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 Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cr__MO_859700307573_004 bcc [2.8755435347557072] 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 16:26:44 -960.603009 1.9684 MDMin: 1 16:26:44 -960.998874 0.9236 MDMin: 2 16:26:44 -961.290229 0.3958 MDMin: 3 16:26:44 -961.379389 0.2394 MDMin: 4 16:26:44 -961.429241 0.2073 MDMin: 5 16:26:45 -961.460566 0.2415 MDMin: 6 16:26:45 -961.481228 0.1354 MDMin: 7 16:26:45 -961.493082 0.1144 MDMin: 8 16:26:45 -961.504609 0.0954 MDMin: 9 16:26:45 -961.510348 0.1217 MDMin: 10 16:26:45 -961.516999 0.0698 MDMin: 11 16:26:46 -961.520079 0.0638 MDMin: 12 16:26:46 -961.523040 0.0521 MDMin: 13 16:26:46 -961.523680 0.0642 MDMin: 14 16:26:46 -961.526358 0.0431 MDMin: 15 16:26:46 -961.527506 0.0376 MDMin: 16 16:26:46 -961.528740 0.0321 MDMin: 17 16:26:47 -961.529344 0.0510 MDMin: 18 16:26:47 -961.529668 0.0421 MDMin: 19 16:26:47 -961.529867 0.0252 MDMin: 20 16:26:47 -961.529998 0.0259 MDMin: 21 16:26:47 -961.530067 0.0255 MDMin: 22 16:26:47 -961.530173 0.0239 MDMin: 23 16:26:48 -961.530232 0.0220 MDMin: 24 16:26:48 -961.530289 0.0235 MDMin: 25 16:26:48 -961.530334 0.0219 MDMin: 26 16:26:48 -961.530363 0.0203 MDMin: 27 16:26:48 -961.530390 0.0185 MDMin: 28 16:26:48 -961.530423 0.0200 MDMin: 29 16:26:49 -961.530447 0.0199 MDMin: 30 16:26:49 -961.530458 0.0161 MDMin: 31 16:26:49 -961.530473 0.0157 MDMin: 32 16:26:49 -961.530494 0.0160 MDMin: 33 16:26:49 -961.530509 0.0154 MDMin: 34 16:26:49 -961.530514 0.0135 MDMin: 35 16:26:50 -961.530524 0.0125 MDMin: 36 16:26:50 -961.530538 0.0122 MDMin: 37 16:26:50 -961.530552 0.0137 MDMin: 38 16:26:50 -961.530555 0.0105 MDMin: 39 16:26:50 -961.530559 0.0098 MDMin: 40 16:26:50 -961.530564 0.0096 MDMin: 41 16:26:51 -961.530571 0.0103 MDMin: 42 16:26:51 -961.530573 0.0085 MDMin: 43 16:26:51 -961.530575 0.0081 MDMin: 44 16:26:51 -961.530578 0.0075 MDMin: 45 16:26:51 -961.530583 0.0073 MDMin: 46 16:26:51 -961.530586 0.0081 MDMin: 47 16:26:52 -961.530587 0.0063 MDMin: 48 16:26:52 -961.530590 0.0059 MDMin: 49 16:26:52 -961.530594 0.0056 MDMin: 50 16:26:52 -961.530596 0.0067 MDMin: 51 16:26:52 -961.530597 0.0052 MDMin: 52 16:26:53 -961.530599 0.0051 MDMin: 53 16:26:53 -961.530601 0.0052 MDMin: 54 16:26:53 -961.530603 0.0047 MDMin: 55 16:26:53 -961.530604 0.0046 MDMin: 56 16:26:53 -961.530606 0.0045 MDMin: 57 16:26:53 -961.530608 0.0042 MDMin: 58 16:26:54 -961.530610 0.0050 MDMin: 59 16:26:54 -961.530612 0.0040 MDMin: 60 16:26:54 -961.530613 0.0039 MDMin: 61 16:26:54 -961.530615 0.0038 MDMin: 62 16:26:54 -961.530616 0.0036 MDMin: 63 16:26:55 -961.530619 0.0040 MDMin: 64 16:26:55 -961.530619 0.0034 MDMin: 65 16:26:55 -961.530620 0.0033 MDMin: 66 16:26:55 -961.530622 0.0032 MDMin: 67 16:26:56 -961.530623 0.0040 MDMin: 68 16:26:56 -961.530625 0.0030 MDMin: 69 16:26:56 -961.530625 0.0030 MDMin: 70 16:26:56 -961.530627 0.0029 MDMin: 71 16:26:57 -961.530628 0.0032 MDMin: 72 16:26:57 -961.530629 0.0027 MDMin: 73 16:26:58 -961.530629 0.0027 MDMin: 74 16:26:58 -961.530630 0.0026 MDMin: 75 16:26:58 -961.530632 0.0029 MDMin: 76 