018.060177 0.0296 MDMin: 10 16:27:32 -1018.060371 0.0278 MDMin: 11 16:27:34 -1018.060509 0.0212 MDMin: 12 16:27:34 -1018.060628 0.0184 MDMin: 13 16:27:35 -1018.060725 0.0187 MDMin: 14 16:27:36 -1018.060793 0.0148 MDMin: 15 16:27:36 -1018.060844 0.0102 MDMin: 16 16:27:37 -1018.060891 0.0109 MDMin: 17 16:27:37 -1018.060931 0.0093 MDMin: 18 16:27:38 -1018.060956 0.0093 MDMin: 19 16:27:39 -1018.060974 0.0046 MDMin: 20 16:27:40 -1018.060993 0.0060 MDMin: 21 16:27:41 -1018.061009 0.0053 MDMin: 22 16:27:42 -1018.061018 0.0056 MDMin: 23 16:27:43 -1018.061025 0.0023 MDMin: 24 16:27:44 -1018.061032 0.0029 MDMin: 25 16:27:45 -1018.061039 0.0033 MDMin: 26 16:27:46 -1018.061042 0.0040 MDMin: 27 16:27:47 -1018.061044 0.0014 MDMin: 28 16:27:47 -1018.061046 0.0012 MDMin: 29 16:27:49 -1018.061049 0.0011 MDMin: 30 16:27:50 -1018.061052 0.0013 MDMin: 31 16:27:51 -1018.061052 0.0032 MDMin: 32 16:27:53 -1018.061052 0.0015 MDMin: 33 16:27:54 -1018.061052 0.0018 MDMin: 34 16:27:56 -1018.061052 0.0012 MDMin: 35 16:27:56 -1018.061052 0.0012 MDMin: 36 16:27:57 -1018.061052 0.0012 MDMin: 37 16:27:58 -1018.061052 0.0012 MDMin: 38 16:27:58 -1018.061052 0.0012 MDMin: 39 16:27:59 -1018.061052 0.0012 MDMin: 40 16:28:00 -1018.061052 0.0013 MDMin: 41 16:28:01 -1018.061052 0.0012 MDMin: 42 16:28:03 -1018.061052 0.0012 MDMin: 43 16:28:04 -1018.061052 0.0012 MDMin: 44 16:28:05 -1018.061051 0.0012 MDMin: 45 16:28:06 -1018.061051 0.0012 MDMin: 46 16:28:08 -1018.061051 0.0012 MDMin: 47 16:28:09 -1018.061051 0.0013 MDMin: 48 16:28:09 -1018.061051 0.0013 MDMin: 49 16:28:10 -1018.061051 0.0015 MDMin: 50 16:28:11 -1018.061051 0.0015 MDMin: 51 16:28:12 -1018.061051 0.0016 MDMin: 52 16:28:13 -1018.061051 0.0017 MDMin: 53 16:28:14 -1018.061051 0.0018 MDMin: 54 16:28:14 -1018.061051 0.0019 MDMin: 55 16:28:15 -1018.061051 0.0021 MDMin: 56 16:28:15 -1018.061051 0.0023 MDMin: 57 16:28:15 -1018.061051 0.0023 MDMin: 58 16:28:16 -1018.061051 0.0024 MDMin: 59 16:28:17 -1018.061051 0.0025 MDMin: 60 16:28:17 -1018.061051 0.0027 MDMin: 61 16:28:18 -1018.061051 0.0028 MDMin: 62 16:28:19 -1018.061051 0.0029 MDMin: 63 16:28:19 -1018.061051 0.0030 MDMin: 64 16:28:20 -1018.061051 0.0031 MDMin: 65 16:28:21 -1018.061051 0.0033 MDMin: 66 16:28:22 -1018.061051 0.0034 MDMin: 67 16:28:22 -1018.061051 0.0035 MDMin: 68 16:28:23 -1018.061051 0.0037 MDMin: 69 16:28:24 -1018.061051 0.0039 MDMin: 70 16:28:25 -1018.061050 0.0041 MDMin: 71 16:28:25 -1018.061050 0.0043 MDMin: 72 16:28:26 -1018.061050 0.0046 MDMin: 73 16:28:27 -1018.061050 0.0049 MDMin: 74 16:28:29 -1018.061050 0.0052 MDMin: 75 16:28:29 -1018.061050 0.0054 MDMin: 76 16:28:31 -1018.061050 0.0057 MDMin: 77 16:28:32 -1018.061050 0.0060 MDMin: 78 16:28:33 -1018.061050 0.0064 MDMin: 79 16:28:33 -1018.061050 0.0067 MDMin: 80 16:28:34 -1018.061050 0.0070 MDMin: 81 16:28:35 -1018.061050 0.0074 MDMin: 82 16:28:36 -1018.061050 0.0078 MDMin: 83 16:28:37 -1018.061050 0.0082 MDMin: 84 16:28:37 -1018.061050 0.0087 MDMin: 85 16:28:37 -1018.061050 0.0091 MDMin: 86 16:28:38 -1018.061050 0.0095 MDMin: 87 16:28:38 -1018.061050 0.0100 MDMin: 88 16:28:39 -1018.061049 0.0106 MDMin: 89 16:28:40 -1018.061049 0.0111 MDMin: 90 16:28:41 -1018.061049 0.0116 MDMin: 91 16:28:42 -1018.061049 0.0121 MDMin: 92 16:28:43 -1018.061049 0.0127 MDMin: 93 16:28:45 -1018.061049 0.0134 MDMin: 94 