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: Cs Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Cs__MO_999639780744_001 bcc [6.09959861636] 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 22:42:28 -196.690205 0.1013 MDMin: 1 22:42:28 -196.691672 0.1000 MDMin: 2 22:42:29 -196.695934 0.0962 MDMin: 3 22:42:29 -196.702596 0.0900 MDMin: 4 22:42:29 -196.711066 0.0818 MDMin: 5 22:42:29 -196.720640 0.0720 MDMin: 6 22:42:30 -196.730615 0.0613 MDMin: 7 22:42:30 -196.740398 0.0504 MDMin: 8 22:42:30 -196.749574 0.0399 MDMin: 9 22:42:30 -196.757936 0.0307 MDMin: 10 22:42:31 -196.765439 0.0249 MDMin: 11 22:42:31 -196.772117 0.0201 MDMin: 12 22:42:31 -196.778007 0.0171 MDMin: 13 22:42:31 -196.783138 0.0147 MDMin: 14 22:42:32 -196.787536 0.0123 MDMin: 15 22:42:32 -196.791234 0.0102 MDMin: 16 22:42:32 -196.794253 0.0085 MDMin: 17 22:42:33 -196.796652 0.0070 MDMin: 18 22:42:33 -196.798467 0.0060 MDMin: 19 22:42:33 -196.799756 0.0052 MDMin: 20 22:42:33 -196.800598 0.0047 MDMin: 21 22:42:34 -196.801047 0.0051 MDMin: 22 22:42:34 -196.801105 0.0063 MDMin: 23 22:42:34 -196.801110 0.0063 MDMin: 24 22:42:34 -196.801125 0.0061 MDMin: 25 22:42:35 -196.801148 0.0059 MDMin: 26 22:42:35 -196.801175 0.0057 MDMin: 27 22:42:35 -196.801204 0.0054 MDMin: 28 22:42:35 -196.801231 0.0051 MDMin: 29 22:42:36 -196.801255 0.0048 MDMin: 30 22:42:36 -196.801274 0.0046 MDMin: 31 22:42:36 -196.801292 0.0046 MDMin: 32 22:42:37 -196.801308 0.0047 MDMin: 33 22:42:37 -196.801323 0.0047 MDMin: 34 22:42:37 -196.801339 0.0047 MDMin: 35 22:42:37 -196.801355 0.0047 MDMin: 36 22:42:38 -196.801370 0.0047 MDMin: 37 22:42:38 -196.801386 0.0047 MDMin: 38 22:42:38 -196.801401 0.0047 MDMin: 39 22:42:38 -196.801416 0.0047 MDMin: 40 22:42:39 -196.801430 0.0047 MDMin: 41 22:42:39 -196.801444 0.0047 MDMin: 42 22:42:39 -196.801457 0.0047 MDMin: 43 22:42:39 -196.801470 0.0047 MDMin: 44 22:42:40 -196.801482 0.0047 MDMin: 45 22:42:40 -196.801494 0.0046 MDMin: 46 22:42:40 -196.801505 0.0046 MDMin: 47 22:42:41 -196.801515 0.0046 MDMin: 48 22:42:41 -196.801524 0.0046 MDMin: 49 22:42:41 -196.801533 0.0046 MDMin: 50 22:42:41 -196.801542 0.0045 MDMin: 51 22:42:42 -196.801550 0.0045 MDMin: 52 22:42:42 -196.801557 0.0045 MDMin: 53 22:42:42 -196.801564 0.0044 MDMin: 54 22:42:42 -196.801570 0.0044 MDMin: 55 22:42:43 -196.801576 0.0044 MDMin: 56 22:42:43 -196.801581 0.0043 MDMin: 57 22:42:43 -196.801586 0.0042 MDMin: 58 22:42:43 -196.801590 0.0042 MDMin: 59 22:42:44 -196.801595 0.0041 MDMin: 60 22:42:44 -196.801599 0.0040 MDMin: 61 22:42:44 -196.801603 0.0040 MDMin: 62 22:42:44 -196.801607 0.0039 MDMin: 63 22:42:45 -196.801610 0.0038 MDMin: 64 22:42:45 -196.801613 0.0037 MDMin: 65 22:42:45 -196.801616 0.0035 MDMin: 66 22:42:46 -196.801619 0.0035 MDMin: 67 22:42:46 -196.801622 0.0033 MDMin: 68 22:42:46 -196.801624 0.0033 MDMin: 69 22:42:47 -196.801626 0.0031 MDMin: 70 22:42:47 -196.801627 0.0030 MDMin: 71 22:42:47 -196.801628 0.0030 MDMin: 72 22:42:47 -196.801629 0.0029 MDMin: 73 22:42:48 -196.801630 0.0028 MDMin: 74 22:42:48 -196.801631 0.0028 MDMin: 75 22:42:48 -196.801632 0.0027 MDMin: 76 22:42:48 -196.801633 0.0027 MDMin: 77 22:42:49 -196.801634 0.0027 MDMin: 78 22:42:49 -196.801635 0.0026 MDMin: 79 22:42:49 -196.801636 0.0026 MDMin: 80 22:42:49 -196.801637 0.0026 MDMin: 81 22:42:50 -196.801638 