16:26:59 -961.530632 0.0026 MDMin: 77 16:26:59 -961.530633 0.0026 MDMin: 78 16:27:00 -961.530634 0.0025 MDMin: 79 16:27:00 -961.530635 0.0024 MDMin: 80 16:27:01 -961.530636 0.0024 MDMin: 81 16:27:01 -961.530637 0.0023 MDMin: 82 16:27:02 -961.530637 0.0023 MDMin: 83 16:27:03 -961.530639 0.0022 MDMin: 84 16:27:03 -961.530640 0.0024 MDMin: 85 16:27:04 -961.530641 0.0021 MDMin: 86 16:27:05 -961.530641 0.0020 MDMin: 87 16:27:06 -961.530642 0.0020 MDMin: 88 16:27:07 -961.530644 0.0020 MDMin: 89 16:27:08 -961.530644 0.0019 MDMin: 90 16:27:08 -961.530645 0.0020 MDMin: 91 16:27:09 -961.530646 0.0019 MDMin: 92 16:27:09 -961.530647 0.0019 MDMin: 93 16:27:10 -961.530647 0.0019 MDMin: 94 16:27:12 -961.530648 0.0019 MDMin: 95 16:27:13 -961.530649 0.0019 MDMin: 96 16:27:13 -961.530649 0.0019 MDMin: 97 16:27:14 -961.530650 0.0019 MDMin: 98 16:27:15 -961.530651 0.0019 MDMin: 99 16:27:16 -961.530651 0.0019 MDMin: 100 16:27:17 -961.530652 0.0020 MDMin: 101 16:27:18 -961.530653 0.0019 MDMin: 102 16:27:19 -961.530653 0.0020 MDMin: 103 16:27:21 -961.530654 0.0019 MDMin: 104 16:27:22 -961.530655 0.0020 MDMin: 105 16:27:23 -961.530655 0.0019 MDMin: 106 16:27:25 -961.530656 0.0020 MDMin: 107 16:27:26 -961.530656 0.0020 MDMin: 108 16:27:28 -961.530657 0.0020 MDMin: 109 16:27:29 -961.530658 0.0020 MDMin: 110 16:27:29 -961.530658 0.0020 MDMin: 111 16:27:30 -961.530659 0.0020 MDMin: 112 16:27:31 -961.530659 0.0020 MDMin: 113 16:27:33 -961.530660 0.0019 MDMin: 114 16:27:34 -961.530661 0.0020 MDMin: 115 16:27:35 -961.530661 0.0019 MDMin: 116 16:27:36 -961.530662 0.0020 MDMin: 117 16:27:37 -961.530662 0.0019 MDMin: 118 16:27:39 -961.530663 0.0020 MDMin: 119 16:27:40 -961.530663 0.0019 MDMin: 120 16:27:42 -961.530664 0.0019 MDMin: 121 16:27:43 -961.530665 0.0019 MDMin: 122 16:27:45 -961.530665 0.0019 MDMin: 123 16:27:46 -961.530665 0.0019 MDMin: 124 16:27:47 -961.530666 0.0019 MDMin: 125 16:27:49 -961.530667 0.0019 MDMin: 126 16:27:49 -961.530667 0.0019 MDMin: 127 16:27:50 -961.530667 0.0019 MDMin: 128 16:27:51 -961.530668 0.0019 MDMin: 129 16:27:53 -961.530668 0.0019 MDMin: 130 16:27:54 -961.530669 0.0019 MDMin: 131 16:27:56 -961.530669 0.0019 MDMin: 132 16:27:57 -961.530670 0.0019 MDMin: 133 16:27:59 -961.530670 0.0018 MDMin: 134 16:28:01 -961.530671 0.0019 MDMin: 135 16:28:02 -961.530671 0.0018 MDMin: 136 16:28:04 -961.530671 0.0018 MDMin: 137 16:28:06 -961.530672 0.0018 MDMin: 138 16:28:06 -961.530672 0.0018 MDMin: 139 16:28:08 -961.530673 0.0018 MDMin: 140 16:28:09 -961.530673 0.0018 MDMin: 141 16:28:11 -961.530674 0.0018 MDMin: 142 16:28:12 -961.530674 0.0018 MDMin: 143 16:28:14 -961.530675 0.0018 MDMin: 144 16:28:15 -961.530675 0.0018 MDMin: 145 16:28:16 -961.530675 0.0017 MDMin: 146 16:28:18 -961.530676 0.0017 MDMin: 147 16:28:19 -961.530676 0.0017 MDMin: 148 16:28:20 -961.530676 0.0017 MDMin: 149 16:28:21 -961.530677 0.0017 MDMin: 150 16:28:23 -961.530677 0.0017 MDMin: 151 16:28:25 -961.530678 0.0017 MDMin: 152 16:28:26 -961.530678 0.0017 MDMin: 153 16:28:27 -961.530678 0.0017 MDMin: 154 16:28:28 -961.530679 0.0017 MDMin: 155 16:28:30 -961.530679 0.0017 MDMin: 