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: Ti EAM_Dynamo_MendelevUnderwoodAckland_2016pot1_Ti__MO_143373446649_000 hcp [2.946534006207334, 4.704308701085534] 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 10:25:21 -1326.719923 1.7505 MDMin: 1 10:25:21 -1326.982466 1.3059 MDMin: 2 10:25:22 -1327.372106 0.4578 MDMin: 3 10:25:22 -1327.552166 0.1847 MDMin: 4 10:25:23 -1327.618277 0.3178 MDMin: 5 10:25:23 -1327.638227 0.3043 MDMin: 6 10:25:24 -1327.645603 0.0695 MDMin: 7 10:25:24 -1327.654591 0.0567 MDMin: 8 10:25:25 -1327.663736 0.1073 MDMin: 9 10:25:25 -1327.670857 0.2520 MDMin: 10 10:25:26 -1327.672731 0.1961 MDMin: 11 10:25:26 -1327.673332 0.0693 MDMin: 12 10:25:27 -1327.674715 0.0548 MDMin: 13 10:25:27 -1327.676353 0.0522 MDMin: 14 10:25:27 -1327.677946 0.0856 MDMin: 15 10:25:27 -1327.678986 0.0987 MDMin: 16 10:25:27 -1327.679519 0.0241 MDMin: 17 10:25:28 -1327.680210 0.0198 MDMin: 18 10:25:28 -1327.681077 0.0237 MDMin: 19 10:25:28 -1327.681992 0.0481 MDMin: 20 10:25:29 -1327.682714 0.0922 MDMin: 21 10:25:30 -1327.682957 0.0160 MDMin: 22 10:25:30 -1327.683263 0.0096 MDMin: 23 10:25:31 -1327.683661 0.0113 MDMin: 24 10:25:31 -1327.684118 0.0192 MDMin: 25 10:25:32 -1327.684565 0.0439 MDMin: 26 10:25:32 -1327.684812 0.0523 MDMin: 27 10:25:33 -1327.684892 0.0126 MDMin: 28 10:25:34 -1327.685035 0.0084 MDMin: 29 10:25:34 -1327.685197 0.0094 MDMin: 30 10:25:34 -1327.685379 0.0166 MDMin: 31 10:25:35 -1327.685546 0.0320 MDMin: 32 10:25:35 -1327.685633 0.0245 MDMin: 33 10:25:36 -1327.685681 0.0047 MDMin: 34 10:25:36 -1327.685753 0.0046 MDMin: 35 10:25:37 -1327.685845 0.0043 MDMin: 36 10:25:37 -1327.685951 0.0097 MDMin: 37 10:25:38 -1327.686058 0.0304 MDMin: 38 10:25:38 -1327.686113 0.0512 MDMin: 39 10:25:39 -1327.686120 0.0324 MDMin: 40 10:25:39 -1327.686142 0.0090 MDMin: 41 10:25:40 -1327.686168 0.0044 MDMin: 42 10:25:40 -1327.686202 0.0053 MDMin: 43 10:25:41 -1327.686243 0.0088 MDMin: 44 10:25:42 -1327.686283 0.0183 MDMin: 45 10:25:43 -1327.686306 0.0181 MDMin: 46 10:25:43 -1327.686317 0.0028 MDMin: 47 10:25:44 -1327.686334 0.0027 MDMin: 48 10:25:44 -1327.686358 0.0026 MDMin: 49 10:25:45 -1327.686386 0.0024 MDMin: 50 10:25:46 -1327.686417 0.0022 MDMin: 51 10:25:46 -1327.686449 0.0033 MDMin: 52 10:25:47 -1327.686477 0.0194 MDMin: 53 10:25:48 -1327.686483 0.0160 MDMin: 54 10:25:49 -1327.686484 0.0099 MDMin: 55 10:25:50 -1327.686488 0.0024 MDMin: 56 10:25:50 -1327.686493 0.0020 MDMin: 57 10:25:51 -1327.686500 0.0028 MDMin: 58 10:25:52 -1327.686507 0.0057 MDMin: 59 10:25:53 -1327.686513 0.0096 MDMin: 60 10:25:54 -1327.686515 0.0022 MDMin: 61 10:25:54 -1327.686518 0.0020 MDMin: 62 10:25:55 -1327.686522 0.0020 MDMin: 63 10:25:56 -1327.686527 0.0031 MDMin: 64 10:25:56 -1327.686532 0.0068 MDMin: 65 10:25:57 -1327.686534 0.0057 MDMin: 66 10:25:58 -1327.686535 0.0021 MDMin: 67 10:25:59 -1327.686537 0.0021 MDMin: 68 10:25:59 -1327.686540 0.0021 MDMin: 69 10:26:00 -1327.686543 0.0022 MDMin: 70 10:26:01 -1327.686547 0.0022 MDMin: 71 10:26:02 -1327.686550 0.0063 MDMin: 72 10:26:02 -1327.686551 0.0060 MDMin: 73 10:26:03 -1327.686551 0.0038 MDMin: 74 10:26:04 -1327.686552 0.0022 MDMin: 75 10:26:05 -1327.686553 0.0022 MDMin: 76 10:26:05 -1327.686554 0.0022 MDMin: 77 10:26:06 -1327.686556 0.0022 MDMin: 78 10:26:07 -1327.686557 0.0036 MDMin: 79 10:26:08 -1327.686558 0.0034 MDMin: 80 10:26:08 -1327.686558 0.0022 MDMin: 81 10:26:09 -1327.686559 0.0022 MDMin: 82 10:26:10 -1327.686560 0.0022 MDMin: 83 10:26:10 -1327.686561 0.0022 MDMin: 84 10:26:11 -1327.686562 0.0027 MDMin: 85 10:26:12 -1327.686562 0.0027 MDMin: 86 10:26:12 -1327.686563 0.0022 MDMin: 87 10:26:13 -1327.686563 0.0022 MDMin: 88 10:26:14 -1327.686564 0.0022 MDMin: 89 10:26:15 -1327.686564 0.0022 MDMin: 90 10:26:16 -1327.686565 0.0022 MDMin: 91 10:26:17 -1327.686566 0.0035 MDMin: 92 10:26:18 -1327.686566 0.0022 MDMin: 93 10:26:19 -1327.686567 0.0022 MDMin: 94 10:26:20 -1327.686567 0.0022 MDMin: 95 10:26:20 -1327.686568 0.0022 MDMin: 96 10:26:21 -1327.686568 0.0022 MDMin: 97 10:26:21 -1327.686568 0.0022 MDMin: 98 10:26:22 -1327.686569 0.0022 MDMin: 99 10:26:23 -1327.686569 0.0022 MDMin: 100 10:26:24 -1327.686570 0.0022 MDMin: 101 10:26:24 -1327.686570 0.0021 MDMin: 102 10:26:25 -1327.686571 0.0021 MDMin: 103 10:26:26 -1327.686571 0.0021 MDMin: 104 10:26:26 -1327.686571 0.0021 MDMin: 105 10:26:27 -1327.686571 0.0021 MDMin: 106 10:26:28 -1327.686572 0.0021 MDMin: 107 10:26:29 -1327.686572 0.0021 MDMin: 108 10:26:30 -1327.686573 0.0021 MDMin: 109 10:26:31 -1327.686573 0.0021 MDMin: 110 10:26:32 -1327.686573 0.0021 MDMin: 111 10:26:33 -1327.686573 0.0021 MDMin: 112 10:26:34 -1327.686574 0.0021 MDMin: 113 10:26:35 -1327.686574 0.0020 MDMin: 114 10:26:36 -1327.686575 0.0020 MDMin: 115 10:26:36 -1327.686575 0.0020 MDMin: 116 10:26:37 -1327.686575 0.0020 MDMin: 117 10:26:38 -1327.686575 0.0020 MDMin: 118 10:26:38 -1327.686576 0.0020 MDMin: 119 10:26:38 -1327.686576 0.0020 MDMin: 120 10:26:38 -1327.686577 0.0020 MDMin: 121 10:26:38 -1327.686577 0.0020 MDMin: 122 10:26:39 -1327.686577 0.0020 MDMin: 123 10:26:39 -1327.686577 0.0019 MDMin: 124 10:26:40 -1327.686578 0.0019 MDMin: 125 10:26:41 -1327.686578 0.0019 MDMin: 126 10:26:42 -1327.686579 0.0019 MDMin: 127 10:26:42 -1327.686579 0.0019 MDMin: 128 10:26:43 -1327.686580 0.0022 MDMin: 129 10:26:44 -1327.686580 0.0019 MDMin: 130 10:26:45 -1327.686580 0.0019 MDMin: 131 10:26:45 -1327.686580 0.0019 MDMin: 132 10:26:46 -1327.686581 0.0018 MDMin: 133 10:26:47 -1327.686581 0.0018 MDMin: 134 10:26:47 -1327.686581 0.0018 MDMin: 135 10:26:48 -1327.686581 0.0018 MDMin: 136 10:26:49 -1327.686581 0.0018 MDMin: 137 10:26:50 -1327.686582 0.0018 MDMin: 138 10:26:50 -1327.686582 0.0018 MDMin: 139 10:26:51 -1327.686582 0.0018 MDMin: 140 10:26:52 -1327.686583 0.0018 MDMin: 141 10:26:53 -1327.686583 0.0018 MDMin: 142 10:26:53 -1327.686583 0.0018 MDMin: 143 10:26:54 -1327.686583 0.0018 MDMin: 144 10:26:55 -1327.686583 0.0018 MDMin: 145 10:26:57 -1327.686584 0.0018 MDMin: 146 10:26:57 -1327.686584 0.0018 MDMin: 147 10:26:58 -1327.686584 0.0018 MDMin: 148 10:26:59 -1327.686584 0.0018 MDMin: 149 10:26:59 -1327.686585 0.0017 MDMin: 150 10:26:59 -1327.686585 0.0017 MDMin: 151 10:27:00 -1327.686585 0.0017 MDMin: 152 10:27:01 -1327.686585 0.0017 MDMin: 153 10:27:02 -1327.686586 0.0017 MDMin: 154 10:27:02 -1327.686586 0.0017 MDMin: 155 10:27:03 -1327.686586 0.0017 MDMin: 156 10:27:04 -1327.686586 0.0017 MDMin: 157 10:27:04 -1327.686586 0.0017 MDMin: 158 10:27:05 -1327.686587 0.0017 MDMin: 159 10:27:05 -1327.686587 0.0017 MDMin: 160 10:27:06 -1327.686587 0.0017 MDMin: 161 10:27:07 -1327.686587 0.0017 MDMin: 162 10:27:07 -1327.686587 0.0017 MDMin: 163 10:27:08 -1327.686588 0.0017 MDMin: 164 10:27:08 -1327.686588 0.0017 MDMin: 165 10:27:09 -1327.686588 0.0016 MDMin: 166 10:27:10 -1327.686588 0.0016 MDMin: 167 10:27:11 -1327.686588 0.0016 MDMin: 168 10:27:11 -1327.686588 0.0016 MDMin: 169 10:27:12 -1327.686589 0.0016 MDMin: 170 10:27:13 -1327.686589 0.0016 MDMin: 171 10:27:13 -1327.686589 0.0016 MDMin: 172 10:27:14 -1327.686589 0.0016 MDMin: 173 10:27:15 -1327.686589 0.0016 MDMin: 174 10:27:15 -1327.686589 0.0016 MDMin: 175 10:27:15 -1327.686589 0.0016 MDMin: 176 10:27:16 -1327.686590 0.0016 MDMin: 177 10:27:17 -1327.686590 0.0016 MDMin: 178 10:27:17 -1327.686590 0.0016 MDMin: 179 10:27:18 -1327.686590 0.0016 MDMin: 180 10:27:18 -1327.686590 0.0016 MDMin: 181 10:27:19 -1327.686590 0.0016 MDMin: 182 10:27:19 -1327.686591 0.0016 MDMin: 183 10:27:20 -1327.686591 0.0016 MDMin: 184 10:27:21 -1327.686591 0.0015 MDMin: 185 10:27:22 -1327.686591 0.0015 MDMin: 186 10:27:23 -1327.686591 0.0015 MDMin: 187 10:27:24 -1327.686591 0.0015 MDMin: 188 10:27:24 -1327.686591 0.0015 MDMin: 189 10:27:25 -1327.686591 0.0015 MDMin: 190 10:27:25 -1327.686591 0.0015 MDMin: 191 10:27:26 -1327.686591 0.0015 MDMin: 192 10:27:26 -1327.686592 0.0015 MDMin: 193 10:27:27 -1327.686592 0.0015 MDMin: 194 10:27:28 -1327.686592 0.0015 MDMin: 195 10:27:28 -1327.686592 0.0015 MDMin: 196 10:27:29 -1327.686592 0.0016 MDMin: 197 10:27:29 -1327.686592 0.0015 MDMin: 198 10:27:30 -1327.686592 0.0015 MDMin: 199 10:27:30 -1327.686592 0.0015 MDMin: 200 10:27:31 -1327.686592 0.0015 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1327.686350 Iterations: 15 Function evaluations: 30 Formation Energy: 2.748735915854013 Migration Energy: 0.5999591201582462 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:27:33 -2299.608781 1.7427 MDMin: 