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 Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Cr__MO_859700307573_001 bcc [2.87554356456] 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 22:40:30 -960.602499 1.9693 MDMin: 1 22:40:30 -960.998495 0.9241 MDMin: 2 22:40:31 -961.290063 0.3956 MDMin: 3 22:40:31 -961.379302 0.2393 MDMin: 4 22:40:31 -961.429124 0.2074 MDMin: 5 22:40:31 -961.460505 0.2411 MDMin: 6 22:40:32 -961.481155 0.1356 MDMin: 7 22:40:32 -961.493028 0.1145 MDMin: 8 22:40:32 -961.504565 0.0955 MDMin: 9 22:40:32 -961.510339 0.1217 MDMin: 10 22:40:32 -961.516985 0.0698 MDMin: 11 22:40:33 -961.520047 0.0639 MDMin: 12 22:40:33 -961.523014 0.0523 MDMin: 13 22:40:33 -961.523675 0.0642 MDMin: 14 22:40:33 -961.526352 0.0431 MDMin: 15 22:40:33 -961.527480 0.0378 MDMin: 16 22:40:33 -961.528681 0.0319 MDMin: 17 22:40:34 -961.528476 0.0396 MDMin: 18 22:40:34 -961.529425 0.0304 MDMin: 19 22:40:34 -961.529806 0.0256 MDMin: 20 22:40:34 -961.529937 0.0253 MDMin: 21 22:40:34 -961.529897 0.0260 MDMin: 22 22:40:35 -961.530113 0.0245 MDMin: 23 22:40:35 -961.530206 0.0216 MDMin: 24 22:40:35 -961.530273 0.0221 MDMin: 25 22:40:35 -961.530321 0.0213 MDMin: 26 22:40:35 -961.530351 0.0238 MDMin: 27 22:40:36 -961.530390 0.0186 MDMin: 28 22:40:36 -961.530423 0.0173 MDMin: 29 22:40:36 -961.530436 0.0191 MDMin: 30 22:40:36 -961.530462 0.0164 MDMin: 31 22:40:37 -961.530476 0.0150 MDMin: 32 22:40:37 -961.530494 0.0142 MDMin: 33 22:40:37 -961.530512 0.0130 MDMin: 34 22:40:37 -961.530514 0.0156 MDMin: 35 22:40:38 -961.530536 0.0117 MDMin: 36 22:40:38 -961.530543 0.0110 MDMin: 37 22:40:38 -961.530549 0.0108 MDMin: 38 22:40:38 -961.530557 0.0119 MDMin: 39 22:40:38 -961.530560 0.0098 MDMin: 40 22:40:39 -961.530563 0.0089 MDMin: 41 22:40:39 -961.530568 0.0090 MDMin: 42 22:40:39 -961.530572 0.0086 MDMin: 43 22:40:39 -961.530575 0.0082 MDMin: 44 22:40:39 -961.530577 0.0073 MDMin: 45 22:40:40 -961.530579 0.0072 MDMin: 46 22:40:40 -961.530583 0.0070 MDMin: 47 22:40:40 -961.530586 0.0076 MDMin: 48 22:40:40 -961.530587 0.0059 MDMin: 49 22:40:40 -961.530589 0.0056 MDMin: 50 22:40:41 -961.530593 0.0053 MDMin: 51 22:40:41 -961.530595 0.0078 MDMin: 52 22:40:41 -961.530598 0.0049 MDMin: 53 22:40:41 -961.530599 0.0048 MDMin: 54 22:40:41 -961.530601 0.0046 MDMin: 55 22:40:42 -961.530603 0.0044 MDMin: 56 22:40:42 -961.530607 0.0041 MDMin: 57 22:40:42 -961.530609 0.0067 MDMin: 58 22:40:42 -961.530611 0.0039 MDMin: 59 22:40:43 -961.530612 0.0037 MDMin: 60 22:40:43 -961.530614 0.0036 MDMin: 61 22:40:43 -961.530614 0.0036 MDMin: 62 22:40:43 -961.530616 0.0035 MDMin: 63 22:40:43 -961.530617 0.0034 MDMin: 64 22:40:44 -961.530619 0.0033 MDMin: 65 22:40:44 -961.530620 0.0032 MDMin: 66 22:40:44 -961.530621 0.0031 MDMin: 67 22:40:44 -961.530623 0.0030 MDMin: 68 22:40:44 -961.530624 0.0035 MDMin: 69 22:40:45 -961.530625 0.0029 MDMin: 70 22:40:45 -961.530626 0.0028 MDMin: 71 22:40:45 -961.530627 0.0027 MDMin: 72 22:40:45 -961.530628 0.0031 MDMin: 73 22:40:45 -961.530629 0.0026 MDMin: 74 22:40:45 -961.530629 0.0028 MDMin: 75 22:40:46 -961.530630 0.0025 