156 16:28:31 -961.530680 0.0017 MDMin: 157 16:28:34 -961.530680 0.0017 MDMin: 158 16:28:35 -961.530680 0.0016 MDMin: 159 16:28:36 -961.530681 0.0016 MDMin: 160 16:28:37 -961.530681 0.0016 MDMin: 161 16:28:38 -961.530681 0.0016 MDMin: 162 16:28:39 -961.530682 0.0016 MDMin: 163 16:28:40 -961.530682 0.0016 MDMin: 164 16:28:42 -961.530682 0.0016 MDMin: 165 16:28:44 -961.530683 0.0016 MDMin: 166 16:28:45 -961.530683 0.0016 MDMin: 167 16:28:47 -961.530684 0.0016 MDMin: 168 16:28:49 -961.530684 0.0016 MDMin: 169 16:28:51 -961.530684 0.0015 MDMin: 170 16:28:51 -961.530685 0.0015 MDMin: 171 16:28:53 -961.530685 0.0015 MDMin: 172 16:28:54 -961.530685 0.0015 MDMin: 173 16:28:55 -961.530685 0.0015 MDMin: 174 16:28:56 -961.530686 0.0015 MDMin: 175 16:28:57 -961.530686 0.0015 MDMin: 176 16:28:59 -961.530686 0.0015 MDMin: 177 16:29:00 -961.530687 0.0015 MDMin: 178 16:29:02 -961.530687 0.0015 MDMin: 179 16:29:03 -961.530687 0.0015 MDMin: 180 16:29:04 -961.530688 0.0014 MDMin: 181 16:29:06 -961.530688 0.0014 MDMin: 182 16:29:07 -961.530688 0.0014 MDMin: 183 16:29:08 -961.530689 0.0014 MDMin: 184 16:29:09 -961.530689 0.0014 MDMin: 185 16:29:11 -961.530689 0.0014 MDMin: 186 16:29:14 -961.530690 0.0014 MDMin: 187 16:29:16 -961.530690 0.0014 MDMin: 188 16:29:17 -961.530690 0.0014 MDMin: 189 16:29:18 -961.530690 0.0014 MDMin: 190 16:29:20 -961.530691 0.0014 MDMin: 191 16:29:21 -961.530691 0.0014 MDMin: 192 16:29:22 -961.530691 0.0013 MDMin: 193 16:29:24 -961.530692 0.0013 MDMin: 194 16:29:25 -961.530692 0.0013 MDMin: 195 16:29:26 -961.530692 0.0013 MDMin: 196 16:29:27 -961.530692 0.0013 MDMin: 197 16:29:29 -961.530693 0.0013 MDMin: 198 16:29:30 -961.530693 0.0013 MDMin: 199 16:29:32 -961.530693 0.0013 MDMin: 200 16:29:33 -961.530693 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: 2.780529355521594 Migration Energy: 0.4250768709426893 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:29:39 -1665.790398 1.9829 MDMin: 1 16:29:41 -1666.191242 0.9235 MDMin: 2 16:29:41 -1666.484799 0.3986 MDMin: 3 16:29:43 -1666.574010 0.2354 MDMin: 4 16:29:44 -1666.623797 0.2045 MDMin: 5 16:29:46 -1666.654810 0.2439 MDMin: 6 16:29:47 -1666.675595 0.1324 MDMin: 7 16:29:49 -1666.687701 0.1112 MDMin: 8 16:29:50 -1666.699768 0.0933 MDMin: 9 16:29:52 -1666.706094 0.1202 MDMin: 10 16:29:54 -1666.713239 0.0683 MDMin: 11 16:29:55 -1666.716789 0.0620 MDMin: 12 16:29:57 -1666.720345 0.0518 MDMin: 13 16:29:59 -1666.721465 0.0604 MDMin: 14 16:30:01 -1666.724506 0.0421 MDMin: 15 16:30:03 -1666.725959 0.0375 MDMin: 16 16:30:04 -1666.727416 0.0306 MDMin: 17 16:30:05 -1666.725913 0.0474 MDMin: 18 16:30:07 -1666.728833 0.0244 MDMin: 19 16:30:08 -1666.729143 0.0211 MDMin: 20 16:30:10 -1666.728999 0.0219 MDMin: 21 16:30:11 -1666.729628 0.0181 MDMin: 22 16:30:13 -1666.729789 0.0164 MDMin: 23 16:30:14 -1666.729975 0.0141 MDMin: 24 16:30:15 -1666.730016 0.0288 MDMin: 25 16:30:16 -1666.730117 0.0126 MDMin: 26 16:30:18 -1666.730134 0.0121 MDMin: 27 16:30:19 -1666.730167 0.0118 MDMin: 28 16:30:21 -1666.730200 0.0111 MDMin: 29 16:30:22 -1666.730209 0.0163 MDMin: 30 16:30:24 -1666.730228 0.0105 