1 10:27:34 -2299.869346 1.3006 MDMin: 2 10:27:34 -2300.256715 0.4578 MDMin: 3 10:27:35 -2300.435248 0.1843 MDMin: 4 10:27:35 -2300.500368 0.3146 MDMin: 5 10:27:36 -2300.519592 0.2946 MDMin: 6 10:27:37 -2300.526879 0.0682 MDMin: 7 10:27:38 -2300.535679 0.0555 MDMin: 8 10:27:39 -2300.544632 0.1087 MDMin: 9 10:27:40 -2300.551593 0.2523 MDMin: 10 10:27:41 -2300.553475 0.1870 MDMin: 11 10:27:42 -2300.554172 0.0513 MDMin: 12 10:27:43 -2300.555655 0.0483 MDMin: 13 10:27:44 -2300.557456 0.0537 MDMin: 14 10:27:44 -2300.559195 0.1003 MDMin: 15 10:27:45 -2300.560210 0.1065 MDMin: 16 10:27:45 -2300.560660 0.0123 MDMin: 17 10:27:46 -2300.561376 0.0108 MDMin: 18 10:27:47 -2300.562302 0.0098 MDMin: 19 10:27:47 -2300.563330 0.0149 MDMin: 20 10:27:48 -2300.564362 0.0455 MDMin: 21 10:27:49 -2300.565085 0.1558 MDMin: 22 10:27:50 -2300.565159 0.0755 MDMin: 23 10:27:50 -2300.565369 0.0418 MDMin: 24 10:27:51 -2300.565510 0.0099 MDMin: 25 10:27:52 -2300.565718 0.0080 MDMin: 26 10:27:52 -2300.565975 0.0105 MDMin: 27 10:27:53 -2300.566231 0.0211 MDMin: 28 10:27:54 -2300.566465 0.0496 MDMin: 29 10:27:54 -2300.566569 0.0332 MDMin: 30 10:27:55 -2300.566624 0.0052 MDMin: 31 10:27:56 -2300.566717 0.0050 MDMin: 32 10:27:56 -2300.566841 0.0048 MDMin: 33 10:27:57 -2300.566988 0.0047 MDMin: 34 10:27:58 -2300.567150 0.0134 MDMin: 35 10:27:58 -2300.567298 0.0469 MDMin: 36 10:27:58 -2300.567342 0.0239 MDMin: 37 10:27:59 -2300.567361 0.0079 MDMin: 38 10:27:59 -2300.567400 0.0040 MDMin: 39 10:28:00 -2300.567454 0.0044 MDMin: 40 10:28:00 -2300.567521 0.0077 MDMin: 41 10:28:00 -2300.567592 0.0177 MDMin: 42 10:28:00 -2300.567645 0.0310 MDMin: 43 10:28:01 -2300.567661 0.0030 MDMin: 44 10:28:01 -2300.567691 0.0029 MDMin: 45 10:28:02 -2300.567730 0.0028 MDMin: 46 10:28:02 -2300.567777 0.0042 MDMin: 47 10:28:02 -2300.567829 0.0121 MDMin: 48 10:28:03 -2300.567870 0.0309 MDMin: 49 10:28:03 -2300.567878 0.0051 MDMin: 50 10:28:04 -2300.567896 0.0042 MDMin: 51 10:28:04 -2300.567919 0.0057 MDMin: 52 10:28:05 -2300.567943 0.0103 MDMin: 53 10:28:05 -2300.567963 0.0154 MDMin: 54 10:28:05 -2300.567973 0.0056 MDMin: 55 10:28:06 -2300.567984 0.0032 MDMin: 56 10:28:06 -2300.567998 0.0036 MDMin: 57 10:28:06 -2300.568015 0.0059 MDMin: 58 10:28:07 -2300.568032 0.0112 MDMin: 59 10:28:07 -2300.568042 0.0109 MDMin: 60 10:28:07 -2300.568048 0.0019 MDMin: 61 10:28:08 -2300.568056 0.0019 MDMin: 62 10:28:08 -2300.568067 0.0019 MDMin: 63 10:28:08 -2300.568080 0.0037 MDMin: 64 10:28:09 -2300.568094 0.0094 MDMin: 65 10:28:09 -2300.568102 0.0124 MDMin: 66 10:28:10 -2300.568104 0.0034 MDMin: 67 10:28:10 -2300.568109 0.0021 MDMin: 68 10:28:10 -2300.568115 0.0024 MDMin: 69 10:28:11 -2300.568123 0.0040 MDMin: 70 10:28:11 -2300.568130 0.0074 MDMin: 71 10:28:12 -2300.568134 0.0066 MDMin: 72 10:28:12 -2300.568137 0.0021 MDMin: 73 