MDMin: 76 22:40:46 -961.530632 0.0025 MDMin: 77 22:40:46 -961.530632 0.0024 MDMin: 78 22:40:46 -961.530633 0.0024 MDMin: 79 22:40:46 -961.530634 0.0023 MDMin: 80 22:40:47 -961.530635 0.0023 MDMin: 81 22:40:47 -961.530636 0.0022 MDMin: 82 22:40:47 -961.530636 0.0022 MDMin: 83 22:40:47 -961.530637 0.0021 MDMin: 84 22:40:47 -961.530638 0.0021 MDMin: 85 22:40:47 -961.530639 0.0020 MDMin: 86 22:40:47 -961.530639 0.0020 MDMin: 87 22:40:48 -961.530640 0.0020 MDMin: 88 22:40:48 -961.530641 0.0019 MDMin: 89 22:40:48 -961.530642 0.0020 MDMin: 90 22:40:48 -961.530643 0.0019 MDMin: 91 22:40:48 -961.530643 0.0019 MDMin: 92 22:40:49 -961.530644 0.0019 MDMin: 93 22:40:49 -961.530645 0.0019 MDMin: 94 22:40:49 -961.530646 0.0019 MDMin: 95 22:40:49 -961.530646 0.0019 MDMin: 96 22:40:49 -961.530647 0.0019 MDMin: 97 22:40:49 -961.530648 0.0019 MDMin: 98 22:40:50 -961.530648 0.0019 MDMin: 99 22:40:50 -961.530649 0.0019 MDMin: 100 22:40:50 -961.530650 0.0020 MDMin: 101 22:40:50 -961.530651 0.0019 MDMin: 102 22:40:50 -961.530651 0.0020 MDMin: 103 22:40:51 -961.530652 0.0019 MDMin: 104 22:40:51 -961.530652 0.0020 MDMin: 105 22:40:51 -961.530653 0.0020 MDMin: 106 22:40:51 -961.530654 0.0020 MDMin: 107 22:40:52 -961.530654 0.0020 MDMin: 108 22:40:52 -961.530655 0.0020 MDMin: 109 22:40:52 -961.530655 0.0020 MDMin: 110 22:40:52 -961.530656 0.0020 MDMin: 111 22:40:52 -961.530657 0.0020 MDMin: 112 22:40:53 -961.530657 0.0020 MDMin: 113 22:40:53 -961.530658 0.0020 MDMin: 114 22:40:53 -961.530658 0.0020 MDMin: 115 22:40:53 -961.530659 0.0020 MDMin: 116 22:40:53 -961.530659 0.0020 MDMin: 117 22:40:53 -961.530660 0.0019 MDMin: 118 22:40:54 -961.530660 0.0019 MDMin: 119 22:40:54 -961.530661 0.0019 MDMin: 120 22:40:54 -961.530661 0.0019 MDMin: 121 22:40:55 -961.530662 0.0019 MDMin: 122 22:40:55 -961.530662 0.0019 MDMin: 123 22:40:55 -961.530663 0.0019 MDMin: 124 22:40:55 -961.530663 0.0019 MDMin: 125 22:40:55 -961.530664 0.0019 MDMin: 126 22:40:56 -961.530665 0.0019 MDMin: 127 22:40:56 -961.530665 0.0019 MDMin: 128 22:40:56 -961.530666 0.0019 MDMin: 129 22:40:56 -961.530666 0.0019 MDMin: 130 22:40:56 -961.530666 0.0019 MDMin: 131 22:40:57 -961.530667 0.0019 MDMin: 132 22:40:57 -961.530667 0.0019 MDMin: 133 22:40:57 -961.530668 0.0019 MDMin: 134 22:40:57 -961.530668 0.0018 MDMin: 135 22:40:58 -961.530669 0.0018 MDMin: 136 22:40:58 -961.530669 0.0018 MDMin: 137 22:40:58 -961.530670 0.0018 MDMin: 138 22:40:58 -961.530670 0.0018 MDMin: 139 22:40:58 -961.530670 0.0018 MDMin: 140 22:40:59 -961.530671 0.0018 MDMin: 141 22:40:59 -961.530671 0.0018 MDMin: 142 22:40:59 -961.530672 0.0018 MDMin: 143 22:40:59 -961.530672 0.0018 MDMin: 144 22:40:59 -961.530673 0.0018 MDMin: 145 22:40:59 -961.530673 0.0018 MDMin: 146 22:41:00 -961.530673 0.0017 MDMin: 147 22:41:00 -961.530674 0.0017 MDMin: 148 22:41:00 -961.530674 0.0017 MDMin: 149 22:41:00 -961.530674 0.0017 MDMin: 150 22:41:00 -961.530675 0.0017 MDMin: 151 22:41:01 -961.530675 0.0017 MDMin: 152 22:41:01 -961.530676 0.0017 MDMin: 153 22:41:01 -961.530676 0.0017 MDMin: 154 22:41:01 -961.530677 0.0017 MDMin: 155 22:41:02 -961.530677 0.0017 MDMin: 156 22:41:02 -961.530677 0.0017 MDMin: 157 22:41:02 -961.530678 0.0017 MDMin: 158 22:41:02 -961.530678 0.0016 MDMin: 159 22:41:02 -961.530678 0.0016 MDMin: 160 22:41:02 -961.530679 0.0016 MDMin: 161 22:41:03 -961.530679 0.0016 MDMin: 162 22:41:03 -961.530679 0.0016 MDMin: 163 22:41:03 -961.530680 0.0016 MDMin: 164 22:41:03 -961.530680 0.0016 MDMin: 165 22:41:03 -961.530680 0.0016 MDMin: 166 22:41:03 -961.530681 0.0016 MDMin: 167 22:41:04 -961.530681 0.0016 MDMin: 168 22:41:04 -961.530681 0.0015 MDMin: 169 22:41:04 -961.530682 0.0015 MDMin: 170 22:41:04 -961.530682 0.0015 MDMin: 171 22:41:04 -961.530682 0.0015 MDMin: 172 22:41:05 -961.530683 0.0015 MDMin: 173 22:41:05 -961.530683 0.0015 MDMin: 174 22:41:05 -961.530683 0.0015 MDMin: 175 22:41:05 -961.530684 0.0015 MDMin: 176 22:41:05 -961.530684 0.0015 MDMin: 177 22:41:05 -961.530684 0.0015 MDMin: 178 22:41:05 -961.530685 0.0015 MDMin: 179 22:41:06 -961.530685 0.0014 MDMin: 180 22:41:06 -961.530685 0.0014 MDMin: 181 22:41:06 -961.530686 0.0014 MDMin: 182 22:41:06 -961.530686 0.0014 MDMin: 183 22:41:06 -961.530686 0.0014 MDMin: 184 22:41:06 -961.530686 0.0014 MDMin: 185 22:41:06 -961.530687 0.0014 MDMin: 186 22:41:07 -961.530687 0.0014 MDMin: 187 22:41:07 -961.530687 0.0014 MDMin: 188 22:41:07 -961.530688 0.0014 MDMin: 189 22:41:07 -961.530688 0.0014 MDMin: 190 22:41:07 -961.530688 0.0014 MDMin: 191 22:41:07 -961.530689 0.0013 MDMin: 192 22:41:08 -961.530689 0.0013 MDMin: 193 22:41:08 -961.530689 0.0013 MDMin: 194 22:41:08 -961.530689 0.0013 MDMin: 195 22:41:08 -961.530690 0.0013 MDMin: 196 22:41:08 -961.530690 0.0013 MDMin: 197 22:41:09 -961.530690 0.0013 MDMin: 198 22:41:09 -961.530691 0.0013 MDMin: 199 22:41:09 -961.530691 0.0013 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 961.528443 Iterations: 15 Function evaluations: 30 Formation Energy: 2.78052277661 Migration Energy: 0.425083973412 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:41:13 -1665.790554 1.9829 MDMin: 1 22:41:13 -1666.191349 0.9233 MDMin: 2 22:41:13 -1666.484877 0.3983 MDMin: 3 22:41:13 -1666.574053 0.2354 MDMin: 4 22:41:14 -1666.623833 0.2045 MDMin: 5 22:41:14 -1666.654834 0.2440 MDMin: 6 22:41:14 -1666.675618 0.1324 MDMin: 7 22:41:14 -1666.687717 0.1111 MDMin: 8 22:41:15 -1666.699784 0.0932 MDMin: 9 22:41:15 -1666.706099 0.1202 MDMin: 10 22:41:15 -1666.713245 0.0683 MDMin: 11 22:41:15 -1666.716799 0.0620 MDMin: 12 22:41:16 -1666.720352 0.0518 MDMin: 13 22:41:16 -1666.721470 0.0604 MDMin: 14 22:41:16 -1666.724509 0.0421 MDMin: 15 22:41:16 -1666.725967 0.0374 MDMin: 16 22:41:17 -1666.727446 0.0306 MDMin: 17 22:41:17 -1666.725914 0.0472 MDMin: 18 22:41:17 -1666.728873 0.0242 MDMin: 19 22:41:18 -1666.729205 0.0210 MDMin: 20 22:41:18 -1666.729037 0.0216 MDMin: 21 22:41:18 -1666.729662 0.0178 MDMin: 22 22:41:19 -1666.729793 0.0163 MDMin: 23 22:41:19 -1666.729903 0.0145 MDMin: 24 22:41:19 -1666.729705 0.0178 MDMin: 25 22:41:19 -1666.730070 0.0128 MDMin: 26 22:41:20 -1666.730118 0.0127 MDMin: 27 22:41:20 -1666.730143 0.0122 MDMin: 28 22:41:20 -1666.730149 0.0163 MDMin: 29 