MDMin: 31 16:30:26 -1666.730240 0.0100 MDMin: 32 16:30:27 -1666.730245 0.0103 MDMin: 33 16:30:29 -1666.730256 0.0093 MDMin: 34 16:30:30 -1666.730260 0.0091 MDMin: 35 16:30:32 -1666.730265 0.0088 MDMin: 36 16:30:33 -1666.730270 0.0081 MDMin: 37 16:30:36 -1666.730274 0.0081 MDMin: 38 16:30:37 -1666.730276 0.0078 MDMin: 39 16:30:38 -1666.730280 0.0074 MDMin: 40 16:30:39 -1666.730284 0.0068 MDMin: 41 16:30:40 -1666.730287 0.0074 MDMin: 42 16:30:41 -1666.730289 0.0062 MDMin: 43 16:30:42 -1666.730292 0.0058 MDMin: 44 16:30:43 -1666.730294 0.0056 MDMin: 45 16:30:44 -1666.730297 0.0076 MDMin: 46 16:30:45 -1666.730298 0.0052 MDMin: 47 16:30:47 -1666.730300 0.0050 MDMin: 48 16:30:48 -1666.730302 0.0048 MDMin: 49 16:30:49 -1666.730303 0.0067 MDMin: 50 16:30:49 -1666.730306 0.0046 MDMin: 51 16:30:51 -1666.730307 0.0044 MDMin: 52 16:30:53 -1666.730309 0.0042 MDMin: 53 16:30:55 -1666.730311 0.0056 MDMin: 54 16:30:56 -1666.730312 0.0040 MDMin: 55 16:30:58 -1666.730313 0.0039 MDMin: 56 16:30:59 -1666.730315 0.0038 MDMin: 57 16:31:01 -1666.730317 0.0039 MDMin: 58 16:31:02 -1666.730317 0.0036 MDMin: 59 16:31:03 -1666.730318 0.0035 MDMin: 60 16:31:04 -1666.730319 0.0034 MDMin: 61 16:31:05 -1666.730321 0.0034 MDMin: 62 16:31:06 -1666.730322 0.0033 MDMin: 63 16:31:08 -1666.730323 0.0031 MDMin: 64 16:31:09 -1666.730324 0.0030 MDMin: 65 16:31:11 -1666.730326 0.0029 MDMin: 66 16:31:12 -1666.730326 0.0046 MDMin: 67 16:31:15 -1666.730329 0.0027 MDMin: 68 16:31:17 -1666.730330 0.0026 MDMin: 69 16:31:18 -1666.730331 0.0026 MDMin: 70 16:31:19 -1666.730332 0.0025 MDMin: 71 16:31:19 -1666.730334 0.0025 MDMin: 72 16:31:20 -1666.730335 0.0023 MDMin: 73 16:31:21 -1666.730335 0.0023 MDMin: 74 16:31:22 -1666.730337 0.0022 MDMin: 75 16:31:23 -1666.730338 0.0023 MDMin: 76 16:31:23 -1666.730340 0.0021 MDMin: 77 16:31:24 -1666.730340 0.0020 MDMin: 78 16:31:25 -1666.730341 0.0019 MDMin: 79 16:31:27 -1666.730343 0.0019 MDMin: 80 16:31:29 -1666.730344 0.0023 MDMin: 81 16:31:30 -1666.730344 0.0017 MDMin: 82 16:31:31 -1666.730345 0.0017 MDMin: 83 16:31:32 -1666.730346 0.0016 MDMin: 84 16:31:34 -1666.730348 0.0021 MDMin: 85 16:31:36 -1666.730348 0.0015 MDMin: 86 16:31:37 -1666.730349 0.0015 MDMin: 87 16:31:38 -1666.730350 0.0015 MDMin: 88 16:31:41 -1666.730351 0.0015 MDMin: 89 16:31:42 -1666.730351 0.0015 MDMin: 90 16:31:44 -1666.730352 0.0015 MDMin: 91 16:31:46 -1666.730352 0.0016 MDMin: 92 16:31:47 -1666.730353 0.0016 MDMin: 93 16:31:49 -1666.730354 0.0016 MDMin: 94 16:31:50 -1666.730355 0.0016 MDMin: 95 16:31:52 -1666.730355 0.0016 MDMin: 96 16:31:53 -1666.730356 0.0016 MDMin: 97 16:31:54 -1666.730357 0.0016 MDMin: 98 16:31:55 -1666.730358 0.0016 MDMin: 99 16:31:56 -1666.730358 0.0016 MDMin: 100 16:31:57 -1666.730359 0.0016 MDMin: 101 16:31:59 -1666.730360 0.0016 MDMin: 102 16:32:00 -1666.730360 0.0016 MDMin: 103 16:32:01 -1666.730361 0.0016 MDMin: 104 16:32:02 -1666.730361 0.0016 MDMin: 105 16:32:03 -1666.730362 0.0016 MDMin: 106 16:32:04 -1666.730363 0.0016 MDMin: 107 16:32:05 -1666.730363 0.0016 MDMin: 108 16:32:07 -1666.730363 0.0016 MDMin: 109 16:32:08 -1666.730364 0.0016 