16:28:46 -1018.061048 0.0140 MDMin: 95 16:28:46 -1018.061048 0.0146 MDMin: 96 16:28:47 -1018.061048 0.0153 MDMin: 97 16:28:48 -1018.061048 0.0160 MDMin: 98 16:28:49 -1018.061048 0.0167 MDMin: 99 16:28:50 -1018.061047 0.0174 MDMin: 100 16:28:50 -1018.061047 0.0181 MDMin: 101 16:28:52 -1018.061047 0.0189 MDMin: 102 16:28:53 -1018.061046 0.0197 MDMin: 103 16:28:54 -1018.061046 0.0205 MDMin: 104 16:28:55 -1018.061046 0.0213 MDMin: 105 16:28:56 -1018.061045 0.0221 MDMin: 106 16:28:57 -1018.061045 0.0230 MDMin: 107 16:28:58 -1018.061045 0.0239 MDMin: 108 16:28:58 -1018.061044 0.0248 MDMin: 109 16:28:59 -1018.061044 0.0256 MDMin: 110 16:29:00 -1018.061043 0.0265 MDMin: 111 16:29:01 -1018.061043 0.0275 MDMin: 112 16:29:01 -1018.061042 0.0284 MDMin: 113 16:29:02 -1018.061042 0.0292 MDMin: 114 16:29:02 -1018.061041 0.0301 MDMin: 115 16:29:03 -1018.061041 0.0310 MDMin: 116 16:29:04 -1018.061040 0.0318 MDMin: 117 16:29:05 -1018.061039 0.0327 MDMin: 118 16:29:06 -1018.061039 0.0334 MDMin: 119 16:29:07 -1018.061038 0.0342 MDMin: 120 16:29:08 -1018.061037 0.0349 MDMin: 121 16:29:09 -1018.061037 0.0356 MDMin: 122 16:29:11 -1018.061036 0.0363 MDMin: 123 16:29:12 -1018.061035 0.0368 MDMin: 124 16:29:13 -1018.061034 0.0373 MDMin: 125 16:29:14 -1018.061034 0.0378 MDMin: 126 16:29:16 -1018.061033 0.0382 MDMin: 127 16:29:16 -1018.061032 0.0385 MDMin: 128 16:29:17 -1018.061031 0.0388 MDMin: 129 16:29:18 -1018.061030 0.0390 MDMin: 130 16:29:19 -1018.061029 0.0390 MDMin: 131 16:29:20 -1018.061028 0.0391 MDMin: 132 16:29:21 -1018.061027 0.0390 MDMin: 133 16:29:23 -1018.061026 0.0389 MDMin: 134 16:29:24 -1018.061025 0.0386 MDMin: 135 16:29:24 -1018.061024 0.0383 MDMin: 136 16:29:25 -1018.061023 0.0380 MDMin: 137 16:29:26 -1018.061022 0.0376 MDMin: 138 16:29:27 -1018.061020 0.0371 MDMin: 139 16:29:27 -1018.061019 0.0365 MDMin: 140 16:29:28 -1018.061018 0.0359 MDMin: 141 16:29:30 -1018.061017 0.0352 MDMin: 142 16:29:31 -1018.061015 0.0345 MDMin: 143 16:29:32 -1018.061014 0.0338 MDMin: 144 16:29:33 -1018.061013 0.0330 MDMin: 145 16:29:34 -1018.061011 0.0322 MDMin: 146 16:29:34 -1018.061010 0.0314 MDMin: 147 16:29:35 -1018.061009 0.0305 MDMin: 148 16:29:35 -1018.061007 0.0296 MDMin: 149 16:29:36 -1018.061006 0.0287 MDMin: 150 16:29:36 -1018.061004 0.0279 MDMin: 151 16:29:37 -1018.061003 0.0270 MDMin: 152 16:29:38 -1018.061001 0.0261 MDMin: 153 16:29:39 -1018.060999 0.0252 MDMin: 154 16:29:40 -1018.060998 0.0243 MDMin: 155 16:29:40 -1018.060996 0.0235 MDMin: 156 16:29:41 -1018.060995 0.0225 MDMin: 157 16:29:42 -1018.060993 0.0215 MDMin: 158 16:29:43 -1018.060991 0.0205 MDMin: 159 16:29:43 -1018.060990 0.0196 MDMin: 160 16:29:44 -1018.060988 0.0187 MDMin: 161 16:29:45 -1018.060986 0.0178 MDMin: 162 16:29:46 -1018.060984 0.0169 MDMin: 163 16:29:47 -1018.060983 0.0161 MDMin: 164 16:29:47 -1018.060981 0.0154 MDMin: 165 16:29:48 -1018.060979 0.0146 MDMin: 166 16:29:49 -1018.060977 0.0139 MDMin: 167 16:29:50 -1018.060975 0.0132 MDMin: 168 16:29:51 -1018.060973 0.0126 MDMin: 169 16:29:51 -1018.060972 0.0120 MDMin: 170 16:29:52 -1018.060970 0.0113 MDMin: 171 16:29:53 -1018.060968 0.0107 MDMin: 172 16:29:54 -1018.060966 0.0106 MDMin: 173 16:29:54 -1018.060964 0.0105 MDMin: 174 16:29:55 -1018.060962 0.0105 MDMin: 175 16:29:56 -1018.060960 0.0105 MDMin: 176 16:29:56 -1018.060958 0.0105 