0.0026 MDMin: 82 22:42:50 -196.801639 0.0025 MDMin: 83 22:42:50 -196.801639 0.0025 MDMin: 84 22:42:50 -196.801640 0.0025 MDMin: 85 22:42:51 -196.801641 0.0024 MDMin: 86 22:42:51 -196.801642 0.0024 MDMin: 87 22:42:51 -196.801643 0.0024 MDMin: 88 22:42:51 -196.801644 0.0024 MDMin: 89 22:42:52 -196.801645 0.0023 MDMin: 90 22:42:52 -196.801646 0.0023 MDMin: 91 22:42:52 -196.801646 0.0022 MDMin: 92 22:42:52 -196.801647 0.0022 MDMin: 93 22:42:53 -196.801648 0.0022 MDMin: 94 22:42:53 -196.801648 0.0021 MDMin: 95 22:42:53 -196.801649 0.0021 MDMin: 96 22:42:53 -196.801649 0.0021 MDMin: 97 22:42:54 -196.801650 0.0020 MDMin: 98 22:42:54 -196.801651 0.0020 MDMin: 99 22:42:54 -196.801651 0.0020 MDMin: 100 22:42:54 -196.801651 0.0019 MDMin: 101 22:42:55 -196.801652 0.0019 MDMin: 102 22:42:55 -196.801652 0.0020 MDMin: 103 22:42:55 -196.801652 0.0020 MDMin: 104 22:42:55 -196.801652 0.0021 MDMin: 105 22:42:56 -196.801653 0.0021 MDMin: 106 22:42:56 -196.801653 0.0022 MDMin: 107 22:42:56 -196.801653 0.0022 MDMin: 108 22:42:56 -196.801653 0.0023 MDMin: 109 22:42:57 -196.801653 0.0023 MDMin: 110 22:42:57 -196.801654 0.0024 MDMin: 111 22:42:57 -196.801654 0.0024 MDMin: 112 22:42:57 -196.801654 0.0025 MDMin: 113 22:42:58 -196.801654 0.0025 MDMin: 114 22:42:58 -196.801654 0.0026 MDMin: 115 22:42:58 -196.801654 0.0026 MDMin: 116 22:42:58 -196.801655 0.0026 MDMin: 117 22:42:59 -196.801654 0.0026 MDMin: 118 22:42:59 -196.801655 0.0026 MDMin: 119 22:42:59 -196.801655 0.0026 MDMin: 120 22:43:00 -196.801655 0.0026 MDMin: 121 22:43:00 -196.801655 0.0026 MDMin: 122 22:43:00 -196.801655 0.0025 MDMin: 123 22:43:00 -196.801655 0.0025 MDMin: 124 22:43:01 -196.801655 0.0024 MDMin: 125 22:43:01 -196.801655 0.0023 MDMin: 126 22:43:01 -196.801655 0.0023 MDMin: 127 22:43:01 -196.801655 0.0021 MDMin: 128 22:43:02 -196.801655 0.0021 MDMin: 129 22:43:02 -196.801655 0.0020 MDMin: 130 22:43:02 -196.801655 0.0019 MDMin: 131 22:43:02 -196.801655 0.0018 MDMin: 132 22:43:03 -196.801655 0.0018 MDMin: 133 22:43:03 -196.801655 0.0017 MDMin: 134 22:43:03 -196.801655 0.0016 MDMin: 135 22:43:03 -196.801654 0.0015 MDMin: 136 22:43:04 -196.801654 0.0015 MDMin: 137 22:43:04 -196.801654 0.0015 MDMin: 138 22:43:04 -196.801654 0.0015 MDMin: 139 22:43:04 -196.801654 0.0015 MDMin: 140 22:43:05 -196.801654 0.0015 MDMin: 141 22:43:05 -196.801654 0.0015 MDMin: 142 22:43:05 -196.801653 0.0015 MDMin: 143 22:43:05 -196.801653 0.0015 MDMin: 144 22:43:06 -196.801653 0.0015 MDMin: 145 22:43:06 -196.801653 0.0015 MDMin: 146 22:43:06 -196.801652 0.0015 MDMin: 147 22:43:06 -196.801652 0.0015 MDMin: 148 22:43:07 -196.801652 0.0015 MDMin: 149 22:43:07 -196.801651 0.0015 MDMin: 150 22:43:07 -196.801651 0.0015 MDMin: 151 22:43:08 -196.801651 0.0015 MDMin: 152 22:43:08 -196.801650 0.0015 MDMin: 153 22:43:08 -196.801650 0.0015 MDMin: 154 22:43:09 -196.801649 0.0015 MDMin: 155 22:43:09 -196.801649 0.0015 MDMin: 156 22:43:09 -196.801649 0.0016 MDMin: 157 22:43:09 -196.801649 0.0016 MDMin: 158 22:43:10 -196.801648 0.0017 MDMin: 159 22:43:10 -196.801648 0.0018 MDMin: 160 22:43:11 -196.801648 0.0018 MDMin: 161 22:43:11 -196.801647 0.0019 MDMin: 162 22:43:11 -196.801647 0.0019 MDMin: 163 22:43:11 -196.801647 0.0020 MDMin: 164 22:43:12 -196.801647 0.0021 MDMin: 165 22:43:12 -196.801646 0.0021 MDMin: 166 22:43:12 -196.801646 0.0022 