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: Zr EAM_Dynamo_Mendelev_NiZr__MO_149104665840_004 hcp [3.1883083702999997, 5.28461185323] 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 02:34:12 -1606.065035 1.0389 MDMin: 1 02:34:12 -1606.164125 0.9139 MDMin: 2 02:34:13 -1606.377024 0.5603 MDMin: 3 02:34:13 -1606.536443 0.1567 MDMin: 4 02:34:13 -1606.598500 0.0762 MDMin: 5 02:34:14 -1606.611844 0.1748 MDMin: 6 02:34:14 -1606.617053 0.0743 MDMin: 7 02:34:14 -1606.620154 0.0367 MDMin: 8 02:34:14 -1606.622447 0.0551 MDMin: 9 02:34:15 -1606.624342 0.0718 MDMin: 10 02:34:15 -1606.625398 0.1100 MDMin: 11 02:34:15 -1606.625880 0.0403 MDMin: 12 02:34:15 -1606.626465 0.0340 MDMin: 13 02:34:15 -1606.627128 0.0507 MDMin: 14 02:34:16 -1606.627729 0.0646 MDMin: 15 02:34:16 -1606.628159 0.0561 MDMin: 16 02:34:16 -1606.628447 0.0321 MDMin: 17 02:34:16 -1606.628770 0.0446 MDMin: 18 02:34:16 -1606.629091 0.0624 MDMin: 19 02:34:17 -1606.629352 0.0700 MDMin: 20 02:34:17 -1606.629513 0.0279 MDMin: 21 02:34:17 -1606.629700 0.0201 MDMin: 22 02:34:17 -1606.629925 0.0247 MDMin: 23 02:34:17 -1606.630173 0.0376 MDMin: 24 02:34:18 -1606.630375 0.0539 MDMin: 25 02:34:18 -1606.630489 0.0233 MDMin: 26 02:34:18 -1606.630606 0.0154 MDMin: 27 02:34:18 -1606.630754 0.0159 MDMin: 28 02:34:19 -1606.630923 0.0281 MDMin: 29 02:34:19 -1606.631073 0.0441 MDMin: 30 02:34:19 -1606.631159 0.0277 MDMin: 31 02:34:20 -1606.631226 0.0105 MDMin: 32 02:34:20 -1606.631316 0.0110 MDMin: 33 02:34:20 -1606.631423 0.0154 MDMin: 34 02:34:20 -1606.631537 0.0308 MDMin: 35 02:34:21 -1606.631613 0.0364 MDMin: 36 02:34:21 -1606.631650 0.0056 MDMin: 37 02:34:21 -1606.631702 0.0035 MDMin: 38 02:34:21 -1606.631772 0.0059 MDMin: 39 02:34:21 -1606.631854 0.0113 MDMin: 40 02:34:21 -1606.631934 0.0300 MDMin: 41 02:34:22 -1606.631975 0.0277 MDMin: 42 02:34:22 -1606.631989 0.0071 MDMin: 43 02:34:22 -1606.632017 0.0049 MDMin: 44 02:34:22 -1606.632054 0.0053 MDMin: 45 02:34:23 -1606.632097 0.0106 MDMin: 46 02:34:23 -1606.632139 0.0202 MDMin: 47 02:34:23 -1606.632160 0.0142 MDMin: 48 02:34:23 -1606.632173 0.0022 MDMin: 49 02:34:24 -1606.632192 0.0022 MDMin: 50 02:34:24 -1606.632217 0.0027 MDMin: 51 02:34:24 -1606.632246 0.0068 MDMin: 52 02:34:24 -1606.632276 0.0184 MDMin: 53 02:34:24 -1606.632292 0.0232 MDMin: 54 02:34:24 -1606.632297 0.0090 MDMin: 55 02:34:24 -1606.632305 0.0046 MDMin: 56 02:34:25 -1606.632317 0.0050 MDMin: 57 02:34:25 -1606.632330 0.0072 MDMin: 58 02:34:25 -1606.632343 0.0122 MDMin: 59 02:34:25 -1606.632352 0.0112 MDMin: 60 02:34:25 -1606.632358 0.0038 MDMin: 61 02:34:25 -1606.632364 0.0025 MDMin: 62 02:34:25 -1606.632372 0.0033 MDMin: 63 02:34:26 -1606.632381 0.0051 MDMin: 64 02:34:26 -1606.632389 0.0093 MDMin: 65 02:34:26 -1606.632394 0.0054 MDMin: 66 02:34:26 -1606.632397 0.0027 MDMin: 67 02:34:26 -1606.632401 0.0030 MDMin: 68 02:34:27 -1606.632406 0.0043 MDMin: 69 02:34:27 -1606.632411 