22:41:21 -1666.730200 0.0111 MDMin: 30 22:41:21 -1666.730213 0.0107 MDMin: 31 22:41:21 -1666.730207 0.0109 MDMin: 32 22:41:21 -1666.730236 0.0101 MDMin: 33 22:41:22 -1666.730246 0.0097 MDMin: 34 22:41:22 -1666.730255 0.0095 MDMin: 35 22:41:22 -1666.730261 0.0088 MDMin: 36 22:41:23 -1666.730266 0.0102 MDMin: 37 22:41:23 -1666.730269 0.0084 MDMin: 38 22:41:23 -1666.730274 0.0079 MDMin: 39 22:41:24 -1666.730278 0.0077 MDMin: 40 22:41:24 -1666.730281 0.0092 MDMin: 41 22:41:24 -1666.730283 0.0069 MDMin: 42 22:41:24 -1666.730286 0.0067 MDMin: 43 22:41:25 -1666.730289 0.0070 MDMin: 44 22:41:25 -1666.730291 0.0062 MDMin: 45 22:41:25 -1666.730292 0.0058 MDMin: 46 22:41:26 -1666.730294 0.0054 MDMin: 47 22:41:26 -1666.730297 0.0052 MDMin: 48 22:41:26 -1666.730299 0.0085 MDMin: 49 22:41:26 -1666.730300 0.0050 MDMin: 50 22:41:27 -1666.730302 0.0048 MDMin: 51 22:41:27 -1666.730304 0.0046 MDMin: 52 22:41:27 -1666.730306 0.0055 MDMin: 53 22:41:28 -1666.730308 0.0044 MDMin: 54 22:41:28 -1666.730309 0.0042 MDMin: 55 22:41:28 -1666.730311 0.0040 MDMin: 56 22:41:29 -1666.730312 0.0056 MDMin: 57 22:41:29 -1666.730315 0.0037 MDMin: 58 22:41:29 -1666.730315 0.0037 MDMin: 59 22:41:29 -1666.730317 0.0036 MDMin: 60 22:41:30 -1666.730319 0.0034 MDMin: 61 22:41:30 -1666.730320 0.0054 MDMin: 62 22:41:30 -1666.730321 0.0032 MDMin: 63 22:41:31 -1666.730323 0.0031 MDMin: 64 22:41:31 -1666.730324 0.0030 MDMin: 65 22:41:31 -1666.730326 0.0041 MDMin: 66 22:41:31 -1666.730327 0.0028 MDMin: 67 22:41:32 -1666.730328 0.0027 MDMin: 68 22:41:32 -1666.730329 0.0026 MDMin: 69 22:41:32 -1666.730331 0.0025 MDMin: 70 22:41:33 -1666.730331 0.0041 MDMin: 71 22:41:33 -1666.730333 0.0029 MDMin: 72 22:41:33 -1666.730335 0.0023 MDMin: 73 22:41:33 -1666.730336 0.0022 MDMin: 74 22:41:34 -1666.730337 0.0025 MDMin: 75 22:41:34 -1666.730338 0.0021 MDMin: 76 22:41:34 -1666.730339 0.0020 MDMin: 77 22:41:34 -1666.730339 0.0020 MDMin: 78 22:41:35 -1666.730341 0.0019 MDMin: 79 22:41:35 -1666.730342 0.0024 MDMin: 80 22:41:35 -1666.730343 0.0018 MDMin: 81 22:41:35 -1666.730344 0.0017 MDMin: 82 22:41:35 -1666.730345 0.0017 MDMin: 83 22:41:36 -1666.730346 0.0017 MDMin: 84 22:41:36 -1666.730347 0.0016 MDMin: 85 22:41:36 -1666.730347 0.0016 MDMin: 86 22:41:36 -1666.730348 0.0015 MDMin: 87 22:41:37 -1666.730349 0.0016 MDMin: 88 22:41:37 -1666.730350 0.0016 MDMin: 89 22:41:37 -1666.730350 0.0015 MDMin: 90 22:41:37 -1666.730351 0.0016 MDMin: 91 22:41:38 -1666.730352 0.0015 MDMin: 92 22:41:38 -1666.730353 0.0016 MDMin: 93 22:41:38 -1666.730353 0.0016 MDMin: 94 22:41:39 -1666.730354 0.0016 MDMin: 95 22:41:39 -1666.730355 0.0016 MDMin: 96 22:41:39 -1666.730356 0.0016 MDMin: 97 22:41:39 -1666.730356 0.0016 MDMin: 98 22:41:40 -1666.730357 0.0016 MDMin: 99 22:41:40 -1666.730357 0.0016 MDMin: 100 22:41:40 -1666.730358 0.0016 MDMin: 101 22:41:40 -1666.730359 0.0016 MDMin: 102 22:41:41 -1666.730359 0.0016 MDMin: 103 22:41:41 -1666.730360 0.0016 MDMin: 104 22:41:41 -1666.730360 0.0016 MDMin: 105 22:41:41 -1666.730361 0.0016 MDMin: 106 22:41:41 -1666.730361 0.0016 MDMin: 107 22:41:42 -1666.730362 0.0016 