10:28:13 -2300.568141 0.0021 MDMin: 74 10:28:13 -2300.568145 0.0021 MDMin: 75 10:28:13 -2300.568151 0.0025 MDMin: 76 10:28:14 -2300.568157 0.0059 MDMin: 77 10:28:14 -2300.568160 0.0072 MDMin: 78 10:28:14 -2300.568162 0.0021 MDMin: 79 10:28:14 -2300.568164 0.0022 MDMin: 80 10:28:14 -2300.568167 0.0022 MDMin: 81 10:28:15 -2300.568171 0.0022 MDMin: 82 10:28:15 -2300.568174 0.0045 MDMin: 83 10:28:15 -2300.568177 0.0051 MDMin: 84 10:28:16 -2300.568178 0.0022 MDMin: 85 10:28:16 -2300.568179 0.0022 MDMin: 86 10:28:17 -2300.568181 0.0022 MDMin: 87 10:28:17 -2300.568184 0.0022 MDMin: 88 10:28:17 -2300.568187 0.0032 MDMin: 89 10:28:17 -2300.568189 0.0076 MDMin: 90 10:28:18 -2300.568190 0.0024 MDMin: 91 10:28:18 -2300.568191 0.0022 MDMin: 92 10:28:18 -2300.568192 0.0022 MDMin: 93 10:28:18 -2300.568193 0.0022 MDMin: 94 10:28:18 -2300.568194 0.0027 MDMin: 95 10:28:19 -2300.568195 0.0023 MDMin: 96 10:28:19 -2300.568196 0.0022 MDMin: 97 10:28:19 -2300.568197 0.0022 MDMin: 98 10:28:20 -2300.568198 0.0022 MDMin: 99 10:28:20 -2300.568199 0.0022 MDMin: 100 10:28:20 -2300.568200 0.0024 MDMin: 101 10:28:20 -2300.568200 0.0022 MDMin: 102 10:28:21 -2300.568201 0.0022 MDMin: 103 10:28:21 -2300.568202 0.0022 MDMin: 104 10:28:21 -2300.568203 0.0022 MDMin: 105 10:28:21 -2300.568204 0.0022 MDMin: 106 10:28:22 -2300.568204 0.0022 MDMin: 107 10:28:22 -2300.568205 0.0022 MDMin: 108 10:28:22 -2300.568205 0.0022 MDMin: 109 10:28:23 -2300.568206 0.0022 MDMin: 110 10:28:23 -2300.568207 0.0022 MDMin: 111 10:28:23 -2300.568207 0.0022 MDMin: 112 10:28:23 -2300.568208 0.0021 MDMin: 113 10:28:24 -2300.568208 0.0021 MDMin: 114 10:28:24 -2300.568209 0.0021 MDMin: 115 10:28:24 -2300.568209 0.0021 MDMin: 116 10:28:24 -2300.568210 0.0021 MDMin: 117 10:28:24 -2300.568210 0.0021 MDMin: 118 10:28:25 -2300.568211 0.0021 MDMin: 119 10:28:25 -2300.568211 0.0021 MDMin: 120 10:28:25 -2300.568212 0.0021 MDMin: 121 10:28:25 -2300.568212 0.0021 MDMin: 122 10:28:26 -2300.568213 0.0021 MDMin: 123 10:28:26 -2300.568213 0.0021 MDMin: 124 10:28:26 -2300.568213 0.0021 MDMin: 125 10:28:26 -2300.568214 0.0021 MDMin: 126 10:28:26 -2300.568214 0.0021 MDMin: 127 10:28:27 -2300.568215 0.0020 MDMin: 128 10:28:27 -2300.568215 0.0020 MDMin: 129 10:28:28 -2300.568215 0.0020 MDMin: 130 10:28:28 -2300.568216 0.0020 MDMin: 131 10:28:28 -2300.568216 0.0020 MDMin: 132 10:28:29 -2300.568217 0.0020 MDMin: 133 10:28:29 -2300.568217 0.0020 MDMin: 134 10:28:29 -2300.568217 0.0020 MDMin: 135 10:28:30 -2300.568218 0.0020 MDMin: 136 10:28:30 -2300.568218 0.0020 MDMin: 137 10:28:30 -2300.568218 0.0020 MDMin: 138 10:28:30 -2300.568219 0.0020 MDMin: 139 10:28:31 -2300.568219 0.0019 MDMin: 140 10:28:31 -2300.568219 0.0019 MDMin: 141 10:28:31 -2300.568220 0.0019 MDMin: 142 10:28:32 -2300.568220 0.0019 MDMin: 143 10:28:32 -2300.568220 0.0019 