0.0072 MDMin: 70 02:34:27 -1606.632414 0.0061 MDMin: 71 02:34:27 -1606.632417 0.0020 MDMin: 72 02:34:27 -1606.632419 0.0016 MDMin: 73 02:34:28 -1606.632422 0.0020 MDMin: 74 02:34:28 -1606.632425 0.0035 MDMin: 75 02:34:28 -1606.632429 0.0053 MDMin: 76 02:34:28 -1606.632430 0.0031 MDMin: 77 02:34:28 -1606.632432 0.0014 MDMin: 78 02:34:29 -1606.632433 0.0014 MDMin: 79 02:34:29 -1606.632436 0.0017 MDMin: 80 02:34:29 -1606.632437 0.0028 MDMin: 81 02:34:29 -1606.632440 0.0034 MDMin: 82 02:34:29 -1606.632440 0.0021 MDMin: 83 02:34:29 -1606.632441 0.0012 MDMin: 84 02:34:30 -1606.632442 0.0012 MDMin: 85 02:34:30 -1606.632444 0.0014 MDMin: 86 02:34:30 -1606.632444 0.0019 MDMin: 87 02:34:30 -1606.632446 0.0020 MDMin: 88 02:34:30 -1606.632446 0.0016 MDMin: 89 02:34:31 -1606.632447 0.0012 MDMin: 90 02:34:31 -1606.632447 0.0012 MDMin: 91 02:34:31 -1606.632448 0.0012 MDMin: 92 02:34:31 -1606.632448 0.0012 MDMin: 93 02:34:32 -1606.632449 0.0012 MDMin: 94 02:34:32 -1606.632449 0.0012 MDMin: 95 02:34:32 -1606.632450 0.0012 MDMin: 96 02:34:32 -1606.632450 0.0012 MDMin: 97 02:34:32 -1606.632450 0.0012 MDMin: 98 02:34:33 -1606.632450 0.0012 MDMin: 99 02:34:33 -1606.632451 0.0012 MDMin: 100 02:34:33 -1606.632451 0.0012 MDMin: 101 02:34:33 -1606.632451 0.0012 MDMin: 102 02:34:33 -1606.632451 0.0012 MDMin: 103 02:34:34 -1606.632451 0.0012 MDMin: 104 02:34:34 -1606.632451 0.0011 MDMin: 105 02:34:34 -1606.632452 0.0011 MDMin: 106 02:34:34 -1606.632451 0.0011 MDMin: 107 02:34:34 -1606.632452 0.0011 MDMin: 108 02:34:35 -1606.632451 0.0011 MDMin: 109 02:34:35 -1606.632452 0.0011 MDMin: 110 02:34:35 -1606.632451 0.0011 MDMin: 111 02:34:35 -1606.632452 0.0011 MDMin: 112 02:34:35 -1606.632451 0.0011 MDMin: 113 02:34:36 -1606.632452 0.0011 MDMin: 114 02:34:36 -1606.632451 0.0011 MDMin: 115 02:34:36 -1606.632451 0.0011 MDMin: 116 02:34:36 -1606.632451 0.0011 MDMin: 117 02:34:37 -1606.632451 0.0011 MDMin: 118 02:34:37 -1606.632451 0.0011 MDMin: 119 02:34:37 -1606.632451 0.0010 MDMin: 120 02:34:37 -1606.632451 0.0010 MDMin: 121 02:34:37 -1606.632451 0.0010 MDMin: 122 02:34:37 -1606.632451 0.0010 MDMin: 123 02:34:38 -1606.632451 0.0010 MDMin: 124 02:34:38 -1606.632451 0.0010 MDMin: 125 02:34:38 -1606.632451 0.0010 MDMin: 126 02:34:38 -1606.632450 0.0010 MDMin: 127 02:34:38 -1606.632451 0.0008 Optimization terminated successfully. Current function value: 1606.629358 Iterations: 15 Function evaluations: 30 Formation Energy: 2.26164430815 Migration Energy: 1.12229905168 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 02:34:42 -2782.861475 1.0401 MDMin: 1 02:34:43 -2782.960728 0.9150 MDMin: 2 02:34:43 -2783.173994 0.5608 MDMin: 3 02:34:44 -2783.333534 0.1567 MDMin: 4 02:34:44 -2783.394209 0.0747 MDMin: 5 02:34:45 -2783.406120 0.1631 MDMin: 6 02:34:45 -2783.410893 0.0742 MDMin: 7 02:34:45 -2783.414056 0.0325 MDMin: 8 02:34:46 -2783.416434 0.0385 MDMin: 9 02:34:46 -2783.418560 0.0704 