MDMin: 108 22:41:42 -1666.730362 0.0016 MDMin: 109 22:41:42 -1666.730363 0.0016 MDMin: 110 22:41:42 -1666.730363 0.0016 MDMin: 111 22:41:43 -1666.730364 0.0016 MDMin: 112 22:41:43 -1666.730364 0.0016 MDMin: 113 22:41:43 -1666.730365 0.0016 MDMin: 114 22:41:44 -1666.730365 0.0016 MDMin: 115 22:41:44 -1666.730366 0.0016 MDMin: 116 22:41:44 -1666.730366 0.0016 MDMin: 117 22:41:44 -1666.730367 0.0015 MDMin: 118 22:41:44 -1666.730367 0.0015 MDMin: 119 22:41:45 -1666.730368 0.0015 MDMin: 120 22:41:45 -1666.730368 0.0015 MDMin: 121 22:41:45 -1666.730369 0.0015 MDMin: 122 22:41:45 -1666.730369 0.0015 MDMin: 123 22:41:46 -1666.730370 0.0015 MDMin: 124 22:41:46 -1666.730370 0.0015 MDMin: 125 22:41:46 -1666.730371 0.0015 MDMin: 126 22:41:46 -1666.730371 0.0015 MDMin: 127 22:41:47 -1666.730371 0.0015 MDMin: 128 22:41:47 -1666.730372 0.0015 MDMin: 129 22:41:47 -1666.730372 0.0015 MDMin: 130 22:41:47 -1666.730373 0.0015 MDMin: 131 22:41:48 -1666.730373 0.0015 MDMin: 132 22:41:48 -1666.730374 0.0015 MDMin: 133 22:41:48 -1666.730374 0.0014 MDMin: 134 22:41:48 -1666.730374 0.0014 MDMin: 135 22:41:49 -1666.730375 0.0014 MDMin: 136 22:41:49 -1666.730375 0.0014 MDMin: 137 22:41:49 -1666.730376 0.0014 MDMin: 138 22:41:49 -1666.730376 0.0014 MDMin: 139 22:41:50 -1666.730376 0.0014 MDMin: 140 22:41:50 -1666.730377 0.0014 MDMin: 141 22:41:50 -1666.730377 0.0014 MDMin: 142 22:41:50 -1666.730378 0.0014 MDMin: 143 22:41:51 -1666.730378 0.0014 MDMin: 144 22:41:51 -1666.730379 0.0014 MDMin: 145 22:41:51 -1666.730379 0.0014 MDMin: 146 22:41:52 -1666.730379 0.0014 MDMin: 147 22:41:52 -1666.730380 0.0013 MDMin: 148 22:41:52 -1666.730380 0.0013 MDMin: 149 22:41:53 -1666.730380 0.0013 MDMin: 150 22:41:53 -1666.730381 0.0013 MDMin: 151 22:41:53 -1666.730381 0.0013 MDMin: 152 22:41:53 -1666.730382 0.0013 MDMin: 153 22:41:53 -1666.730382 0.0013 MDMin: 154 22:41:54 -1666.730382 0.0013 MDMin: 155 22:41:54 -1666.730383 0.0013 MDMin: 156 22:41:54 -1666.730383 0.0013 MDMin: 157 22:41:54 -1666.730383 0.0013 MDMin: 158 22:41:55 -1666.730384 0.0013 MDMin: 159 22:41:55 -1666.730384 0.0012 MDMin: 160 22:41:55 -1666.730384 0.0012 MDMin: 161 22:41:55 -1666.730385 0.0012 MDMin: 162 22:41:56 -1666.730385 0.0012 MDMin: 163 22:41:56 -1666.730386 0.0012 MDMin: 164 22:41:56 -1666.730386 0.0012 MDMin: 165 22:41:56 -1666.730386 0.0012 MDMin: 166 22:41:57 -1666.730387 0.0012 MDMin: 167 22:41:57 -1666.730387 0.0012 MDMin: 168 22:41:57 -1666.730387 0.0012 MDMin: 169 22:41:57 -1666.730387 0.0012 MDMin: 170 22:41:57 -1666.730388 0.0012 MDMin: 171 22:41:58 -1666.730388 0.0011 MDMin: 172 22:41:58 -1666.730388 0.0011 MDMin: 173 22:41:58 -1666.730389 0.0011 MDMin: 174 22:41:58 -1666.730389 0.0011 MDMin: 175 22:41:59 -1666.730389 0.0011 MDMin: 176 22:41:59 -1666.730390 0.0011 MDMin: 177 22:41:59 -1666.730390 0.0011 MDMin: 178 22:41:59 -1666.730390 0.0011 MDMin: 179 22:42:00 -1666.730391 0.0011 MDMin: 180 22:42:00 -1666.730391 0.0011 MDMin: 181 22:42:00 -1666.730391 0.0011 MDMin: 182 22:42:00 -1666.730392 0.0011 MDMin: 183 22:42:01 -1666.730392 0.0011 MDMin: 184 22:42:01 -1666.730392 0.0010 