MDMin: 177 16:29:58 -1018.060956 0.0104 MDMin: 178 16:29:58 -1018.060954 0.0104 MDMin: 179 16:29:59 -1018.060952 0.0103 MDMin: 180 16:30:00 -1018.060949 0.0103 MDMin: 181 16:30:01 -1018.060947 0.0102 MDMin: 182 16:30:01 -1018.060945 0.0102 MDMin: 183 16:30:02 -1018.060943 0.0101 MDMin: 184 16:30:03 -1018.060941 0.0101 MDMin: 185 16:30:04 -1018.060939 0.0100 MDMin: 186 16:30:04 -1018.060937 0.0100 MDMin: 187 16:30:04 -1018.060935 0.0099 MDMin: 188 16:30:05 -1018.060933 0.0098 MDMin: 189 16:30:05 -1018.060930 0.0098 MDMin: 190 16:30:06 -1018.060928 0.0097 MDMin: 191 16:30:06 -1018.060926 0.0096 MDMin: 192 16:30:07 -1018.060924 0.0096 MDMin: 193 16:30:08 -1018.060922 0.0095 MDMin: 194 16:30:09 -1018.060919 0.0094 MDMin: 195 16:30:10 -1018.060917 0.0093 MDMin: 196 16:30:11 -1018.060915 0.0093 MDMin: 197 16:30:11 -1018.060913 0.0092 MDMin: 198 16:30:12 -1018.060911 0.0091 MDMin: 199 16:30:13 -1018.060908 0.0090 MDMin: 200 16:30:13 -1018.060906 0.0090 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1018.059847 Iterations: 15 Function evaluations: 30 Formation Energy: 1.955796545304338 Migration Energy: 0.8843572190733084 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:30:15 -1763.752005 1.2063 MDMin: 1 16:30:16 -1763.944938 0.8513 MDMin: 2 16:30:17 -1764.192725 0.2733 MDMin: 3 16:30:17 -1764.254618 0.2115 MDMin: 4 16:30:18 -1764.260226 0.1223 MDMin: 5 16:30:19 -1764.262051 0.1135 MDMin: 6 16:30:20 -1764.262958 0.1023 MDMin: 7 16:30:21 -1764.263432 0.0496 MDMin: 8 16:30:22 -1764.263799 0.0306 MDMin: 9 16:30:23 -1764.264115 0.0293 MDMin: 10 16:30:23 -1764.264359 0.0285 MDMin: 11 16:30:24 -1764.264533 0.0234 MDMin: 12 16:30:25 -1764.264677 0.0184 MDMin: 13 16:30:26 -1764.264810 0.0171 MDMin: 14 16:30:26 -1764.264919 0.0175 MDMin: 15 16:30:26 -1764.264998 0.0138 MDMin: 16 16:30:27 -1764.265063 0.0119 MDMin: 17 16:30:27 -1764.265126 0.0105 MDMin: 18 16:30:28 -1764.265179 0.0133 MDMin: 19 16:30:29 -1764.265216 0.0084 MDMin: 20 16:30:30 -1764.265245 0.0078 MDMin: 21 16:30:31 -1764.265275 0.0057 MDMin: 22 16:30:31 -1764.265302 0.0095 MDMin: 23 16:30:33 -1764.265320 0.0058 MDMin: 24 16:30:34 -1764.265332 0.0047 MDMin: 25 16:30:36 -1764.265347 0.0033 MDMin: 26 16:30:36 -1764.265361 0.0061 MDMin: 27 16:30:37 -1764.265369 0.0046 MDMin: 28 16:30:38 -1764.265374 0.0022 MDMin: 29 16:30:39 -1764.265381 0.0018 MDMin: 30 16:30:40 -1764.265388 0.0033 MDMin: 31 16:30:41 -1764.265393 0.0038 MDMin: 32 16:30:42 -1764.265395 0.0012 MDMin: 33 16:30:43 -1764.265398 0.0012 MDMin: 34 16:30:44 -1764.265402 0.0011 MDMin: 35 16:30:45 -1764.265405 0.0014 MDMin: 36 16:30:46 -1764.265406 0.0015 MDMin: 37 16:30:47 -1764.265406 0.0011 MDMin: 38 16:30:47 -1764.265406 0.0011 MDMin: 39 16:30:48 -1764.265407 0.0012 MDMin: 40 16:30:49 -1764.265407 0.0012 MDMin: 41 16:30:50 -1764.265407 0.0012 MDMin: 42 16:30:50 -1764.265407 0.0012 MDMin: 43 16:30:51 -1764.265407 0.0012 MDMin: 44 16:30:51 -1764.265407 0.0012 MDMin: 45 16:30:52 -1764.265407 0.0012 MDMin: 46 16:30:53 -1764.265407 0.0012 MDMin: 47 16:30:54 -1764.265407 0.0012 MDMin: 48 16:30:55 -1764.265407 0.0012 MDMin: 49 16:30:56 -1764.265407 0.0012 MDMin: 50 16:30:56 -1764.265406 0.0012 MDMin: 51 16:30:57 -1764.265406 0.0012 MDMin: 52 16:30:58 -1764.265406 0.0012 MDMin: 53 16:30:59 -1764.265406 0.0012 MDMin: 54 16:31:00 -1764.265406 0.0011 MDMin: 55 16:31:01 -1764.265405 0.0011 MDMin: 56 16:31:01 -1764.265405 0.0011 MDMin: 57 16:31:02 -1764.265405 0.0011 MDMin: 58 16:31:02 -1764.265405 0.0012 MDMin: 59 16:31:03 -1764.265404 0.0012 MDMin: 60 16:31:03 -1764.265404 0.0013 MDMin: 61 16:31:04 -1764.265404 0.0013 MDMin: 62 16:31:05 -1764.265404 0.0013 MDMin: 63 16:31:06 -1764.265404 0.0014 MDMin: 64 16:31:07 -1764.265403 0.0015 MDMin: 65 16:31:08 -1764.265403 0.0015 MDMin: 66 16:31:09 -1764.265403 0.0016 MDMin: 67 16:31:10 -1764.265403 0.0016 MDMin: 68 16:31:10 -1764.265403 0.0017 MDMin: 69 16:31:11 -1764.265402 0.0018 MDMin: 70 16:31:12 -1764.265402 0.0019 MDMin: 71 16:31:13 -1764.265402 0.0020 MDMin: 72 16:31:14 -1764.265402 0.0021 MDMin: 73 16:31:14 -1764.265402 0.0022 MDMin: 74 16:31:16 -1764.265402 0.0023 MDMin: 75 16:31:16 -1764.265401 0.0024 MDMin: 76 16:31:17 -1764.265401 0.0025 MDMin: 77 16:31:18 -1764.265401 0.0027 MDMin: 78 16:31:18 -1764.265401 0.0028 MDMin: 79 16:31:19 -1764.265401 0.0030 MDMin: 80 16:31:19 -1764.265401 0.0031 MDMin: 81 16:31:20 -1764.265401 0.0033 MDMin: 82 16:31:20 -1764.265401 0.0035 MDMin: 83 16:31:21 -1764.265400 0.0037 MDMin: 84 16:31:21 -1764.265400 0.0039 MDMin: 85 16:31:22 -1764.265400 0.0041 MDMin: 86 16:31:22 -1764.265400 0.0043 MDMin: 87 16:31:24 -1764.265400 0.0046 MDMin: 88 16:31:24 -1764.265400 0.0049 MDMin: 89 16:31:25 -1764.265400 0.0051 MDMin: 90 16:31:26 -1764.265400 0.0054 MDMin: 91 16:31:26 -1764.265400 0.0057 MDMin: 92 16:31:27 -1764.265399 0.0060 MDMin: 93 16:31:28 -1764.265399 0.0064 MDMin: 94 16:31:29 -1764.265399 0.0067 MDMin: 95 16:31:30 -1764.265399 0.0070 MDMin: 96 16:31:31 -1764.265399 0.0074 MDMin: 97 16:31:32 -1764.265399 0.0078 MDMin: 98 16:31:33 -1764.265399 0.0083 MDMin: 99 16:31:34 -1764.265399 0.0087 MDMin: 100 16:31:35 -1764.265398 0.0091 MDMin: 101 16:31:35 -1764.265398 0.0096 MDMin: 102 16:31:36 -1764.265398 0.0102 MDMin: 103 16:31:38 -1764.265398 0.0107 MDMin: 104 16:31:38 -1764.265398 0.0112 MDMin: 105 16:31:39 -1764.265398 0.0118 MDMin: 106 16:31:40 -1764.265398 0.0124 MDMin: 107 16:31:40 -1764.265397 0.0131 MDMin: 108 16:31:40 -1764.265397 0.0137 MDMin: 109 16:31:41 -1764.265397 0.0143 MDMin: 110 16:31:41 -1764.265397 0.0150 MDMin: 111 16:31:42 -1764.265397 0.0158 MDMin: 112 16:31:43 -1764.265396 0.0166 MDMin: 113 16:31:44 -1764.265396 0.0173 MDMin: 114 16:31:44 -1764.265396 0.0181 MDMin: 115 16:31:44 -1764.265396 0.0189 MDMin: 116 16:31:45 -1764.265395 0.0198 MDMin: 117 16:31:45 -1764.265395 0.0207 MDMin: 118 16:31:46 -1764.265395 0.0215 MDMin: 119 16:31:46 -1764.265395 0.0224 MDMin: 120 16:31:47 -1764.265394 0.0234 MDMin: 121 16:31:48 -1764.265394 0.0244 MDMin: 122 16:31:49 -1764.265394 0.0253 MDMin: 123 16:31:50 -1764.265393 0.0262 MDMin: 124 16:31:50 -1764.265393 0.0272 MDMin: 125 16:31:52 -1764.265392 0.0282 MDMin: 126 16:31:52 -1764.265392 0.0293 MDMin: 127 16:31:53 -1764.265392 0.0302 MDMin: 128 16:31:54 -1764.265391 0.0311 MDMin: 129 16:31:55 -1764.265391 0.0321 MDMin: 130 16:31:56 -1764.265390 0.0330 MDMin: 131 16:31:56 -1764.265390 0.0340 MDMin: 132 16:31:57 -1764.265389 0.0348 MDMin: 133 16:31:58 -1764.265389 0.0356 MDMin: 134 16:31:59 -1764.265388 0.0364 MDMin: 135 16:31:59 -1764.265388 0.0372 MDMin: 136 16:32:00 -1764.265387 0.0378 MDMin: 137 16:32:01 -1764.265386 0.0384 MDMin: 138 