MDMin: 10 02:34:46 -2783.419903 0.1367 MDMin: 11 02:34:47 -2783.420394 0.0513 MDMin: 12 02:34:47 -2783.420975 0.0350 MDMin: 13 02:34:47 -2783.421620 0.0432 MDMin: 14 02:34:48 -2783.422256 0.0514 MDMin: 15 02:34:48 -2783.422746 0.0523 MDMin: 16 02:34:48 -2783.423057 0.0476 MDMin: 17 02:34:49 -2783.423327 0.0498 MDMin: 18 02:34:49 -2783.423606 0.0498 MDMin: 19 02:34:50 -2783.423844 0.0497 MDMin: 20 02:34:50 -2783.424049 0.0361 MDMin: 21 02:34:50 -2783.424232 0.0277 MDMin: 22 02:34:51 -2783.424435 0.0301 MDMin: 23 02:34:51 -2783.424629 0.0344 MDMin: 24 02:34:51 -2783.424808 0.0389 MDMin: 25 02:34:52 -2783.424942 0.0294 MDMin: 26 02:34:52 -2783.425071 0.0232 MDMin: 27 02:34:52 -2783.425203 0.0220 MDMin: 28 02:34:53 -2783.425345 0.0283 MDMin: 29 02:34:53 -2783.425469 0.0319 MDMin: 30 02:34:53 -2783.425567 0.0263 MDMin: 31 02:34:54 -2783.425652 0.0176 MDMin: 32 02:34:54 -2783.425745 0.0176 MDMin: 33 02:34:54 -2783.425845 0.0210 MDMin: 34 02:34:54 -2783.425939 0.0274 MDMin: 35 02:34:55 -2783.426012 0.0231 MDMin: 36 02:34:55 -2783.426071 0.0152 MDMin: 37 02:34:56 -2783.426136 0.0127 MDMin: 38 02:34:56 -2783.426207 0.0162 MDMin: 39 02:34:57 -2783.426280 0.0215 MDMin: 40 02:34:57 -2783.426336 0.0223 MDMin: 41 02:34:57 -2783.426380 0.0127 MDMin: 42 02:34:57 -2783.426423 0.0103 MDMin: 43 02:34:58 -2783.426477 0.0115 MDMin: 44 02:34:58 -2783.426530 0.0173 MDMin: 45 02:34:58 -2783.426579 0.0207 MDMin: 46 02:34:59 -2783.426609 0.0132 MDMin: 47 02:34:59 -2783.426641 0.0084 MDMin: 48 02:35:00 -2783.426676 0.0095 MDMin: 49 02:35:00 -2783.426719 0.0134 MDMin: 50 02:35:01 -2783.426755 0.0199 MDMin: 51 02:35:01 -2783.426782 0.0153 MDMin: 52 02:35:01 -2783.426803 0.0087 MDMin: 53 02:35:01 -2783.426828 0.0077 MDMin: 54 02:35:01 -2783.426857 0.0111 MDMin: 55 02:35:02 -2783.426887 0.0173 MDMin: 56 02:35:02 -2783.426910 0.0191 MDMin: 57 02:35:02 -2783.426925 0.0082 MDMin: 58 02:35:03 -2783.426941 0.0064 MDMin: 59 02:35:03 -2783.426962 0.0079 MDMin: 60 02:35:03 -2783.426985 0.0135 MDMin: 61 02:35:04 -2783.427004 0.0185 MDMin: 62 02:35:04 -2783.427016 0.0090 MDMin: 63 02:35:04 -2783.427027 0.0050 MDMin: 64 02:35:05 -2783.427041 0.0056 MDMin: 65 02:35:05 -2783.427057 0.0085 MDMin: 66 02:35:05 -2783.427074 0.0141 MDMin: 67 02:35:05 -2783.427084 0.0111 MDMin: 68 02:35:06 -2783.427092 0.0043 MDMin: 69 02:35:06 -2783.427101 0.0033 MDMin: 70 02:35:07 -2783.427113 0.0048 MDMin: 71 02:35:07 -2783.427125 0.0084 MDMin: 72 02:35:07 -2783.427137 0.0128 MDMin: 73 02:35:07 -2783.427143 0.0053 MDMin: 74 02:35:08 -2783.427149 0.0030 MDMin: 75 02:35:08 -2783.427156 0.0030 MDMin: 76 02:35:08 -2783.427165 0.0049 MDMin: 77 02:35:08 -2783.427174 0.0085 MDMin: 78 02:35:09 -2783.427181 0.0093 MDMin: 79 02:35:09 -2783.427185 0.0028 MDMin: 80 02:35:09 -2783.427190 0.0020 MDMin: 81 02:35:10 -2783.427195 0.0022 MDMin: 82 02:35:10 -2783.427202 0.0037 MDMin: 83 02:35:10 -2783.427209 0.0059 MDMin: 84 02:35:11 -2783.427214 0.0062 MDMin: 85 02:35:11 -2783.427216 0.0033 MDMin: 86 02:35:12 -2783.427219 0.0026 MDMin: 87 02:35:12 -2783.427223 0.0035 MDMin: 88 02:35:12 -2783.427226 0.0051 MDMin: 89 02:35:13 -2783.427229 0.0058 MDMin: 90 02:35:13 -2783.427232 0.0027 MDMin: 91 02:35:13 -2783.427233 0.0019 MDMin: 92 02:35:14 -2783.427236 0.0021 MDMin: 93 02:35:14 -2783.427238 0.0030 MDMin: 94 02:35:15 -2783.427241 0.0043 MDMin: 95 02:35:15 -2783.427243 0.0034 MDMin: 96 02:35:16 -2783.427245 0.0020 MDMin: 97 02:35:16 -2783.427246 0.0016 MDMin: 98 02:35:16 -2783.427248 0.0020 MDMin: 99 02:35:16 -2783.427250 0.0027 MDMin: 100 02:35:16 -2783.427252 0.0034 MDMin: 101 02:35:17 -2783.427253 0.0024 MDMin: 102 02:35:17 -2783.427254 0.0017 MDMin: 103 02:35:17 -2783.427255 0.0015 MDMin: 104 02:35:17 -2783.427257 0.0018 MDMin: 105 02:35:18 -2783.427258 0.0022 MDMin: 106 02:35:18 -2783.427259 0.0025 MDMin: 107 02:35:18 -2783.427260 0.0019 MDMin: 108 02:35:19 -2783.427261 0.0015 MDMin: 109 02:35:19 -2783.427261 0.0013 MDMin: 110 02:35:19 -2783.427262 0.0015 MDMin: 111 02:35:19 -2783.427263 0.0016 MDMin: 112 02:35:20 -2783.427264 0.0017 MDMin: 113 02:35:20 -2783.427264 0.0015 MDMin: 114 02:35:21 -2783.427265 0.0013 MDMin: 115 02:35:21 -2783.427265 0.0012 MDMin: 116 02:35:21 -2783.427266 0.0012 MDMin: 117 02:35:22 -2783.427266 0.0012 MDMin: 118 02:35:22 -2783.427266 0.0012 MDMin: 119 02:35:22 -2783.427267 0.0012 MDMin: 120 02:35:23 -2783.427267 0.0012 MDMin: 121 02:35:23 -2783.427268 0.0012 MDMin: 122 02:35:24 -2783.427268 0.0012 MDMin: 123 02:35:24 -2783.427268 0.0012 MDMin: 124 02:35:24 -2783.427268 0.0012 MDMin: 125 02:35:25 -2783.427268 0.0012 MDMin: 126 02:35:25 -2783.427269 0.0012 MDMin: 127 02:35:26 -2783.427269 0.0012 MDMin: 128 02:35:26 -2783.427269 0.0012 MDMin: 129 02:35:27 -2783.427269 0.0012 MDMin: 130 02:35:27 -2783.427269 0.0012 MDMin: 131 02:35:27 -2783.427269 0.0011 MDMin: 132 02:35:28 -2783.427269 0.0011 MDMin: 133 02:35:28 -2783.427269 0.0011 MDMin: 134 02:35:28 -2783.427269 0.0011 MDMin: 135 02:35:28 -2783.427269 0.0011 MDMin: 136 02:35:29 -2783.427269 0.0011 MDMin: 137 02:35:29 -2783.427269 0.0011 MDMin: 138 02:35:29 -2783.427269 0.0011 MDMin: 139 02:35:30 -2783.427269 0.0011 MDMin: 140 02:35:30 -2783.427269 0.0011 MDMin: 141 02:35:30 -2783.427269 0.0011 MDMin: 142 02:35:30 -2783.427269 0.0011 MDMin: 143 02:35:31 -2783.427269 0.0011 MDMin: 144 02:35:31 -2783.427269 0.0011 MDMin: 145 02:35:31 -2783.427269 0.0011 MDMin: 146 02:35:32 -2783.427269 0.0011 MDMin: 147 02:35:32 -2783.427269 0.0011 MDMin: 148 02:35:32 -2783.427269 0.0011 MDMin: 149 02:35:33 -2783.427269 0.0011 MDMin: 150 02:35:33 -2783.427268 0.0011 MDMin: 151 02:35:34 -2783.427268 0.0010 MDMin: 152 02:35:34 -2783.427268 0.0010 MDMin: 153 02:35:34 -2783.427268 0.0010 MDMin: 154 02:35:35 -2783.427268 0.0010 MDMin: 155 02:35:35 -2783.427268 0.0010 MDMin: 156 02:35:36 -2783.427268 0.0010 MDMin: 157 