MDMin: 110 16:32:10 -1666.730365 0.0016 MDMin: 111 16:32:10 -1666.730365 0.0016 MDMin: 112 16:32:11 -1666.730366 0.0016 MDMin: 113 16:32:12 -1666.730366 0.0016 MDMin: 114 16:32:14 -1666.730367 0.0016 MDMin: 115 16:32:15 -1666.730367 0.0016 MDMin: 116 16:32:17 -1666.730368 0.0015 MDMin: 117 16:32:19 -1666.730368 0.0015 MDMin: 118 16:32:19 -1666.730369 0.0015 MDMin: 119 16:32:21 -1666.730369 0.0015 MDMin: 120 16:32:22 -1666.730370 0.0015 MDMin: 121 16:32:23 -1666.730370 0.0015 MDMin: 122 16:32:24 -1666.730371 0.0015 MDMin: 123 16:32:26 -1666.730371 0.0015 MDMin: 124 16:32:27 -1666.730371 0.0015 MDMin: 125 16:32:28 -1666.730372 0.0015 MDMin: 126 16:32:29 -1666.730372 0.0015 MDMin: 127 16:32:31 -1666.730373 0.0015 MDMin: 128 16:32:33 -1666.730373 0.0015 MDMin: 129 16:32:34 -1666.730374 0.0015 MDMin: 130 16:32:35 -1666.730374 0.0015 MDMin: 131 16:32:37 -1666.730375 0.0015 MDMin: 132 16:32:39 -1666.730375 0.0014 MDMin: 133 16:32:40 -1666.730376 0.0014 MDMin: 134 16:32:42 -1666.730376 0.0014 MDMin: 135 16:32:43 -1666.730376 0.0014 MDMin: 136 16:32:45 -1666.730377 0.0014 MDMin: 137 16:32:45 -1666.730377 0.0014 MDMin: 138 16:32:46 -1666.730378 0.0014 MDMin: 139 16:32:48 -1666.730378 0.0014 MDMin: 140 16:32:49 -1666.730378 0.0014 MDMin: 141 16:32:51 -1666.730379 0.0014 MDMin: 142 16:32:52 -1666.730379 0.0014 MDMin: 143 16:32:53 -1666.730380 0.0014 MDMin: 144 16:32:54 -1666.730380 0.0014 MDMin: 145 16:32:55 -1666.730380 0.0013 MDMin: 146 16:32:56 -1666.730381 0.0013 MDMin: 147 16:32:57 -1666.730381 0.0013 MDMin: 148 16:32:58 -1666.730382 0.0013 MDMin: 149 16:32:59 -1666.730382 0.0013 MDMin: 150 16:33:00 -1666.730382 0.0013 MDMin: 151 16:33:01 -1666.730383 0.0013 MDMin: 152 16:33:02 -1666.730383 0.0013 MDMin: 153 16:33:03 -1666.730383 0.0013 MDMin: 154 16:33:04 -1666.730384 0.0013 MDMin: 155 16:33:05 -1666.730384 0.0013 MDMin: 156 16:33:06 -1666.730384 0.0013 MDMin: 157 16:33:07 -1666.730385 0.0012 MDMin: 158 16:33:08 -1666.730385 0.0012 MDMin: 159 16:33:09 -1666.730385 0.0012 MDMin: 160 16:33:11 -1666.730386 0.0012 MDMin: 161 16:33:11 -1666.730386 0.0012 MDMin: 162 16:33:12 -1666.730386 0.0012 MDMin: 163 16:33:13 -1666.730387 0.0012 MDMin: 164 16:33:14 -1666.730387 0.0012 MDMin: 165 16:33:16 -1666.730387 0.0012 MDMin: 166 16:33:17 -1666.730388 0.0012 MDMin: 167 16:33:18 -1666.730388 0.0012 MDMin: 168 16:33:18 -1666.730388 0.0012 MDMin: 169 16:33:20 -1666.730389 0.0012 MDMin: 170 16:33:21 -1666.730389 0.0011 MDMin: 171 16:33:22 -1666.730390 0.0011 MDMin: 172 16:33:23 -1666.730390 0.0011 MDMin: 173 16:33:25 -1666.730390 0.0011 MDMin: 174 16:33:26 -1666.730390 0.0011 MDMin: 175 16:33:27 -1666.730391 0.0011 MDMin: 176 16:33:28 -1666.730391 0.0011 MDMin: 177 16:33:29 -1666.730391 0.0011 MDMin: 178 16:33:30 -1666.730391 0.0011 MDMin: 179 16:33:31 -1666.730392 0.0011 MDMin: 180 16:33:32 -1666.730392 0.0011 MDMin: 181 16:33:33 -1666.730392 0.0011 MDMin: 182 16:33:33 -1666.730393 0.0011 MDMin: 183 16:33:34 -1666.730393 0.0011 MDMin: 184 16:33:34 -1666.730393 0.0010 MDMin: 185 16:33:36 -1666.730393 0.0010 MDMin: 186 16:33:37 -1666.730394 0.0010 MDMin: 187 