16:32:02 -1764.265386 0.0389 MDMin: 139 16:32:02 -1764.265385 0.0394 MDMin: 140 16:32:03 -1764.265384 0.0398 MDMin: 141 16:32:04 -1764.265384 0.0401 MDMin: 142 16:32:05 -1764.265383 0.0403 MDMin: 143 16:32:05 -1764.265382 0.0404 MDMin: 144 16:32:06 -1764.265381 0.0404 MDMin: 145 16:32:08 -1764.265381 0.0404 MDMin: 146 16:32:08 -1764.265380 0.0403 MDMin: 147 16:32:09 -1764.265379 0.0400 MDMin: 148 16:32:10 -1764.265378 0.0397 MDMin: 149 16:32:11 -1764.265377 0.0393 MDMin: 150 16:32:12 -1764.265376 0.0389 MDMin: 151 16:32:13 -1764.265375 0.0384 MDMin: 152 16:32:13 -1764.265374 0.0378 MDMin: 153 16:32:14 -1764.265373 0.0371 MDMin: 154 16:32:15 -1764.265372 0.0364 MDMin: 155 16:32:15 -1764.265371 0.0357 MDMin: 156 16:32:16 -1764.265370 0.0349 MDMin: 157 16:32:17 -1764.265369 0.0341 MDMin: 158 16:32:18 -1764.265368 0.0332 MDMin: 159 16:32:18 -1764.265366 0.0323 MDMin: 160 16:32:19 -1764.265365 0.0315 MDMin: 161 16:32:20 -1764.265364 0.0305 MDMin: 162 16:32:20 -1764.265363 0.0296 MDMin: 163 16:32:21 -1764.265361 0.0287 MDMin: 164 16:32:22 -1764.265360 0.0278 MDMin: 165 16:32:23 -1764.265359 0.0269 MDMin: 166 16:32:23 -1764.265357 0.0259 MDMin: 167 16:32:24 -1764.265356 0.0250 MDMin: 168 16:32:24 -1764.265355 0.0240 MDMin: 169 16:32:25 -1764.265353 0.0230 MDMin: 170 16:32:26 -1764.265352 0.0219 MDMin: 171 16:32:26 -1764.265350 0.0209 MDMin: 172 16:32:27 -1764.265349 0.0199 MDMin: 173 16:32:28 -1764.265347 0.0190 MDMin: 174 16:32:29 -1764.265346 0.0182 MDMin: 175 16:32:30 -1764.265344 0.0173 MDMin: 176 16:32:31 -1764.265342 0.0164 MDMin: 177 16:32:31 -1764.265341 0.0157 MDMin: 178 16:32:32 -1764.265339 0.0150 MDMin: 179 16:32:33 -1764.265337 0.0142 MDMin: 180 16:32:34 -1764.265336 0.0135 MDMin: 181 16:32:34 -1764.265334 0.0129 MDMin: 182 16:32:35 -1764.265332 0.0123 MDMin: 183 16:32:36 -1764.265331 0.0117 MDMin: 184 16:32:37 -1764.265329 0.0111 MDMin: 185 16:32:38 -1764.265327 0.0106 MDMin: 186 16:32:38 -1764.265325 0.0105 MDMin: 187 16:32:39 -1764.265323 0.0105 MDMin: 188 16:32:40 -1764.265321 0.0105 MDMin: 189 16:32:41 -1764.265319 0.0105 MDMin: 190 16:32:42 -1764.265317 0.0104 MDMin: 191 16:32:43 -1764.265316 0.0104 MDMin: 192 16:32:44 -1764.265314 0.0104 MDMin: 193 16:32:44 -1764.265311 0.0103 MDMin: 194 16:32:45 -1764.265309 0.0103 MDMin: 195 16:32:46 -1764.265308 0.0102 MDMin: 196 16:32:47 -1764.265306 0.0102 MDMin: 197 16:32:48 -1764.265303 0.0101 MDMin: 198 16:32:49 -1764.265301 0.0101 MDMin: 199 16:32:51 -1764.265299 0.0100 MDMin: 200 16:32:52 -1764.265297 0.0099 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1764.264151 Iterations: 17 Function evaluations: 34 Formation Energy: 1.954439069602813 Migration Energy: 0.8814110638552393 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:32:56 -2805.152749 1.2061 MDMin: 1 16:32:57 -2805.345658 0.8512 MDMin: 2 16:32:57 -2805.593408 0.2735 MDMin: 3 16:32:58 -2805.655498 0.2107 MDMin: 4 16:32:58 -2805.661184 0.1249 MDMin: 5 16:33:00 -2805.662989 0.1101 MDMin: 6 16:33:01 -2805.663914 0.1029 MDMin: 7 16:33:02 -2805.664392 0.0509 MDMin: 8 16:33:03 -2805.664755 0.0299 MDMin: 9 16:33:04 -2805.665075 0.0288 MDMin: 10 16:33:05 -2805.665329 0.0286 MDMin: 11 16:33:06 -2805.665511 0.0243 MDMin: 12 16:33:07 -2805.665660 0.0187 MDMin: 13 16:33:08 -2805.665801 0.0170 MDMin: 14 16:33:08 -2805.665922 0.0180 