02:35:36 -2783.427268 0.0010 MDMin: 158 02:35:36 -2783.427268 0.0010 MDMin: 159 02:35:37 -2783.427268 0.0010 MDMin: 160 02:35:37 -2783.427267 0.0010 MDMin: 161 02:35:37 -2783.427267 0.0010 MDMin: 162 02:35:38 -2783.427267 0.0010 MDMin: 163 02:35:38 -2783.427267 0.0010 MDMin: 164 02:35:38 -2783.427267 0.0010 MDMin: 165 02:35:39 -2783.427267 0.0010 MDMin: 166 02:35:39 -2783.427267 0.0010 MDMin: 167 02:35:40 -2783.427267 0.0010 MDMin: 168 02:35:40 -2783.427267 0.0010 MDMin: 169 02:35:41 -2783.427267 0.0010 MDMin: 170 02:35:41 -2783.427266 0.0010 MDMin: 171 02:35:41 -2783.427267 0.0010 MDMin: 172 02:35:42 -2783.427266 0.0010 MDMin: 173 02:35:42 -2783.427266 0.0010 MDMin: 174 02:35:42 -2783.427266 0.0010 MDMin: 175 02:35:42 -2783.427266 0.0010 MDMin: 176 02:35:43 -2783.427266 0.0010 Optimization terminated successfully. Current function value: 2783.424191 Iterations: 15 Function evaluations: 30 Formation Energy: 2.26079365109 Migration Energy: 1.12518785491 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 02:35:49 -4425.204237 1.0404 MDMin: 1 02:35:49 -4425.303546 0.9152 MDMin: 2 02:35:50 -4425.516931 0.5609 MDMin: 3 02:35:50 -4425.676548 0.1566 MDMin: 4 02:35:50 -4425.736898 0.0746 MDMin: 5 02:35:51 -4425.748033 0.1626 MDMin: 6 02:35:51 -4425.752338 0.0824 MDMin: 7 02:35:52 -4425.755514 0.0371 MDMin: 8 02:35:52 -4425.757764 0.0403 MDMin: 9 02:35:52 -4425.759882 0.0641 MDMin: 10 02:35:53 -4425.761403 0.1207 MDMin: 11 02:35:54 -4425.761970 0.0680 MDMin: 12 02:35:54 -4425.762482 0.0277 MDMin: 13 02:35:54 -4425.763100 0.0230 MDMin: 14 02:35:55 -4425.763788 0.0329 MDMin: 15 02:35:55 -4425.764432 0.0874 MDMin: 16 02:35:56 -4425.764802 0.1025 MDMin: 17 02:35:56 -4425.764955 0.0143 MDMin: 18 02:35:56 -4425.765210 0.0076 MDMin: 19 02:35:57 -4425.765547 0.0081 MDMin: 20 02:35:57 -4425.765944 0.0232 MDMin: 21 02:35:58 -4425.766340 0.0715 MDMin: 22 02:35:58 -4425.766553 0.1100 MDMin: 23 02:35:59 -4425.766584 0.0654 MDMin: 24 02:35:59 -4425.766680 0.0247 MDMin: 25 02:35:59 -4425.766787 0.0128 MDMin: 26 02:36:00 -4425.766922 0.0146 MDMin: 27 02:36:00 -4425.767086 0.0220 MDMin: 28 02:36:01 -4425.767242 0.0402 MDMin: 29 02:36:01 -4425.767346 0.0367 MDMin: 30 02:36:02 -4425.767405 0.0087 MDMin: 31 02:36:02 -4425.767487 0.0057 MDMin: 32 02:36:02 -4425.767594 0.0077 MDMin: 33 02:36:03 -4425.767718 0.0130 MDMin: 34 02:36:03 -4425.767842 0.0266 MDMin: 35 02:36:04 -4425.767918 0.0232 MDMin: 36 02:36:04 -4425.767952 0.0077 MDMin: 37 02:36:05 -4425.768001 0.0072 MDMin: 38 02:36:05 -4425.768067 0.0112 MDMin: 39 02:36:05 -4425.768133 0.0225 MDMin: 40 02:36:06 -4425.768183 0.0258 MDMin: 41 02:36:06 -4425.768206 0.0044 MDMin: 42 02:36:07 -4425.768242 0.0029 MDMin: 43 02:36:07 -4425.768289 0.0045 MDMin: 44 02:36:07 -4425.768347 0.0088 MDMin: 45 02:36:08 -4425.768407 0.0220 MDMin: 46 02:36:08 -4425.768442 0.0234 MDMin: 47 02:36:09 -4425.768455 0.0035 MDMin: 48 02:36:09 -4425.768479 