16:33:38 -1666.730394 0.0010 MDMin: 188 16:33:40 -1666.730394 0.0010 MDMin: 189 16:33:41 -1666.730394 0.0010 MDMin: 190 16:33:42 -1666.730395 0.0010 MDMin: 191 16:33:44 -1666.730395 0.0010 MDMin: 192 16:33:45 -1666.730395 0.0010 MDMin: 193 16:33:47 -1666.730395 0.0010 Optimization terminated successfully. Current function value: 1666.728155 Iterations: 15 Function evaluations: 30 Formation Energy: 2.7386491916681734 Migration Energy: 0.414221952642265 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:33:53 -2649.920584 1.9908 MDMin: 1 16:33:55 -2650.324340 0.9229 MDMin: 2 16:33:56 -2650.618989 0.4004 MDMin: 3 16:33:57 -2650.708065 0.2331 MDMin: 4 16:33:58 -2650.757884 0.2027 MDMin: 5 16:34:00 -2650.788572 0.2463 MDMin: 6 16:34:01 -2650.809327 0.1305 MDMin: 7 16:34:02 -2650.821371 0.1091 MDMin: 8 16:34:03 -2650.833538 0.0917 MDMin: 9 16:34:05 -2650.840022 0.1219 MDMin: 10 16:34:06 -2650.847344 0.0670 MDMin: 11 16:34:06 -2650.851196 0.0605 MDMin: 12 16:34:08 -2650.855148 0.0511 MDMin: 13 16:34:09 -2650.856502 0.0702 MDMin: 14 16:34:09 -2650.859891 0.0406 MDMin: 15 16:34:10 -2650.861597 0.0364 MDMin: 16 16:34:10 -2650.863355 0.0312 MDMin: 17 16:34:11 -2650.862146 0.0563 MDMin: 18 16:34:12 -2650.865210 0.0249 MDMin: 19 16:34:13 -2650.865776 0.0228 MDMin: 20 16:34:13 -2650.865709 0.0294 MDMin: 21 16:34:14 -2650.866548 0.0191 MDMin: 22 16:34:15 -2650.866761 0.0178 MDMin: 23 16:34:16 -2650.866947 0.0164 MDMin: 24 16:34:17 -2650.866847 0.0201 MDMin: 25 16:34:17 -2650.867292 0.0140 MDMin: 26 16:34:18 -2650.867390 0.0129 MDMin: 27 16:34:18 -2650.867478 0.0130 MDMin: 28 16:34:19 -2650.867467 0.0175 MDMin: 29 16:34:20 -2650.867620 0.0103 MDMin: 30 16:34:21 -2650.867674 0.0096 MDMin: 31 16:34:21 -2650.867729 0.0102 MDMin: 32 16:34:22 -2650.867744 0.0174 MDMin: 33 16:34:23 -2650.867782 0.0073 MDMin: 34 16:34:24 -2650.867807 0.0076 MDMin: 35 16:34:25 -2650.867817 0.0105 MDMin: 36 16:34:26 -2650.867840 0.0066 MDMin: 37 16:34:27 -2650.867849 0.0059 MDMin: 38 16:34:28 -2650.867863 0.0059 MDMin: 39 16:34:29 -2650.867874 0.0087 MDMin: 40 16:34:29 -2650.867881 0.0060 MDMin: 41 16:34:29 -2650.867885 0.0048 MDMin: 42 16:34:31 -2650.867893 0.0045 MDMin: 43 16:34:31 -2650.867903 0.0048 MDMin: 44 16:34:32 -2650.867911 0.0104 MDMin: 45 16:34:33 -2650.867913 0.0039 MDMin: 46 16:34:33 -2650.867918 0.0039 MDMin: 47 16:34:34 -2650.867925 0.0037 MDMin: 48 16:34:35 -2650.867931 0.0071 MDMin: 49 16:34:36 -2650.867933 0.0036 MDMin: 50 16:34:37 -2650.867934 0.0035 MDMin: 51 16:34:37 -2650.867937 0.0034 MDMin: 52 16:34:38 -2650.867941 0.0033 MDMin: 53 16:34:39 -2650.867944 0.0061 MDMin: 54 16:34:39 -2650.867945 0.0031 MDMin: 55 16:34:40 -2650.867947 0.0031 MDMin: 56 16:34:41 -2650.867950 0.0030 MDMin: 57 16:34:42 -2650.867953 0.0044 MDMin: 58 16:34:42 -2650.867954 0.0028 MDMin: 59 16:34:43 -2650.867955 0.0027 MDMin: 60 16:34:44 -2650.867957 0.0027 MDMin: 61 16:34:44 -2650.867959 0.0031 MDMin: 62 16:34:45 -2650.867960 0.0025 MDMin: 63 16:34:45 -2650.867961 0.0025 MDMin: 64 16:34:46 -2650.867962 0.0024 MDMin: 65 16:34:46 -2650.867964 0.0023 MDMin: 66 16:34:47 -2650.867965 