MDMin: 167 22:43:12 -196.801646 0.0023 MDMin: 168 22:43:13 -196.801646 0.0023 MDMin: 169 22:43:13 -196.801645 0.0024 MDMin: 170 22:43:13 -196.801645 0.0025 MDMin: 171 22:43:13 -196.801645 0.0025 MDMin: 172 22:43:13 -196.801645 0.0026 MDMin: 173 22:43:14 -196.801644 0.0027 MDMin: 174 22:43:14 -196.801644 0.0027 MDMin: 175 22:43:14 -196.801644 0.0028 MDMin: 176 22:43:14 -196.801644 0.0029 MDMin: 177 22:43:15 -196.801643 0.0029 MDMin: 178 22:43:15 -196.801643 0.0030 MDMin: 179 22:43:15 -196.801643 0.0030 MDMin: 180 22:43:15 -196.801643 0.0031 MDMin: 181 22:43:16 -196.801642 0.0031 MDMin: 182 22:43:16 -196.801642 0.0031 MDMin: 183 22:43:16 -196.801642 0.0031 MDMin: 184 22:43:16 -196.801642 0.0031 MDMin: 185 22:43:17 -196.801641 0.0031 MDMin: 186 22:43:17 -196.801641 0.0031 MDMin: 187 22:43:17 -196.801641 0.0031 MDMin: 188 22:43:17 -196.801640 0.0030 MDMin: 189 22:43:17 -196.801640 0.0030 MDMin: 190 22:43:18 -196.801640 0.0029 MDMin: 191 22:43:18 -196.801640 0.0028 MDMin: 192 22:43:18 -196.801640 0.0027 MDMin: 193 22:43:18 -196.801640 0.0027 MDMin: 194 22:43:19 -196.801639 0.0026 MDMin: 195 22:43:19 -196.801639 0.0025 MDMin: 196 22:43:19 -196.801639 0.0024 MDMin: 197 22:43:19 -196.801639 0.0023 MDMin: 198 22:43:19 -196.801639 0.0022 MDMin: 199 22:43:20 -196.801638 0.0021 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 196.801508 Iterations: 15 Function evaluations: 30 Formation Energy: 0.401403184018 Migration Energy: 0.00566153792829 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:43:24 -340.841002 0.1009 MDMin: 1 22:43:25 -340.842463 0.0996 MDMin: 2 22:43:25 -340.846709 0.0958 MDMin: 3 22:43:26 -340.853346 0.0896 MDMin: 4 22:43:26 -340.861776 0.0814 MDMin: 5 22:43:26 -340.871304 0.0717 MDMin: 6 22:43:27 -340.881230 0.0610 MDMin: 7 22:43:27 -340.890957 0.0501 MDMin: 8 22:43:28 -340.900070 0.0396 MDMin: 9 22:43:28 -340.908359 0.0303 MDMin: 10 22:43:29 -340.915774 0.0248 MDMin: 11 22:43:29 -340.922360 0.0199 MDMin: 12 22:43:30 -340.928148 0.0167 MDMin: 13 22:43:30 -340.933168 0.0142 MDMin: 14 22:43:31 -340.937463 0.0118 MDMin: 15 22:43:31 -340.941039 0.0097 MDMin: 16 22:43:32 -340.943962 0.0080 MDMin: 17 22:43:32 -340.946267 0.0066 MDMin: 18 22:43:33 -340.948025 0.0057 MDMin: 19 22:43:33 -340.949301 0.0049 MDMin: 20 22:43:34 -340.950166 0.0045 MDMin: 21 22:43:34 -340.950621 0.0047 MDMin: 22 22:43:35 -340.950760 0.0046 MDMin: 23 22:43:35 -340.950786 0.0044 MDMin: 24 22:43:36 -340.950812 0.0043 MDMin: 25 22:43:36 -340.950840 0.0043 MDMin: 26 22:43:37 -340.950868 0.0043 MDMin: 27 22:43:37 -340.950896 0.0043 MDMin: 28 22:43:38 -340.950925 0.0043 MDMin: 29 22:43:39 -340.950953 0.0043 MDMin: 30 22:43:39 -340.950981 0.0043 MDMin: 31 22:43:39 -340.951009 0.0043 MDMin: 32 22:43:40 -340.951037 0.0043 MDMin: 33 22:43:41 -340.951063 0.0043 MDMin: 34 22:43:41 -340.951089 0.0043 MDMin: 35 22:43:42 -340.951114 0.0043 MDMin: 36 22:43:42 -340.951137 0.0043 MDMin: 37 22:43:43 -340.951160 0.0043 MDMin: 38 22:43:43 -340.951180 0.0043 MDMin: 39 22:43:44 -340.951200 0.0043 MDMin: 40 22:43:44 -340.951218 0.0043 MDMin: 41 22:43:45 -340.951235 0.0043 MDMin: 42 22:43:46 -340.951250 0.0043 MDMin: 43 22:43:46 -340.951264 0.0043 MDMin: 44 22:43:47 -340.951277 0.0043 MDMin: 45 22:43:47 -340.951288 0.0042 MDMin: 46 22:43:48 -340.951298 0.0042 MDMin: 47 22:43:49 -340.951308 0.0042 MDMin: 48 22:43:49 -340.951316 0.0042 MDMin: 49 22:43:50 -340.951323 0.0041 MDMin: 50 22:43:50 -340.951329 0.0041 MDMin: 51 22:43:51 -340.951334 0.0041 MDMin: 52 22:43:51 -340.951339 0.0040 MDMin: 53 22:43:51 -340.951343 0.0039 MDMin: 54 22:43:52 -340.951347 0.0039 MDMin: 55 22:43:52 -340.951350 0.0038 MDMin: 56 22:43:53 -340.951353 0.0037 MDMin: 57 22:43:54 -340.951356 0.0037 MDMin: 58 22:43:54 -340.951357 0.0035 MDMin: 59 22:43:55 -340.951359 0.0035 MDMin: 60 22:43:55 -340.951360 0.0033 MDMin: 61 22:43:56 -340.951361 0.0034 MDMin: 62 22:43:56 -340.951361 0.0033 MDMin: 63 22:43:57 -340.951362 0.0032 MDMin: 64 22:43:57 -340.951362 0.0032 MDMin: 65 22:43:58 -340.951363 0.0031 MDMin: 66 22:43:58 -340.951363 0.0031 MDMin: 67 22:43:59 -340.951364 0.0030 MDMin: 68 22:43:59 -340.951364 0.0029 MDMin: 69 22:44:00 -340.951364 0.0029 MDMin: 70 22:44:00 -340.951365 0.0029 MDMin: 71 22:44:01 -340.951365 0.0029 MDMin: 72 22:44:02 -340.951366 0.0029 MDMin: 73 22:44:02 -340.951366 0.0028 MDMin: 74 22:44:02 -340.951366 0.0028 MDMin: 75 22:44:03 -340.951367 0.0028 MDMin: 76 22:44:03 -340.951367 0.0028 MDMin: 77 22:44:04 -340.951367 0.0027 MDMin: 78 22:44:05 -340.951368 0.0027 MDMin: 79 22:44:05 -340.951368 0.0027 MDMin: 80 22:44:06 -340.951369 0.0026 MDMin: 81 22:44:06 -340.951369 0.0026 MDMin: 82 22:44:07 -340.951369 0.0026 MDMin: 83 22:44:07 -340.951369 0.0025 MDMin: 84 22:44:08 -340.951370 0.0025 MDMin: 85 22:44:08 -340.951370 0.0024 MDMin: 86 22:44:08 -340.951371 0.0024 MDMin: 87 22:44:09 -340.951371 0.0023 MDMin: 88 22:44:09 -340.951371 0.0023 MDMin: 89 22:44:10 -340.951371 0.0023 MDMin: 90 22:44:10 -340.951371 0.0022 MDMin: 91 22:44:11 -340.951372 0.0022 MDMin: 92 22:44:11 -340.951372 0.0021 MDMin: 93 22:44:12 -340.951372 0.0021 MDMin: 94 22:44:12 -340.951372 0.0021 MDMin: 95 22:44:13 -340.951372 0.0020 MDMin: 96 22:44:13 -340.951372 0.0020 MDMin: 97 22:44:14 -340.951372 0.0020 MDMin: 98 22:44:14 -340.951372 0.0020 MDMin: 99 22:44:15 -340.951372 0.0021 MDMin: 100 22:44:15 -340.951373 0.0021 MDMin: 101 22:44:16 -340.951373 0.0022 MDMin: 102 22:44:16 -340.951373 0.0022 MDMin: 103 22:44:17 -340.951373 0.0023 MDMin: 104 22:44:17 -340.951373 0.0024 MDMin: 105 22:44:18 -340.951373 0.0024 MDMin: 106 22:44:18 -340.951373 0.0024 MDMin: 107 22:44:18 -340.951373 0.0025 MDMin: 108 22:44:19 -340.951373 0.0025 MDMin: 109 22:44:19 -340.951373 0.0026 MDMin: 110 22:44:20 -340.951374 0.0026 MDMin: 111 22:44:20 -340.951373 0.0026 MDMin: 112 22:44:21 -340.951374 0.0026 MDMin: 113 22:44:21 -340.951373 0.0026 MDMin: 114 22:44:22 -340.951374 0.0026 MDMin: 115 22:44:22 -340.951373 0.0026 MDMin: 116 22:44:23 -340.951373 0.0025 MDMin: 117 22:44:23 -340.951373 0.0025 MDMin: 118 22:44:24 -340.951372 0.0024 MDMin: 119 22:44:24 -340.951373 0.0024 MDMin: 120 22:44:25 -340.951374 0.0023 MDMin: 121 22:44:25 -340.951374 0.0023 MDMin: 122 22:44:26 -340.951373 0.0022 MDMin: 123 22:44:26 -340.951374 0.0022 MDMin: 124 22:44:27 -340.951373 0.0021 MDMin: 125 22:44:27 -340.951373 0.0020 MDMin: 126 22:44:28 -340.951373 0.0020 MDMin: 127 22:44:28 -340.951373 0.0019 MDMin: 128 22:44:29 -340.951373 0.0018 MDMin: 129 22:44:29 -340.951373 0.0017 MDMin: 130 22:44:30 -340.951373 0.0016 MDMin: 131 22:44:30 -340.951373 0.0016 MDMin: 132 22:44:31 -340.951373 0.0016 MDMin: 133 22:44:31 -340.951373 0.0016 MDMin: 134 22:44:32 -340.951372 0.0016 MDMin: 135 22:44:32 -340.951372 0.0016 MDMin: 136 22:44:33 -340.951372 0.0016 MDMin: 137 22:44:33 -340.951372 0.0016 MDMin: 138 22:44:33 -340.951371 0.0016 MDMin: 139 22:44:34 -340.951372 0.0016 MDMin: 140 22:44:34 -340.951371 0.0016 MDMin: 141 22:44:35 -340.951371 0.0016 MDMin: 142 22:44:35 -340.951370 0.0016 MDMin: 143 22:44:36 -340.951371 0.0016 MDMin: 144 22:44:36 -340.951370 0.0016 MDMin: 145 22:44:37 -340.951370 0.0016 MDMin: 146 22:44:37 -340.951369 0.0016 MDMin: 147 22:44:38 -340.951370 0.0016 MDMin: 148 22:44:38 -340.951369 0.0016 MDMin: 149 22:44:38 -340.951369 0.0016 MDMin: 150 22:44:39 -340.951369 0.0015 MDMin: 151 22:44:39 -340.951369 0.0015 MDMin: 152 22:44:40 -340.951369 0.0015 MDMin: 153 22:44:40 -340.951368 0.0015 MDMin: 154 22:44:41 -340.951368 0.0015 MDMin: 155 22:44:41 -340.951368 0.0015 MDMin: 156 22:44:42 -340.951368 0.0015 MDMin: 157 22:44:42 -340.951367 0.0016 MDMin: 158 22:44:43 -340.951367 0.0016 MDMin: 159 22:44:43 -340.951367 0.0017 MDMin: 160 22:44:44 -340.951367 0.0017 MDMin: 161 22:44:44 -340.951366 0.0018 MDMin: 162 22:44:45 -340.951367 0.0019 MDMin: 163 22:44:45 -340.951366 0.0019 MDMin: 164 22:44:46 -340.951366 0.0020 MDMin: 165 22:44:46 -340.951366 0.0021 MDMin: 166 22:44:46 -340.951366 0.0022 MDMin: 167 22:44:47 -340.951365 0.0022 MDMin: 168 22:44:47 -340.951365 0.0023 MDMin: 169 22:44:48 -340.951365 0.0024 MDMin: 170 22:44:48 -340.951365 0.0025 MDMin: 171 22:44:49 -340.951364 0.0026 MDMin: 172 22:44:49 -340.951364 0.0027 MDMin: 173 22:44:50 -340.951364 0.0028 MDMin: 174 22:44:50 -340.951364 0.0028 MDMin: 175 22:44:51 -340.951363 0.0029 MDMin: 176 22:44:51 -340.951363 0.0030 MDMin: 177 22:44:51 -340.951363 0.0030 MDMin: 178 22:44:52 -340.951363 0.0031 MDMin: 179 22:44:52 -340.951362 0.0031 MDMin: 180 22:44:53 -340.951363 0.0032 MDMin: 181 22:44:53 -340.951362 0.0032 MDMin: 182 22:44:54 -340.951362 0.0032 MDMin: 183 22:44:54 -340.951362 0.0032 MDMin: 184 22:44:55 -340.951362 0.0032 MDMin: 185 22:44:55 -340.951362 0.0032 MDMin: 186 22:44:56 -340.951362 0.0032 MDMin: 187 22:44:56 -340.951361 0.0032 MDMin: 188 22:44:57 -340.951361 0.0031 MDMin: 189 22:44:57 -340.951361 0.0031 MDMin: 190 22:44:58 -340.951361 0.0031 MDMin: 191 22:44:58 -340.951361 0.0030 MDMin: 192 22:44:59 -340.951361 0.0029 MDMin: 193 22:44:59 -340.951361 0.0029 MDMin: 194 22:45:00 -340.951360 0.0028 MDMin: 195 22:45:00 -340.951360 0.0027 MDMin: 196 22:45:01 -340.951360 0.0026 MDMin: 197 22:45:01 -340.951360 0.0025 MDMin: 198 22:45:01 -340.951360 0.0024 MDMin: 199 22:45:02 -340.951360 0.0023 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 340.951240 Iterations: 15 Function evaluations: 30 Formation Energy: 0.396609783896 Migration Energy: 0.00514157109239 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:45:09 -542.012160 0.1010 MDMin: 1 22:45:10 -542.013620 0.0997 MDMin: 2 22:45:10 -542.017861 0.0959 MDMin: 3 22:45:11 -542.024488 0.0897 MDMin: 4 22:45:12 -542.032908 0.0815 MDMin: 5 22:45:12 -542.042418 0.0717 MDMin: 6 22:45:13 -542.052320 0.0610 MDMin: 7 22:45:13 -542.062016 0.0499 MDMin: 8 22:45:14 -542.071097 0.0396 MDMin: 9 22:45:14 -542.079366 0.0302 MDMin: 10 22:45:15 -542.086763 0.0248 MDMin: 11 22:45:15 -542.093328 0.0199 MDMin: 12 22:45:16 -542.099099 0.0166 MDMin: 13 