MDMin: 185 22:42:01 -1666.730392 0.0010 MDMin: 186 22:42:02 -1666.730393 0.0010 MDMin: 187 22:42:02 -1666.730393 0.0010 MDMin: 188 22:42:02 -1666.730393 0.0010 MDMin: 189 22:42:03 -1666.730393 0.0010 MDMin: 190 22:42:03 -1666.730394 0.0010 MDMin: 191 22:42:03 -1666.730394 0.0010 MDMin: 192 22:42:03 -1666.730394 0.0010 MDMin: 193 22:42:04 -1666.730394 0.0010 Optimization terminated successfully. Current function value: 1666.728154 Iterations: 15 Function evaluations: 30 Formation Energy: 2.73864592653 Migration Energy: 0.414225459616 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:42:08 -2649.920806 1.9921 MDMin: 1 22:42:09 -2650.324607 0.9234 MDMin: 2 22:42:10 -2650.619220 0.4006 MDMin: 3 22:42:10 -2650.708262 0.2329 MDMin: 4 22:42:10 -2650.758046 0.2025 MDMin: 5 22:42:11 -2650.788724 0.2464 MDMin: 6 22:42:11 -2650.809468 0.1304 MDMin: 7 22:42:12 -2650.821475 0.1090 MDMin: 8 22:42:12 -2650.833647 0.0916 MDMin: 9 22:42:13 -2650.840089 0.1218 MDMin: 10 22:42:13 -2650.847421 0.0670 MDMin: 11 22:42:13 -2650.851273 0.0604 MDMin: 12 22:42:14 -2650.855201 0.0510 MDMin: 13 22:42:14 -2650.856540 0.0702 MDMin: 14 22:42:14 -2650.859939 0.0406 MDMin: 15 22:42:15 -2650.861656 0.0363 MDMin: 16 22:42:15 -2650.863439 0.0308 MDMin: 17 22:42:15 -2650.862127 0.0565 MDMin: 18 22:42:16 -2650.865316 0.0245 MDMin: 19 22:42:16 -2650.865885 0.0224 MDMin: 20 22:42:17 -2650.865838 0.0282 MDMin: 21 22:42:17 -2650.866610 0.0187 MDMin: 22 22:42:17 -2650.866798 0.0176 MDMin: 23 22:42:18 -2650.867008 0.0161 MDMin: 24 22:42:18 -2650.867004 0.0175 MDMin: 25 22:42:19 -2650.867234 0.0145 MDMin: 26 22:42:19 -2650.867393 0.0127 MDMin: 27 22:42:19 -2650.867494 0.0120 MDMin: 28 22:42:20 -2650.867602 0.0105 MDMin: 29 22:42:20 -2650.867527 0.0181 MDMin: 30 22:42:20 -2650.867726 0.0089 MDMin: 31 22:42:21 -2650.867752 0.0085 MDMin: 32 22:42:21 -2650.867783 0.0089 MDMin: 33 22:42:22 -2650.867809 0.0150 MDMin: 34 22:42:22 -2650.867820 0.0070 MDMin: 35 22:42:22 -2650.867833 0.0067 MDMin: 36 22:42:23 -2650.867851 0.0073 MDMin: 37 22:42:23 -2650.867865 0.0121 MDMin: 38 22:42:23 -2650.867869 0.0054 MDMin: 39 22:42:24 -2650.867878 0.0051 MDMin: 40 22:42:24 -2650.867890 0.0057 MDMin: 41 22:42:25 -2650.867898 0.0098 MDMin: 42 22:42:25 -2650.867901 0.0045 MDMin: 43 22:42:25 -2650.867906 0.0041 MDMin: 44 22:42:26 -2650.867914 0.0043 MDMin: 45 22:42:26 -2650.867921 0.0085 MDMin: 46 22:42:26 -2650.867923 0.0038 MDMin: 47 22:42:27 -2650.867926 0.0037 MDMin: 48 22:42:27 -2650.867930 0.0037 MDMin: 49 22:42:28 -2650.867934 0.0054 MDMin: 50 22:42:28 -2650.867936 0.0036 MDMin: 51 22:42:28 -2650.867937 0.0034 MDMin: 52 22:42:29 -2650.867940 0.0034 MDMin: 53 22:42:29 -2650.867944 0.0032 MDMin: 54 22:42:30 -2650.867947 0.0031 MDMin: 55 22:42:30 -2650.867938 0.0083 MDMin: 56 22:42:30 -2650.867952 0.0029 MDMin: 57 22:42:31 -2650.867951 0.0050 MDMin: 58 22:42:31 -2650.867956 0.0028 MDMin: 59 22:42:32 -2650.867957 0.0027 MDMin: 60 22:42:32 -2650.867958 0.0026 MDMin: 61 22:42:33 -2650.867961 0.0026 MDMin: 62 22:42:33 -2650.867962 0.0042 MDMin: 63 22:42:33 -2650.867963 0.0024 MDMin: 64 