MDMin: 15 16:33:09 -2805.666012 0.0147 MDMin: 16 16:33:09 -2805.666086 0.0121 MDMin: 17 16:33:10 -2805.666160 0.0106 MDMin: 18 16:33:11 -2805.666227 0.0135 MDMin: 19 16:33:11 -2805.666276 0.0097 MDMin: 20 16:33:12 -2805.666315 0.0085 MDMin: 21 16:33:13 -2805.666354 0.0061 MDMin: 22 16:33:13 -2805.666393 0.0098 MDMin: 23 16:33:14 -2805.666422 0.0074 MDMin: 24 16:33:15 -2805.666442 0.0058 MDMin: 25 16:33:16 -2805.666464 0.0037 MDMin: 26 16:33:16 -2805.666487 0.0068 MDMin: 27 16:33:17 -2805.666505 0.0063 MDMin: 28 16:33:18 -2805.666515 0.0040 MDMin: 29 16:33:18 -2805.666527 0.0024 MDMin: 30 16:33:19 -2805.666540 0.0043 MDMin: 31 16:33:20 -2805.666551 0.0050 MDMin: 32 16:33:20 -2805.666557 0.0031 MDMin: 33 16:33:21 -2805.666562 0.0015 MDMin: 34 16:33:21 -2805.666570 0.0025 MDMin: 35 16:33:22 -2805.666576 0.0033 MDMin: 36 16:33:22 -2805.666580 0.0031 MDMin: 37 16:33:23 -2805.666583 0.0012 MDMin: 38 16:33:24 -2805.666586 0.0011 MDMin: 39 16:33:24 -2805.666590 0.0014 MDMin: 40 16:33:24 -2805.666594 0.0034 MDMin: 41 16:33:25 -2805.666595 0.0011 MDMin: 42 16:33:26 -2805.666596 0.0011 MDMin: 43 16:33:26 -2805.666598 0.0011 MDMin: 44 16:33:26 -2805.666600 0.0016 MDMin: 45 16:33:28 -2805.666601 0.0014 MDMin: 46 16:33:28 -2805.666601 0.0011 MDMin: 47 16:33:29 -2805.666602 0.0011 MDMin: 48 16:33:29 -2805.666602 0.0011 MDMin: 49 16:33:30 -2805.666603 0.0011 MDMin: 50 16:33:31 -2805.666603 0.0011 MDMin: 51 16:33:31 -2805.666603 0.0011 MDMin: 52 16:33:31 -2805.666603 0.0011 MDMin: 53 16:33:32 -2805.666603 0.0011 MDMin: 54 16:33:32 -2805.666603 0.0011 MDMin: 55 16:33:33 -2805.666603 0.0011 MDMin: 56 16:33:34 -2805.666603 0.0011 MDMin: 57 16:33:34 -2805.666603 0.0011 MDMin: 58 16:33:35 -2805.666603 0.0011 MDMin: 59 16:33:35 -2805.666603 0.0011 MDMin: 60 16:33:36 -2805.666603 0.0011 MDMin: 61 16:33:36 -2805.666603 0.0011 MDMin: 62 16:33:37 -2805.666603 0.0012 MDMin: 63 16:33:38 -2805.666603 0.0012 MDMin: 64 16:33:38 -2805.666603 0.0012 MDMin: 65 16:33:38 -2805.666603 0.0012 MDMin: 66 16:33:38 -2805.666603 0.0013 MDMin: 67 16:33:39 -2805.666602 0.0013 MDMin: 68 16:33:39 -2805.666602 0.0014 MDMin: 69 16:33:40 -2805.666602 0.0014 MDMin: 70 16:33:40 -2805.666602 0.0015 MDMin: 71 16:33:41 -2805.666602 0.0015 MDMin: 72 16:33:41 -2805.666602 0.0016 MDMin: 73 16:33:42 -2805.666602 0.0016 MDMin: 74 16:33:43 -2805.666602 0.0017 MDMin: 75 16:33:43 -2805.666601 0.0018 MDMin: 76 16:33:44 -2805.666601 0.0018 MDMin: 77 16:33:45 -2805.666601 0.0019 MDMin: 78 16:33:45 -2805.666601 0.0020 MDMin: 79 16:33:45 -2805.666601 0.0021 MDMin: 80 16:33:46 -2805.666601 0.0022 MDMin: 81 16:33:47 -2805.666601 0.0023 MDMin: 82 16:33:47 -2805.666601 0.0024 MDMin: 83 16:33:48 -2805.666600 0.0026 MDMin: 84 16:33:49 -2805.666600 0.0027 MDMin: 85 16:33:49 -2805.666600 0.0028 MDMin: 86 16:33:50 -2805.666600 0.0030 MDMin: 87 16:33:50 -2805.666600 0.0031 MDMin: 88 16:33:51 -2805.666600 0.0033 MDMin: 89 16:33:51 -2805.666600 0.0035 MDMin: 90 16:33:52 -2805.666600 0.0037 MDMin: 91 16:33:52 -2805.666600 0.0039 MDMin: 92 16:33:53 -2805.666600 0.0041 MDMin: 93 16:33:53 -2805.666600 0.0043 MDMin: 94 16:33:54 -2805.666599 0.0046 MDMin: 95 16:33:54 -2805.666599 0.0048 MDMin: 96 16:33:55 -2805.666599 0.0051 MDMin: 97 16:33:56 -2805.666599 0.0053 MDMin: 98 16:33:56 -2805.666599 0.0056 MDMin: 99 16:33:57 -2805.666599 