0.0028 MDMin: 49 02:36:10 -4425.768514 0.0036 MDMin: 50 02:36:10 -4425.768555 0.0077 MDMin: 51 02:36:11 -4425.768599 0.0180 MDMin: 52 02:36:11 -4425.768624 0.0206 MDMin: 53 02:36:12 -4425.768635 0.0031 MDMin: 54 02:36:12 -4425.768653 0.0021 MDMin: 55 02:36:13 -4425.768678 0.0031 MDMin: 56 02:36:13 -4425.768709 0.0060 MDMin: 57 02:36:14 -4425.768741 0.0149 MDMin: 58 02:36:14 -4425.768762 0.0183 MDMin: 59 02:36:15 -4425.768769 0.0030 MDMin: 60 02:36:15 -4425.768782 0.0023 MDMin: 61 02:36:16 -4425.768801 0.0028 MDMin: 62 02:36:16 -4425.768822 0.0058 MDMin: 63 02:36:17 -4425.768845 0.0132 MDMin: 64 02:36:17 -4425.768859 0.0144 MDMin: 65 02:36:18 -4425.768865 0.0011 MDMin: 66 02:36:18 -4425.768875 0.0013 MDMin: 67 02:36:18 -4425.768889 0.0014 MDMin: 68 02:36:19 -4425.768906 0.0016 MDMin: 69 02:36:19 -4425.768926 0.0036 MDMin: 70 02:36:19 -4425.768946 0.0111 MDMin: 71 02:36:20 -4425.768958 0.0149 MDMin: 72 02:36:20 -4425.768960 0.0067 MDMin: 73 02:36:20 -4425.768965 0.0030 MDMin: 74 02:36:21 -4425.768973 0.0027 MDMin: 75 02:36:22 -4425.768981 0.0037 MDMin: 76 02:36:22 -4425.768991 0.0066 MDMin: 77 02:36:23 -4425.768999 0.0085 MDMin: 78 02:36:23 -4425.769004 0.0035 MDMin: 79 02:36:23 -4425.769008 0.0025 MDMin: 80 02:36:24 -4425.769015 0.0031 MDMin: 81 02:36:24 -4425.769021 0.0056 MDMin: 82 02:36:25 -4425.769028 0.0090 MDMin: 83 02:36:26 -4425.769032 0.0069 MDMin: 84 02:36:26 -4425.769036 0.0032 MDMin: 85 02:36:27 -4425.769040 0.0030 MDMin: 86 02:36:27 -4425.769045 0.0039 MDMin: 87 02:36:28 -4425.769050 0.0061 MDMin: 88 02:36:29 -4425.769054 0.0069 MDMin: 89 02:36:29 -4425.769057 0.0032 MDMin: 90 02:36:30 -4425.769060 0.0023 MDMin: 91 02:36:30 -4425.769063 0.0026 MDMin: 92 02:36:30 -4425.769068 0.0040 MDMin: 93 02:36:31 -4425.769071 0.0057 MDMin: 94 02:36:31 -4425.769075 0.0045 MDMin: 95 02:36:32 -4425.769077 0.0023 MDMin: 96 02:36:32 -4425.769079 0.0021 MDMin: 97 02:36:33 -4425.769082 0.0026 MDMin: 98 02:36:34 -4425.769085 0.0039 MDMin: 99 02:36:34 -4425.769088 0.0047 MDMin: 100 02:36:35 -4425.769090 0.0031 MDMin: 101 02:36:35 -4425.769092 0.0019 MDMin: 102 02:36:36 -4425.769094 0.0020 MDMin: 103 02:36:36 -4425.769096 0.0026 MDMin: 104 02:36:37 -4425.769099 0.0036 MDMin: 105 02:36:38 -4425.769100 0.0035 MDMin: 106 02:36:38 -4425.769102 0.0023 MDMin: 107 02:36:38 -4425.769103 0.0017 MDMin: 108 02:36:39 -4425.769105 0.0019 MDMin: 109 02:36:39 -4425.769106 0.0025 MDMin: 110 02:36:39 -4425.769108 0.0030 MDMin: 111 02:36:40 -4425.769110 0.0027 MDMin: 112 02:36:41 -4425.769111 0.0019 MDMin: 113 02:36:41 -4425.769112 0.0017 MDMin: 114 02:36:42 -4425.769113 0.0018 MDMin: 115 02:36:43 -4425.769114 0.0022 MDMin: 116 02:36:43 -4425.769115 0.0024 MDMin: 117 02:36:44 -4425.769116 0.0021 MDMin: 118 02:36:44 -4425.769117 0.0017 MDMin: 119 02:36:45 -4425.769118 0.0016 MDMin: 120 02:36:45 -4425.769119 0.0016 MDMin: 121 02:36:46 -4425.769120 0.0018 MDMin: 122 02:36:46 -4425.769121 0.0019 MDMin: 123 02:36:47 -4425.769121 0.0017 MDMin: 124 02:36:47 -4425.769122 0.0015 MDMin: 125 02:36:48 -4425.769122 0.0014 MDMin: 126 02:36:49 -4425.769123 0.0014 MDMin: 127 02:36:49 -4425.769124 0.0015 MDMin: 128 02:36:50 -4425.769124 0.0015 MDMin: 129 02:36:50 -4425.769125 0.0014 MDMin: 130 02:36:51 -4425.769125 0.0013 MDMin: 131 02:36:52 -4425.769126 0.0012 MDMin: 132 02:36:52 -4425.769126 0.0012 MDMin: 133 02:36:53 -4425.769126 0.0012 MDMin: 134 02:36:53 -4425.769127 0.0012 MDMin: 135 02:36:54 -4425.769127 0.0012 MDMin: 136 02:36:55 -4425.769127 0.0012 MDMin: 137 02:36:55 -4425.769128 0.0012 MDMin: 138 02:36:56 -4425.769128 0.0012 MDMin: 139 02:36:56 -4425.769128 0.0012 MDMin: 140 02:36:57 -4425.769128 0.0012 MDMin: 141 02:36:58 -4425.769129 0.0012 MDMin: 142 02:36:58 -4425.769129 0.0012 MDMin: 143 02:36:59 -4425.769129 0.0012 MDMin: 144 02:36:59 -4425.769129 0.0012 MDMin: 145 02:37:00 -4425.769129 0.0012 MDMin: 146 02:37:00 -4425.769129 0.0012 MDMin: 147 02:37:01 -4425.769130 0.0012 MDMin: 148 02:37:02 -4425.769130 0.0012 MDMin: 149 02:37:02 -4425.769130 0.0012 MDMin: 150 02:37:03 -4425.769130 0.0011 MDMin: 151 02:37:03 -4425.769130 0.0011 MDMin: 152 02:37:03 -4425.769130 0.0011 MDMin: 153 02:37:04 -4425.769130 0.0011 MDMin: 154 02:37:05 -4425.769130 0.0011 MDMin: 155 02:37:05 -4425.769130 0.0011 MDMin: 156 02:37:06 -4425.769130 0.0011 MDMin: 157 02:37:06 -4425.769130 0.0011 MDMin: 158 02:37:07 -4425.769130 0.0011 MDMin: 159 02:37:07 -4425.769130 0.0011 MDMin: 160 02:37:08 -4425.769130 0.0011 MDMin: 161 02:37:08 -4425.769130 0.0011 MDMin: 162 02:37:09 -4425.769130 0.0011 MDMin: 163 02:37:09 -4425.769130 0.0011 MDMin: 164 02:37:10 -4425.769130 0.0011 MDMin: 165 02:37:10 -4425.769130 0.0011 MDMin: 166 02:37:11 -4425.769130 0.0011 MDMin: 167 02:37:11 -4425.769130 0.0011 MDMin: 168 02:37:12 -4425.769130 0.0011 MDMin: 169 02:37:13 -4425.769129 0.0011 MDMin: 170 02:37:13 -4425.769129 0.0011 MDMin: 171 02:37:13 -4425.769129 0.0011 MDMin: 172 02:37:14 -4425.769129 0.0011 MDMin: 173 02:37:14 -4425.769129 0.0011 MDMin: 174 02:37:15 -4425.769129 0.0011 MDMin: 175 02:37:16 -4425.769129 0.0011 MDMin: 176 02:37:16 -4425.769129 0.0010 MDMin: 177 02:37:17 -4425.769129 0.0010 MDMin: 178 02:37:17 -4425.769129 0.0010 MDMin: 179 02:37:18 -4425.769129 0.0010 MDMin: 180 02:37:18 -4425.769129 0.0010 MDMin: 181 02:37:19 -4425.769129 0.0010 MDMin: 182 02:37:19 -4425.769128 0.0010 MDMin: 183 02:37:20 -4425.769128 0.0010 MDMin: 184 02:37:20 -4425.769128 0.0010 MDMin: 185 02:37:21 -4425.769128 0.0010 MDMin: 186 02:37:22 -4425.769128 0.0010 MDMin: 187 02:37:22 -4425.769128 0.0010 MDMin: 188 02:37:23 -4425.769128 0.0010 MDMin: 189 02:37:23 -4425.769128 0.0010 MDMin: 190 02:37:24 -4425.769128 0.0010 MDMin: 191 02:37:25 -4425.769128 0.0010 MDMin: 192 02:37:25 -4425.769128 0.0010 MDMin: 193 02:37:26 -4425.769127 0.0010 MDMin: 194 02:37:27 -4425.769127 0.0010 