22:42:34 -2650.867964 0.0023 MDMin: 65 22:42:34 -2650.867967 0.0022 MDMin: 66 22:42:35 -2650.867968 0.0038 MDMin: 67 22:42:35 -2650.867970 0.0035 MDMin: 68 22:42:36 -2650.867972 0.0021 MDMin: 69 22:42:36 -2650.867973 0.0019 MDMin: 70 22:42:36 -2650.867974 0.0019 MDMin: 71 22:42:37 -2650.867975 0.0018 MDMin: 72 22:42:37 -2650.867976 0.0018 MDMin: 73 22:42:38 -2650.867977 0.0017 MDMin: 74 22:42:38 -2650.867978 0.0017 MDMin: 75 22:42:38 -2650.867979 0.0017 MDMin: 76 22:42:39 -2650.867980 0.0016 MDMin: 77 22:42:39 -2650.867981 0.0016 MDMin: 78 22:42:40 -2650.867982 0.0016 MDMin: 79 22:42:40 -2650.867983 0.0015 MDMin: 80 22:42:40 -2650.867983 0.0015 MDMin: 81 22:42:41 -2650.867984 0.0014 MDMin: 82 22:42:41 -2650.867985 0.0014 MDMin: 83 22:42:42 -2650.867986 0.0014 MDMin: 84 22:42:42 -2650.867986 0.0013 MDMin: 85 22:42:42 -2650.867987 0.0013 MDMin: 86 22:42:43 -2650.867988 0.0013 MDMin: 87 22:42:43 -2650.867989 0.0013 MDMin: 88 22:42:43 -2650.867989 0.0013 MDMin: 89 22:42:44 -2650.867990 0.0012 MDMin: 90 22:42:44 -2650.867991 0.0013 MDMin: 91 22:42:45 -2650.867992 0.0012 MDMin: 92 22:42:45 -2650.867992 0.0013 MDMin: 93 22:42:45 -2650.867993 0.0012 MDMin: 94 22:42:46 -2650.867994 0.0013 MDMin: 95 22:42:46 -2650.867994 0.0013 MDMin: 96 22:42:47 -2650.867995 0.0013 MDMin: 97 22:42:47 -2650.867995 0.0013 MDMin: 98 22:42:47 -2650.867996 0.0013 MDMin: 99 22:42:48 -2650.867997 0.0013 MDMin: 100 22:42:48 -2650.867997 0.0013 MDMin: 101 22:42:49 -2650.867998 0.0013 MDMin: 102 22:42:49 -2650.867999 0.0013 MDMin: 103 22:42:49 -2650.867999 0.0013 MDMin: 104 22:42:50 -2650.868000 0.0013 MDMin: 105 22:42:50 -2650.868000 0.0013 MDMin: 106 22:42:50 -2650.868001 0.0013 MDMin: 107 22:42:51 -2650.868002 0.0013 MDMin: 108 22:42:51 -2650.868002 0.0013 MDMin: 109 22:42:52 -2650.868003 0.0013 MDMin: 110 22:42:52 -2650.868003 0.0013 MDMin: 111 22:42:53 -2650.868004 0.0013 MDMin: 112 22:42:53 -2650.868004 0.0012 MDMin: 113 22:42:53 -2650.868005 0.0012 MDMin: 114 22:42:54 -2650.868005 0.0012 MDMin: 115 22:42:54 -2650.868006 0.0012 MDMin: 116 22:42:54 -2650.868006 0.0012 MDMin: 117 22:42:55 -2650.868007 0.0012 MDMin: 118 22:42:55 -2650.868007 0.0012 MDMin: 119 22:42:56 -2650.868008 0.0012 MDMin: 120 22:42:56 -2650.868008 0.0012 MDMin: 121 22:42:56 -2650.868009 0.0012 MDMin: 122 22:42:57 -2650.868009 0.0012 MDMin: 123 22:42:57 -2650.868010 0.0012 MDMin: 124 22:42:58 -2650.868010 0.0012 MDMin: 125 22:42:58 -2650.868011 0.0012 MDMin: 126 22:42:59 -2650.868011 0.0012 MDMin: 127 22:42:59 -2650.868012 0.0012 MDMin: 128 22:42:59 -2650.868012 0.0012 MDMin: 129 22:43:00 -2650.868013 0.0012 MDMin: 130 22:43:00 -2650.868013 0.0012 MDMin: 131 22:43:00 -2650.868014 0.0012 MDMin: 132 22:43:01 -2650.868014 0.0011 MDMin: 133 22:43:01 -2650.868015 0.0011 MDMin: 134 22:43:02 -2650.868015 0.0011 MDMin: 135 22:43:02 -2650.868016 0.0011 MDMin: 136 22:43:02 -2650.868016 0.0011 MDMin: 137 22:43:03 -2650.868017 0.0011 MDMin: 138 22:43:03 -2650.868017 0.0011 MDMin: 139 22:43:04 -2650.868017 0.0011 MDMin: 140 22:43:04 -2650.868018 0.0011 MDMin: 141 22:43:05 -2650.868018 0.0011 