MDMin: 144 10:28:32 -2300.568221 0.0019 MDMin: 145 10:28:32 -2300.568221 0.0019 MDMin: 146 10:28:33 -2300.568221 0.0019 MDMin: 147 10:28:33 -2300.568221 0.0019 MDMin: 148 10:28:33 -2300.568222 0.0019 MDMin: 149 10:28:33 -2300.568222 0.0019 MDMin: 150 10:28:34 -2300.568223 0.0018 MDMin: 151 10:28:34 -2300.568223 0.0018 MDMin: 152 10:28:34 -2300.568223 0.0018 MDMin: 153 10:28:35 -2300.568223 0.0018 MDMin: 154 10:28:35 -2300.568224 0.0018 MDMin: 155 10:28:35 -2300.568224 0.0018 MDMin: 156 10:28:36 -2300.568224 0.0018 MDMin: 157 10:28:36 -2300.568225 0.0018 MDMin: 158 10:28:36 -2300.568225 0.0018 MDMin: 159 10:28:37 -2300.568225 0.0018 MDMin: 160 10:28:37 -2300.568225 0.0018 MDMin: 161 10:28:37 -2300.568226 0.0018 MDMin: 162 10:28:38 -2300.568226 0.0018 MDMin: 163 10:28:38 -2300.568226 0.0017 MDMin: 164 10:28:38 -2300.568227 0.0017 MDMin: 165 10:28:38 -2300.568227 0.0017 MDMin: 166 10:28:39 -2300.568227 0.0017 MDMin: 167 10:28:39 -2300.568227 0.0017 MDMin: 168 10:28:39 -2300.568228 0.0017 MDMin: 169 10:28:39 -2300.568228 0.0017 MDMin: 170 10:28:39 -2300.568228 0.0017 MDMin: 171 10:28:39 -2300.568228 0.0017 MDMin: 172 10:28:40 -2300.568228 0.0017 MDMin: 173 10:28:40 -2300.568229 0.0017 MDMin: 174 10:28:40 -2300.568229 0.0017 MDMin: 175 10:28:40 -2300.568229 0.0017 MDMin: 176 10:28:40 -2300.568230 0.0017 MDMin: 177 10:28:41 -2300.568230 0.0017 MDMin: 178 10:28:41 -2300.568230 0.0017 MDMin: 179 10:28:41 -2300.568230 0.0017 MDMin: 180 10:28:41 -2300.568230 0.0017 MDMin: 181 10:28:41 -2300.568230 0.0017 MDMin: 182 10:28:42 -2300.568231 0.0016 MDMin: 183 10:28:42 -2300.568231 0.0016 MDMin: 184 10:28:42 -2300.568231 0.0016 MDMin: 185 10:28:42 -2300.568231 0.0016 MDMin: 186 10:28:42 -2300.568231 0.0016 MDMin: 187 10:28:42 -2300.568231 0.0016 MDMin: 188 10:28:43 -2300.568232 0.0016 MDMin: 189 10:28:43 -2300.568232 0.0016 MDMin: 190 10:28:43 -2300.568232 0.0016 MDMin: 191 10:28:43 -2300.568232 0.0016 MDMin: 192 10:28:43 -2300.568232 0.0016 MDMin: 193 10:28:43 -2300.568232 0.0016 MDMin: 194 10:28:43 -2300.568232 0.0016 MDMin: 195 10:28:44 -2300.568233 0.0016 MDMin: 196 10:28:44 -2300.568233 0.0016 MDMin: 197 10:28:44 -2300.568233 0.0016 MDMin: 198 10:28:44 -2300.568233 0.0016 MDMin: 199 10:28:44 -2300.568233 0.0016 MDMin: 200 10:28:44 -2300.568233 0.0016 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2300.568027 Iterations: 16 Function evaluations: 32 Formation Energy: 2.7456861715518244 Migration Energy: 0.6063853203640974 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:28:46 -3657.374355 1.7374 MDMin: 1 10:28:46 -3657.633597 1.2967 MDMin: 2 10:28:46 -3658.019366 0.4574 MDMin: 3 10:28:47 -3658.197445 0.1840 MDMin: 4 10:28:47 -3658.262379 0.3145 MDMin: 5 10:28:47 -3658.281303 0.2880 MDMin: 6 10:28:47 -3658.288633 0.0675 MDMin: 7 10:28:48 -3658.297379 0.0570 