22:45:17 -542.104112 0.0142 MDMin: 14 22:45:17 -542.108395 0.0118 MDMin: 15 22:45:18 -542.111970 0.0097 MDMin: 16 22:45:18 -542.114884 0.0080 MDMin: 17 22:45:19 -542.117198 0.0065 MDMin: 18 22:45:19 -542.118970 0.0056 MDMin: 19 22:45:20 -542.120268 0.0049 MDMin: 20 22:45:21 -542.121175 0.0044 MDMin: 21 22:45:21 -542.121698 0.0044 MDMin: 22 22:45:22 -542.121856 0.0043 MDMin: 23 22:45:22 -542.121858 0.0043 MDMin: 24 22:45:23 -542.121866 0.0043 MDMin: 25 22:45:24 -542.121877 0.0043 MDMin: 26 22:45:24 -542.121892 0.0042 MDMin: 27 22:45:25 -542.121910 0.0042 MDMin: 28 22:45:25 -542.121930 0.0042 MDMin: 29 22:45:26 -542.121951 0.0042 MDMin: 30 22:45:26 -542.121973 0.0042 MDMin: 31 22:45:27 -542.121997 0.0042 MDMin: 32 22:45:28 -542.122022 0.0042 MDMin: 33 22:45:28 -542.122047 0.0042 MDMin: 34 22:45:29 -542.122074 0.0042 MDMin: 35 22:45:29 -542.122101 0.0042 MDMin: 36 22:45:30 -542.122130 0.0042 MDMin: 37 22:45:31 -542.122158 0.0042 MDMin: 38 22:45:32 -542.122187 0.0042 MDMin: 39 22:45:32 -542.122216 0.0042 MDMin: 40 22:45:33 -542.122245 0.0042 MDMin: 41 22:45:33 -542.122273 0.0042 MDMin: 42 22:45:34 -542.122301 0.0042 MDMin: 43 22:45:35 -542.122329 0.0042 MDMin: 44 22:45:35 -542.122355 0.0042 MDMin: 45 22:45:36 -542.122381 0.0042 MDMin: 46 22:45:37 -542.122406 0.0042 MDMin: 47 22:45:39 -542.122430 0.0042 MDMin: 48 22:45:39 -542.122452 0.0042 MDMin: 49 22:45:40 -542.122474 0.0042 MDMin: 50 22:45:41 -542.122493 0.0042 MDMin: 51 22:45:42 -542.122512 0.0042 MDMin: 52 22:45:42 -542.122530 0.0041 MDMin: 53 22:45:43 -542.122546 0.0041 MDMin: 54 22:45:44 -542.122561 0.0041 MDMin: 55 22:45:45 -542.122576 0.0041 MDMin: 56 22:45:46 -542.122588 0.0040 MDMin: 57 22:45:47 -542.122601 0.0040 MDMin: 58 22:45:48 -542.122611 0.0040 MDMin: 59 22:45:49 -542.122621 0.0039 MDMin: 60 22:45:50 -542.122630 0.0039 MDMin: 61 22:45:50 -542.122638 0.0038 MDMin: 62 22:45:51 -542.122645 0.0038 MDMin: 63 22:45:52 -542.122652 0.0037 MDMin: 64 22:45:52 -542.122658 0.0036 MDMin: 65 22:45:53 -542.122663 0.0036 MDMin: 66 22:45:54 -542.122668 0.0035 MDMin: 67 22:45:55 -542.122672 0.0034 MDMin: 68 22:45:56 -542.122673 0.0033 MDMin: 69 22:45:57 -542.122674 0.0032 MDMin: 70 22:45:58 -542.122679 0.0032 MDMin: 71 22:45:58 -542.122682 0.0031 MDMin: 72 22:45:59 -542.122684 0.0030 MDMin: 73 22:46:00 -542.122685 0.0030 MDMin: 74 22:46:01 -542.122686 0.0029 MDMin: 75 22:46:02 -542.122687 0.0029 MDMin: 76 22:46:03 -542.122689 0.0029 MDMin: 77 22:46:04 -542.122690 0.0029 MDMin: 78 22:46:05 -542.122691 0.0029 MDMin: 79 22:46:05 -542.122692 0.0028 MDMin: 80 22:46:06 -542.122693 0.0028 MDMin: 81 22:46:07 -542.122694 0.0028 MDMin: 82 22:46:08 -542.122695 0.0028 MDMin: 83 22:46:09 -542.122696 0.0028 MDMin: 84 22:46:10 -542.122697 0.0028 MDMin: 85 22:46:10 -542.122698 0.0027 MDMin: 86 22:46:11 -542.122699 0.0027 MDMin: 87 22:46:12 -542.122700 0.0027 MDMin: 88 22:46:13 -542.122701 0.0026 MDMin: 89 22:46:14 -542.122702 0.0026 MDMin: 90 22:46:14 -542.122703 0.0025 MDMin: 91 22:46:15 -542.122703 0.0025 MDMin: 92 22:46:16 -542.122705 0.0025 MDMin: 93 22:46:16 -542.122705 0.0024 MDMin: 94 22:46:17 -542.122706 0.0024 MDMin: 95 22:46:18 -542.122706 0.0023 MDMin: 96 22:46:18 -542.122706 0.0023 MDMin: 97 22:46:19 -542.122706 0.0022 MDMin: 98 22:46:20 -542.122708 0.0022 MDMin: 99 22:46:20 -542.122708 0.0021 