0.0060 MDMin: 100 16:33:57 -2805.666599 0.0063 MDMin: 101 16:33:58 -2805.666599 0.0066 MDMin: 102 16:33:59 -2805.666599 0.0070 MDMin: 103 16:33:59 -2805.666599 0.0074 MDMin: 104 16:34:00 -2805.666598 0.0078 MDMin: 105 16:34:00 -2805.666598 0.0082 MDMin: 106 16:34:01 -2805.666598 0.0087 MDMin: 107 16:34:01 -2805.666598 0.0091 MDMin: 108 16:34:02 -2805.666598 0.0096 MDMin: 109 16:34:02 -2805.666598 0.0102 MDMin: 110 16:34:03 -2805.666598 0.0107 MDMin: 111 16:34:03 -2805.666598 0.0113 MDMin: 112 16:34:04 -2805.666598 0.0119 MDMin: 113 16:34:04 -2805.666597 0.0125 MDMin: 114 16:34:04 -2805.666597 0.0131 MDMin: 115 16:34:05 -2805.666597 0.0138 MDMin: 116 16:34:05 -2805.666597 0.0145 MDMin: 117 16:34:06 -2805.666597 0.0153 MDMin: 118 16:34:06 -2805.666597 0.0160 MDMin: 119 16:34:07 -2805.666596 0.0168 MDMin: 120 16:34:07 -2805.666596 0.0176 MDMin: 121 16:34:08 -2805.666596 0.0185 MDMin: 122 16:34:08 -2805.666596 0.0194 MDMin: 123 16:34:09 -2805.666596 0.0203 MDMin: 124 16:34:09 -2805.666595 0.0212 MDMin: 125 16:34:10 -2805.666595 0.0222 MDMin: 126 16:34:10 -2805.666595 0.0232 MDMin: 127 16:34:11 -2805.666595 0.0242 MDMin: 128 16:34:11 -2805.666594 0.0252 MDMin: 129 16:34:11 -2805.666594 0.0262 MDMin: 130 16:34:12 -2805.666594 0.0272 MDMin: 131 16:34:12 -2805.666593 0.0283 MDMin: 132 16:34:13 -2805.666593 0.0294 MDMin: 133 16:34:13 -2805.666593 0.0304 MDMin: 134 16:34:14 -2805.666592 0.0314 MDMin: 135 16:34:14 -2805.666592 0.0325 MDMin: 136 16:34:15 -2805.666591 0.0335 MDMin: 137 16:34:16 -2805.666591 0.0344 MDMin: 138 16:34:16 -2805.666591 0.0354 MDMin: 139 16:34:17 -2805.666590 0.0362 MDMin: 140 16:34:17 -2805.666590 0.0371 MDMin: 141 16:34:18 -2805.666589 0.0379 MDMin: 142 16:34:18 -2805.666589 0.0386 MDMin: 143 16:34:19 -2805.666588 0.0392 MDMin: 144 16:34:20 -2805.666588 0.0398 MDMin: 145 16:34:20 -2805.666587 0.0402 MDMin: 146 16:34:20 -2805.666586 0.0406 MDMin: 147 16:34:21 -2805.666586 0.0409 MDMin: 148 16:34:21 -2805.666585 0.0411 MDMin: 149 16:34:22 -2805.666584 0.0412 MDMin: 150 16:34:22 -2805.666584 0.0412 MDMin: 151 16:34:23 -2805.666583 0.0411 MDMin: 152 16:34:23 -2805.666582 0.0409 MDMin: 153 16:34:24 -2805.666581 0.0406 MDMin: 154 16:34:24 -2805.666581 0.0403 MDMin: 155 16:34:25 -2805.666580 0.0398 MDMin: 156 16:34:25 -2805.666579 0.0393 MDMin: 157 16:34:26 -2805.666578 0.0387 MDMin: 158 16:34:26 -2805.666577 0.0380 MDMin: 159 16:34:27 -2805.666576 0.0373 MDMin: 160 16:34:27 -2805.666575 0.0365 MDMin: 161 16:34:28 -2805.666574 0.0357 MDMin: 162 16:34:28 -2805.666573 0.0349 MDMin: 163 16:34:29 -2805.666572 0.0340 MDMin: 164 16:34:29 -2805.666571 0.0331 MDMin: 165 16:34:30 -2805.666570 0.0321 MDMin: 166 16:34:31 -2805.666569 0.0312 MDMin: 167 16:34:31 -2805.666568 0.0302 MDMin: 168 16:34:31 -2805.666567 0.0293 MDMin: 169 16:34:32 -2805.666565 0.0283 MDMin: 170 16:34:33 -2805.666564 0.0274 MDMin: 171 16:34:33 -2805.666563 0.0264 MDMin: 172 16:34:34 -2805.666562 0.0255 MDMin: 173 16:34:34 -2805.666560 0.0244 MDMin: 174 16:34:35 -2805.666559 0.0233 MDMin: 175 16:34:35 -2805.666558 0.0222 MDMin: 176 16:34:35 -2805.666556 0.0212 MDMin: 177 16:34:36 -2805.666555 0.0202 MDMin: 178 16:34:36 -2805.666553 0.0193 MDMin: 179 16:34:37 -2805.666552 0.0184 MDMin: 180 16:34:37 -2805.666550 0.0175 MDMin: 181 16:34:37 -2805.666549 0.0167 MDMin: 182 