MDMin: 8 10:28:48 -3658.306235 0.1110 MDMin: 9 10:28:48 -3658.313040 0.2542 MDMin: 10 10:28:48 -3658.314880 0.1700 MDMin: 11 10:28:48 -3658.315696 0.0311 MDMin: 12 10:28:48 -3658.317256 0.0347 MDMin: 13 10:28:49 -3658.319211 0.0430 MDMin: 14 10:28:49 -3658.321174 0.1027 MDMin: 15 10:28:49 -3658.322355 0.1398 MDMin: 16 10:28:49 -3658.322645 0.0428 MDMin: 17 10:28:50 -3658.323303 0.0338 MDMin: 18 10:28:50 -3658.324037 0.0434 MDMin: 19 10:28:50 -3658.324729 0.0613 MDMin: 20 10:28:50 -3658.325218 0.0584 MDMin: 21 10:28:51 -3658.325551 0.0275 MDMin: 22 10:28:51 -3658.325922 0.0218 MDMin: 23 10:28:51 -3658.326357 0.0270 MDMin: 24 10:28:52 -3658.326793 0.0427 MDMin: 25 10:28:52 -3658.327118 0.0518 MDMin: 26 10:28:52 -3658.327296 0.0182 MDMin: 27 10:28:52 -3658.327502 0.0122 MDMin: 28 10:28:53 -3658.327755 0.0143 MDMin: 29 10:28:53 -3658.328002 0.0245 MDMin: 30 10:28:53 -3658.328204 0.0404 MDMin: 31 10:28:54 -3658.328309 0.0230 MDMin: 32 10:28:54 -3658.328393 0.0076 MDMin: 33 10:28:54 -3658.328502 0.0065 MDMin: 34 10:28:54 -3658.328637 0.0082 MDMin: 35 10:28:55 -3658.328782 0.0145 MDMin: 36 10:28:55 -3658.328905 0.0269 MDMin: 37 10:28:55 -3658.328961 0.0155 MDMin: 38 10:28:55 -3658.329012 0.0106 MDMin: 39 10:28:55 -3658.329076 0.0116 MDMin: 40 10:28:56 -3658.329149 0.0191 MDMin: 41 10:28:56 -3658.329212 0.0268 MDMin: 42 10:28:56 -3658.329248 0.0138 MDMin: 43 10:28:56 -3658.329283 0.0071 MDMin: 44 10:28:56 -3658.329328 0.0073 MDMin: 45 10:28:57 -3658.329382 0.0113 MDMin: 46 10:28:57 -3658.329438 0.0203 MDMin: 47 10:28:57 -3658.329475 0.0207 MDMin: 48 10:28:57 -3658.329497 0.0056 MDMin: 49 10:28:57 -3658.329527 0.0042 MDMin: 50 10:28:57 -3658.329567 0.0058 MDMin: 51 10:28:57 -3658.329613 0.0114 MDMin: 52 10:28:58 -3658.329655 0.0225 MDMin: 53 10:28:58 -3658.329675 0.0126 MDMin: 54 10:28:58 -3658.329692 0.0036 MDMin: 55 10:28:58 -3658.329715 0.0031 MDMin: 56 10:28:58 -3658.329745 0.0047 MDMin: 57 10:28:58 -3658.329780 0.0099 MDMin: 58 10:28:59 -3658.329811 0.0207 MDMin: 59 10:28:59 -3658.329825 0.0092 MDMin: 60 10:28:59 -3658.329837 0.0029 MDMin: 61 10:28:59 -3658.329855 0.0027 MDMin: 62 10:29:00 -3658.329877 0.0042 MDMin: 63 10:29:00 -3658.329902 0.0090 MDMin: 64 10:29:00 -3658.329924 0.0179 MDMin: 65 10:29:01 -3658.329934 0.0060 MDMin: 66 10:29:01 -3658.329943 0.0027 MDMin: 67 10:29:01 -3658.329957 0.0028 MDMin: 68 10:29:01 -3658.329974 0.0047 MDMin: 69 10:29:01 -3658.329992 0.0098 MDMin: 70 10:29:01 -3658.330005 0.0146 MDMin: 71 10:29:01 -3658.330011 0.0019 MDMin: 72 10:29:02 -3658.330019 0.0019 MDMin: 73 10:29:02 -3658.330031 0.0019 MDMin: 74 10:29:02 -3658.330045 0.0033 MDMin: 75 10:29:02 -3658.330061 0.0087 MDMin: 76 10:29:02 -3658.330072 0.0159 MDMin: 77 10:29:02 -3658.330075 0.0034 MDMin: 78 10:29:03 -3658.330081 0.0025 MDMin: 79 10:29:03 -3658.330089 