MDMin: 142 22:43:05 -2650.868019 0.0011 MDMin: 143 22:43:05 -2650.868019 0.0011 MDMin: 144 22:43:06 -2650.868020 0.0011 MDMin: 145 22:43:06 -2650.868020 0.0011 MDMin: 146 22:43:07 -2650.868020 0.0011 MDMin: 147 22:43:07 -2650.868021 0.0011 MDMin: 148 22:43:08 -2650.868021 0.0010 MDMin: 149 22:43:08 -2650.868022 0.0010 MDMin: 150 22:43:09 -2650.868022 0.0010 MDMin: 151 22:43:10 -2650.868023 0.0010 MDMin: 152 22:43:10 -2650.868023 0.0010 MDMin: 153 22:43:11 -2650.868023 0.0010 MDMin: 154 22:43:11 -2650.868024 0.0010 Optimization terminated successfully. Current function value: 2650.865783 Iterations: 15 Function evaluations: 30 Formation Energy: 2.71408751842 Migration Energy: 0.407374346577 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.42508397341237014, 2.780522776607995] [6, 0.41422545961609103, 2.738645926526715] [7, 0.4073743465773987, 2.7140875184163633] [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: [0.42508397341237014, 0.41422545961609103] Fitting Results: (array([0.39930992, 3.22175684]), 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: [0.41422545961609103, 0.4073743465773987] Fitting Results: (array([0.39572206, 3.99673435]), 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: [0.42508397341237014, 0.41422545961609103, 0.4073743465773987] Fitting Results: (array([0.39770149, 3.44670491]), array([4.99292386e-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: [2.780522776607995, 2.738645926526715] Fitting Results: (array([ 2.68112278, 12.42499947]), 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: [2.738645926526715, 2.7140875184163633] Fitting Results: (array([ 2.67231889, 14.32664047]), 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: [2.780522776607995, 2.738645926526715, 2.7140875184163633] Fitting Results: (array([ 2.67717602, 12.97697738]), array([3.00631031e-06]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.39572205983442593, 0.0019795131345357914] Vacancy Formation Energy: [2.6723188872995443, 0.00485714628324604] FIRE Uncertainty: 1.27960447571e-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" 0.39572205983442593 "source-unit" "eV" "source-std-uncert-value" 0.0019795131345357914 } "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" 2.87554356456 "source-unit" "angstrom" } "host-b" { "source-value" 2.87554356456 "source-unit" "angstrom" } "host-c" { "source-value" 2.87554356456 "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" 2.6723188872995443 "source-unit" "eV" "source-std-uncert-value" 0.00485714628324604 } "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" 2.87554356456 "source-unit" "angstrom" } "host-b" { "source-value" 2.87554356456 "source-unit" "angstrom" } "host-c" { "source-value" 2.87554356456 "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" -7.748867868746183 "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" 2.87554356456 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.87554356456 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.87554356456 "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" ] } } ]