16:34:38 -2805.666547 0.0159 MDMin: 183 16:34:38 -2805.666545 0.0151 MDMin: 184 16:34:39 -2805.666544 0.0144 MDMin: 185 16:34:39 -2805.666542 0.0137 MDMin: 186 16:34:40 -2805.666540 0.0130 MDMin: 187 16:34:40 -2805.666539 0.0124 MDMin: 188 16:34:41 -2805.666537 0.0118 MDMin: 189 16:34:41 -2805.666535 0.0112 MDMin: 190 16:34:41 -2805.666534 0.0106 MDMin: 191 16:34:42 -2805.666532 0.0105 MDMin: 192 16:34:42 -2805.666530 0.0105 MDMin: 193 16:34:43 -2805.666528 0.0105 MDMin: 194 16:34:43 -2805.666526 0.0105 MDMin: 195 16:34:44 -2805.666524 0.0104 MDMin: 196 16:34:44 -2805.666522 0.0104 MDMin: 197 16:34:44 -2805.666520 0.0104 MDMin: 198 16:34:44 -2805.666519 0.0103 MDMin: 199 16:34:45 -2805.666517 0.0103 MDMin: 200 16:34:45 -2805.666515 0.0102 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2805.665338 Iterations: 17 Function evaluations: 34 Formation Energy: 1.9539886453044346 Migration Energy: 0.8806751448460091 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8843572190733084, 1.955796545304338] [6, 0.8814110638552393, 1.954439069602813] [7, 0.8806751448460091, 1.9539886453044346] [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: [0.8843572190733084, 0.8814110638552393] Fitting Results: (array([0.87736415, 0.87413397]), 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: [0.8814110638552393, 0.8806751448460091] Fitting Results: (array([0.8794235 , 0.42931313]), 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: [0.8843572190733084, 0.8814110638552393, 0.8806751448460091] Fitting Results: (array([0.87828735, 0.74501849]), array([1.64492835e-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: [1.955796545304338, 1.954439069602813] Fitting Results: (array([1.95257441, 0.40276752]), 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: [1.954439069602813, 1.9539886453044346] Fitting Results: (array([1.95322257, 0.26276406]), 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: [1.955796545304338, 1.954439069602813, 1.9539886453044346] Fitting Results: (array([1.95286498, 0.36212955]), array([1.62949962e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8794235030665309, 0.001136151551061504] Vacancy Formation Energy: [1.9532225693323897, 0.00035759373805133166] 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" 0.8794235030665309 "source-unit" "eV" "source-std-uncert-value" 0.001136151551061504 } "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" 2.8809780031442638 "source-unit" "angstrom" } "host-b" { "source-value" 2.8809780031442638 "source-unit" "angstrom" } "host-c" { "source-value" 2.8809780031442638 "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" 1.9532225693323897 "source-unit" "eV" "source-std-uncert-value" 0.00035759373805133166 } "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" 2.8809780031442638 "source-unit" "angstrom" } "host-b" { "source-value" 2.8809780031442638 "source-unit" "angstrom" } "host-c" { "source-value" 2.8809780031442638 "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" -8.200000006029505 "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" 2.8809780031442638 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8809780031442638 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8809780031442638 "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" ] } } ]