0.0029 MDMin: 67 16:34:47 -2650.867966 0.0022 MDMin: 68 16:34:47 -2650.867967 0.0022 MDMin: 69 16:34:48 -2650.867969 0.0020 MDMin: 70 16:34:48 -2650.867969 0.0052 MDMin: 71 16:34:49 -2650.867967 0.0064 MDMin: 72 16:34:49 -2650.867974 0.0019 MDMin: 73 16:34:50 -2650.867974 0.0030 MDMin: 74 16:34:50 -2650.867975 0.0033 MDMin: 75 16:34:51 -2650.867977 0.0017 MDMin: 76 16:34:51 -2650.867978 0.0017 MDMin: 77 16:34:51 -2650.867979 0.0017 MDMin: 78 16:34:52 -2650.867980 0.0016 MDMin: 79 16:34:52 -2650.867981 0.0015 MDMin: 80 16:34:53 -2650.867982 0.0015 MDMin: 81 16:34:53 -2650.867983 0.0015 MDMin: 82 16:34:54 -2650.867984 0.0015 MDMin: 83 16:34:54 -2650.867984 0.0014 MDMin: 84 16:34:55 -2650.867985 0.0013 MDMin: 85 16:34:55 -2650.867986 0.0013 MDMin: 86 16:34:56 -2650.867987 0.0013 MDMin: 87 16:34:56 -2650.867988 0.0013 MDMin: 88 16:34:56 -2650.867988 0.0013 MDMin: 89 16:34:57 -2650.867989 0.0012 MDMin: 90 16:34:57 -2650.867990 0.0012 MDMin: 91 16:34:57 -2650.867990 0.0012 MDMin: 92 16:34:58 -2650.867991 0.0012 MDMin: 93 16:34:58 -2650.867992 0.0012 MDMin: 94 16:34:59 -2650.867993 0.0012 MDMin: 95 16:34:59 -2650.867993 0.0012 MDMin: 96 16:34:59 -2650.867994 0.0012 MDMin: 97 16:35:00 -2650.867994 0.0012 MDMin: 98 16:35:00 -2650.867995 0.0013 MDMin: 99 16:35:01 -2650.867996 0.0013 MDMin: 100 16:35:01 -2650.867996 0.0013 MDMin: 101 16:35:01 -2650.867997 0.0013 MDMin: 102 16:35:02 -2650.867998 0.0013 MDMin: 103 16:35:02 -2650.867998 0.0013 MDMin: 104 16:35:02 -2650.867999 0.0013 MDMin: 105 16:35:03 -2650.867999 0.0013 MDMin: 106 16:35:03 -2650.868000 0.0013 MDMin: 107 16:35:03 -2650.868001 0.0013 MDMin: 108 16:35:04 -2650.868001 0.0013 MDMin: 109 16:35:04 -2650.868002 0.0012 MDMin: 110 16:35:04 -2650.868002 0.0013 MDMin: 111 16:35:04 -2650.868003 0.0012 MDMin: 112 16:35:05 -2650.868004 0.0012 MDMin: 113 16:35:05 -2650.868004 0.0012 MDMin: 114 16:35:05 -2650.868005 0.0012 MDMin: 115 16:35:05 -2650.868005 0.0012 MDMin: 116 16:35:06 -2650.868006 0.0012 MDMin: 117 16:35:06 -2650.868006 0.0012 MDMin: 118 16:35:06 -2650.868007 0.0012 MDMin: 119 16:35:07 -2650.868007 0.0012 MDMin: 120 16:35:07 -2650.868008 0.0012 MDMin: 121 16:35:07 -2650.868008 0.0012 MDMin: 122 16:35:08 -2650.868009 0.0012 MDMin: 123 16:35:08 -2650.868009 0.0012 MDMin: 124 16:35:08 -2650.868010 0.0012 MDMin: 125 16:35:09 -2650.868010 0.0012 MDMin: 126 16:35:09 -2650.868011 0.0012 MDMin: 127 16:35:09 -2650.868011 0.0012 MDMin: 128 16:35:10 -2650.868012 0.0012 MDMin: 129 16:35:10 -2650.868012 0.0012 MDMin: 130 16:35:10 -2650.868012 0.0012 MDMin: 131 16:35:11 -2650.868013 0.0012 MDMin: 132 16:35:11 -2650.868013 0.0011 MDMin: 133 16:35:11 -2650.868014 0.0011 MDMin: 134 16:35:11 -2650.868014 0.0011 MDMin: 135 16:35:12 -2650.868015 0.0011 MDMin: 136 16:35:12 -2650.868015 0.0011 MDMin: 137 16:35:12 -2650.868016 0.0011 MDMin: 138 16:35:12 -2650.868016 0.0011 MDMin: 139 16:35:13 -2650.868016 0.0011 MDMin: 140 16:35:13 -2650.868017 0.0011 MDMin: 141 16:35:13 -2650.868017 0.0011 MDMin: 142 16:35:14 -2650.868018 0.0011 MDMin: 143 16:35:14 -2650.868018 0.0011 MDMin: 144 16:35:14 -2650.868019 