MDMin: 195 02:37:27 -4425.769127 0.0010 MDMin: 196 02:37:28 -4425.769127 0.0010 MDMin: 197 02:37:28 -4425.769127 0.0010 MDMin: 198 02:37:29 -4425.769127 0.0010 MDMin: 199 02:37:29 -4425.769127 0.0010 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4425.766057 Iterations: 15 Function evaluations: 30 Formation Energy: 2.26040680608 Migration Energy: 1.12659377472 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.1222990516810114, 2.2616443081481066] [6, 1.1251878549132925, 2.2607936510894433] [7, 1.1265937747230055, 2.26040680607548] [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: [1.1222990516810114, 1.1251878549132925] Fitting Results: (array([ 1.12915599, -0.85711744]), 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: [1.1251878549132925, 1.1265937747230055] Fitting Results: (array([ 1.12898495, -0.82017155]), 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: [1.1222990516810114, 1.1251878549132925, 1.1265937747230055] Fitting Results: (array([ 1.12907931, -0.84639338]), array([1.13477319e-09]), 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: [2.2616443081481066, 2.2607936510894433] Fitting Results: (array([2.25962517, 0.25239275]), 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: [2.2607936510894433, 2.26040680607548] Fitting Results: (array([2.25974886, 0.22567381]), 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: [2.2616443081481066, 2.2607936510894433, 2.26040680607548] Fitting Results: (array([2.25968062, 0.24463721]), array([5.9349277e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.12898494542299, 9.571018188444314e-05] Vacancy Formation Energy: [2.259748864949369, 6.917458733031356e-05] FIRE Uncertainty: 1.13026981126e-05 [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" 1.12898494542299 "source-unit" "eV" "source-std-uncert-value" 9.571018188444314e-05 } "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" 3.1883083702999997 "source-unit" "angstrom" } "host-b" { "source-value" 3.1883083702999993 "source-unit" "angstrom" } "host-c" { "source-value" 5.28461185323 "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" [ "Zr" ] } } { "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" 2.259748864949369 "source-unit" "eV" "source-std-uncert-value" 6.917458733031356e-05 } "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" 3.1883083702999997 "source-unit" "angstrom" } "host-b" { "source-value" 3.1883083702999993 "source-unit" "angstrom" } "host-c" { "source-value" 5.28461185323 "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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" -12.93183374510519 "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" 3.1883083702999997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1883083702999993 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.28461185323 "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" [ "Zr" ] } } ]