MDMin: 100 22:46:21 -542.122709 0.0021 MDMin: 101 22:46:22 -542.122709 0.0020 MDMin: 102 22:46:23 -542.122709 0.0020 MDMin: 103 22:46:23 -542.122710 0.0020 MDMin: 104 22:46:24 -542.122710 0.0021 MDMin: 105 22:46:25 -542.122710 0.0021 MDMin: 106 22:46:26 -542.122710 0.0022 MDMin: 107 22:46:26 -542.122711 0.0022 MDMin: 108 22:46:27 -542.122711 0.0023 MDMin: 109 22:46:28 -542.122711 0.0023 MDMin: 110 22:46:29 -542.122711 0.0024 MDMin: 111 22:46:29 -542.122712 0.0024 MDMin: 112 22:46:30 -542.122712 0.0025 MDMin: 113 22:46:31 -542.122712 0.0025 MDMin: 114 22:46:32 -542.122712 0.0025 MDMin: 115 22:46:33 -542.122713 0.0026 MDMin: 116 22:46:33 -542.122713 0.0026 MDMin: 117 22:46:34 -542.122713 0.0026 MDMin: 118 22:46:35 -542.122713 0.0026 MDMin: 119 22:46:35 -542.122714 0.0026 MDMin: 120 22:46:36 -542.122713 0.0025 MDMin: 121 22:46:37 -542.122714 0.0025 MDMin: 122 22:46:38 -542.122713 0.0025 MDMin: 123 22:46:38 -542.122714 0.0023 MDMin: 124 22:46:39 -542.122713 0.0023 MDMin: 125 22:46:40 -542.122714 0.0022 MDMin: 126 22:46:41 -542.122714 0.0022 MDMin: 127 22:46:42 -542.122714 0.0021 MDMin: 128 22:46:43 -542.122714 0.0021 MDMin: 129 22:46:43 -542.122714 0.0020 MDMin: 130 22:46:44 -542.122714 0.0019 MDMin: 131 22:46:45 -542.122714 0.0019 MDMin: 132 22:46:45 -542.122714 0.0018 MDMin: 133 22:46:46 -542.122714 0.0017 MDMin: 134 22:46:47 -542.122714 0.0017 MDMin: 135 22:46:48 -542.122714 0.0016 MDMin: 136 22:46:48 -542.122714 0.0016 MDMin: 137 22:46:49 -542.122714 0.0016 MDMin: 138 22:46:50 -542.122714 0.0016 MDMin: 139 22:46:51 -542.122714 0.0016 MDMin: 140 22:46:51 -542.122714 0.0016 MDMin: 141 22:46:52 -542.122714 0.0016 MDMin: 142 22:46:53 -542.122713 0.0016 MDMin: 143 22:46:53 -542.122714 0.0016 MDMin: 144 22:46:54 -542.122713 0.0016 MDMin: 145 22:46:55 -542.122713 0.0016 MDMin: 146 22:46:56 -542.122713 0.0016 MDMin: 147 22:46:57 -542.122713 0.0016 MDMin: 148 22:46:58 -542.122712 0.0016 MDMin: 149 22:46:58 -542.122712 0.0016 MDMin: 150 22:46:59 -542.122712 0.0016 MDMin: 151 22:47:00 -542.122712 0.0016 MDMin: 152 22:47:01 -542.122711 0.0016 MDMin: 153 22:47:02 -542.122711 0.0016 MDMin: 154 22:47:02 -542.122711 0.0016 MDMin: 155 22:47:03 -542.122711 0.0016 MDMin: 156 22:47:04 -542.122711 0.0016 MDMin: 157 22:47:04 -542.122711 0.0015 MDMin: 158 22:47:05 -542.122710 0.0016 MDMin: 159 22:47:06 -542.122711 0.0016 MDMin: 160 22:47:07 -542.122710 0.0017 MDMin: 161 22:47:07 -542.122710 0.0017 MDMin: 162 22:47:08 -542.122710 0.0018 MDMin: 163 22:47:09 -542.122710 0.0018 MDMin: 164 22:47:10 -542.122709 0.0019 MDMin: 165 22:47:11 -542.122709 0.0019 MDMin: 166 22:47:12 -542.122709 0.0020 MDMin: 167 22:47:12 -542.122709 0.0021 MDMin: 168 22:47:13 -542.122709 0.0022 MDMin: 169 22:47:14 -542.122709 0.0022 MDMin: 170 22:47:14 -542.122708 0.0023 MDMin: 171 22:47:15 -542.122708 0.0024 MDMin: 172 22:47:16 -542.122708 0.0025 MDMin: 173 22:47:16 -542.122708 0.0025 MDMin: 174 22:47:17 -542.122707 0.0026 MDMin: 175 22:47:18 -542.122707 0.0027 MDMin: 176 22:47:18 -542.122707 0.0028 MDMin: 177 22:47:19 -542.122707 0.0028 MDMin: 178 22:47:20 -542.122707 0.0029 MDMin: 179 22:47:20 -542.122707 0.0030 MDMin: 180 22:47:21 -542.122706 0.0030 MDMin: 181 22:47:22 -542.122706 0.0031 MDMin: 182 22:47:23 -542.122706 0.0031 MDMin: 183 22:47:23 -542.122706 0.0032 MDMin: 184 22:47:24 -542.122706 