0.0011 MDMin: 145 16:35:14 -2650.868019 0.0011 MDMin: 146 16:35:15 -2650.868020 0.0011 MDMin: 147 16:35:15 -2650.868020 0.0011 MDMin: 148 16:35:15 -2650.868020 0.0010 MDMin: 149 16:35:15 -2650.868021 0.0010 MDMin: 150 16:35:16 -2650.868021 0.0010 MDMin: 151 16:35:16 -2650.868021 0.0010 MDMin: 152 16:35:16 -2650.868022 0.0010 MDMin: 153 16:35:17 -2650.868022 0.0010 MDMin: 154 16:35:17 -2650.868022 0.0010 MDMin: 155 16:35:17 -2650.868023 0.0010 MDMin: 156 16:35:17 -2650.868023 0.0010 MDMin: 157 16:35:18 -2650.868024 0.0010 Optimization terminated successfully. Current function value: 2650.865784 Iterations: 15 Function evaluations: 30 Formation Energy: 2.7141001332201995 Migration Energy: 0.4073610400555481 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.4250768709426893, 2.780529355521594] [6, 0.414221952642265, 2.7386491916681734] [7, 0.4073610400555481, 2.7141001332201995] [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: [0.4250768709426893, 0.414221952642265] Fitting Results: (array([0.39931135, 3.22069005]), 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: [0.414221952642265, 0.4073610400555481] Fitting Results: (array([0.39569209, 4.00245112]), 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: [0.4250768709426893, 0.414221952642265, 0.4073610400555481] Fitting Results: (array([0.39768884, 3.44760713]), array([5.08071487e-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: [2.780529355521594, 2.7386491916681734] Fitting Results: (array([ 2.68112149, 12.42598268]), 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: [2.7386491916681734, 2.7141001332201995] Fitting Results: (array([ 2.6723474 , 14.32118616]), 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: [2.780529355521594, 2.7386491916681734, 2.7141001332201995] Fitting Results: (array([ 2.67718809, 12.97609201]), array([2.98599057e-06]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.3956920863647539, 0.001996756856560755] Vacancy Formation Energy: [2.672347403891362, 0.004840686855387855] 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" 0.3956920863647539 "source-unit" "eV" "source-std-uncert-value" 0.001996756856560755 } "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" 2.8755435347557072 "source-unit" "angstrom" } "host-b" { "source-value" 2.8755435347557072 "source-unit" "angstrom" } "host-c" { "source-value" 2.8755435347557072 "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" 2.672347403891362 "source-unit" "eV" "source-std-uncert-value" 0.004840686855387855 } "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" 2.8755435347557072 "source-unit" "angstrom" } "host-b" { "source-value" 2.8755435347557072 "source-unit" "angstrom" } "host-c" { "source-value" 2.8755435347557072 "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" -7.748867868746258 "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" 2.8755435347557072 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8755435347557072 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8755435347557072 "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" ] } } ]