0.0032 MDMin: 185 22:47:25 -542.122706 0.0032 MDMin: 186 22:47:25 -542.122705 0.0032 MDMin: 187 22:47:26 -542.122705 0.0032 MDMin: 188 22:47:26 -542.122705 0.0032 MDMin: 189 22:47:27 -542.122705 0.0032 MDMin: 190 22:47:28 -542.122705 0.0031 MDMin: 191 22:47:28 -542.122705 0.0031 MDMin: 192 22:47:29 -542.122704 0.0030 MDMin: 193 22:47:30 -542.122705 0.0030 MDMin: 194 22:47:30 -542.122704 0.0029 MDMin: 195 22:47:31 -542.122704 0.0028 MDMin: 196 22:47:31 -542.122704 0.0027 MDMin: 197 22:47:32 -542.122704 0.0026 MDMin: 198 22:47:33 -542.122704 0.0025 MDMin: 199 22:47:33 -542.122704 0.0024 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 542.122591 Iterations: 15 Function evaluations: 30 Formation Energy: 0.394339143556 Migration Energy: 0.00464537835182 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.005661537928290272, 0.4014031840183918] [6, 0.00514157109239477, 0.396609783895542] [7, 0.004645378351824547, 0.3943391435556123] [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: [0.005661537928290272, 0.00514157109239477] Fitting Results: (array([0.00442733, 0.15427587]), 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: [0.00514157109239477, 0.004645378351824547] Fitting Results: (array([0.00380146, 0.289464 ]), 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: [0.005661537928290272, 0.00514157109239477, 0.004645378351824547] Fitting Results: (array([0.00414675, 0.19351612]), array([1.51933598e-08]), 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: [0.4014031840183918, 0.396609783895542] Fitting Results: (array([0.39002544, 1.42221762]), 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: [0.396609783895542, 0.3943391435556123] Fitting Results: (array([0.39047727, 1.32462363]), 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: [0.4014031840183918, 0.396609783895542, 0.3943391435556123] Fitting Results: (array([0.39022799, 1.3938896 ]), array([7.91813397e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.003801459989909838, 0.00042359523865122104] Vacancy Formation Energy: [0.3904772670719524, 0.00030372377890492807] FIRE Uncertainty: 0.000173526379172 [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" 0.003801459989909838 "source-unit" "eV" "source-std-uncert-value" 0.00042359523865122104 } "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" 6.09959861636 "source-unit" "angstrom" } "host-b" { "source-value" 6.09959861636 "source-unit" "angstrom" } "host-c" { "source-value" 6.09959861636 "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" [ "Cs" ] } } { "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" 0.3904772670719524 "source-unit" "eV" "source-std-uncert-value" 0.00030372377890492807 } "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" 6.09959861636 "source-unit" "angstrom" } "host-b" { "source-value" 6.09959861636 "source-unit" "angstrom" } "host-c" { "source-value" 6.09959861636 "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" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.5840045999391001 "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" 6.09959861636 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.09959861636 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.09959861636 "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" [ "Cs" ] } } ]