0.0032 MDMin: 80 10:29:03 -3658.330098 0.0055 MDMin: 81 10:29:03 -3658.330106 0.0093 MDMin: 82 10:29:03 -3658.330110 0.0055 MDMin: 83 10:29:03 -3658.330114 0.0023 MDMin: 84 10:29:03 -3658.330120 0.0021 MDMin: 85 10:29:04 -3658.330126 0.0031 MDMin: 86 10:29:04 -3658.330133 0.0058 MDMin: 87 10:29:04 -3658.330139 0.0086 MDMin: 88 10:29:04 -3658.330142 0.0024 MDMin: 89 10:29:04 -3658.330145 0.0021 MDMin: 90 10:29:04 -3658.330150 0.0021 MDMin: 91 10:29:04 -3658.330155 0.0034 MDMin: 92 10:29:05 -3658.330161 0.0067 MDMin: 93 10:29:05 -3658.330164 0.0063 MDMin: 94 10:29:05 -3658.330166 0.0021 MDMin: 95 10:29:05 -3658.330169 0.0021 MDMin: 96 10:29:05 -3658.330173 0.0021 MDMin: 97 10:29:05 -3658.330177 0.0021 MDMin: 98 10:29:06 -3658.330182 0.0051 MDMin: 99 10:29:06 -3658.330186 0.0088 MDMin: 100 10:29:06 -3658.330187 0.0023 MDMin: 101 10:29:06 -3658.330189 0.0021 MDMin: 102 10:29:06 -3658.330191 0.0021 MDMin: 103 10:29:07 -3658.330194 0.0030 MDMin: 104 10:29:07 -3658.330197 0.0049 MDMin: 105 10:29:07 -3658.330199 0.0034 MDMin: 106 10:29:07 -3658.330200 0.0021 MDMin: 107 10:29:08 -3658.330202 0.0021 MDMin: 108 10:29:08 -3658.330204 0.0021 MDMin: 109 10:29:08 -3658.330206 0.0032 MDMin: 110 10:29:08 -3658.330209 0.0047 MDMin: 111 10:29:09 -3658.330210 0.0021 MDMin: 112 10:29:09 -3658.330211 0.0021 MDMin: 113 10:29:09 -3658.330212 0.0021 MDMin: 114 10:29:09 -3658.330214 0.0021 MDMin: 115 10:29:10 -3658.330216 0.0036 MDMin: 116 10:29:10 -3658.330217 0.0036 MDMin: 117 10:29:10 -3658.330218 0.0021 MDMin: 118 10:29:11 -3658.330219 0.0021 MDMin: 119 10:29:11 -3658.330221 0.0021 MDMin: 120 10:29:11 -3658.330222 0.0021 MDMin: 121 10:29:11 -3658.330224 0.0036 MDMin: 122 10:29:11 -3658.330225 0.0035 MDMin: 123 10:29:11 -3658.330226 0.0021 MDMin: 124 10:29:12 -3658.330226 0.0021 MDMin: 125 10:29:12 -3658.330227 0.0021 MDMin: 126 10:29:12 -3658.330229 0.0021 MDMin: 127 10:29:12 -3658.330231 0.0021 MDMin: 128 10:29:12 -3658.330232 0.0026 MDMin: 129 10:29:12 -3658.330234 0.0058 MDMin: 130 10:29:13 -3658.330234 0.0036 MDMin: 131 10:29:13 -3658.330234 0.0021 MDMin: 132 10:29:13 -3658.330235 0.0021 MDMin: 133 10:29:13 -3658.330236 0.0021 MDMin: 134 10:29:13 -3658.330236 0.0021 MDMin: 135 10:29:13 -3658.330237 0.0021 MDMin: 136 10:29:13 -3658.330238 0.0030 MDMin: 137 10:29:14 -3658.330239 0.0020 MDMin: 138 10:29:14 -3658.330239 0.0020 MDMin: 139 10:29:14 -3658.330240 0.0020 MDMin: 140 10:29:14 -3658.330241 0.0020 MDMin: 141 10:29:14 -3658.330242 0.0020 MDMin: 142 10:29:14 -3658.330243 0.0020 MDMin: 143 10:29:15 -3658.330244 0.0044 MDMin: 144 10:29:15 -3658.330244 0.0025 MDMin: 145 10:29:15 -3658.330244 0.0020 MDMin: 146 10:29:15 -3658.330244 0.0020 MDMin: 147 10:29:15 -3658.330245 0.0020 MDMin: 148 10:29:15 -3658.330245 0.0019 MDMin: 149 10:29:16 -3658.330246 0.0019 MDMin: 150 10:29:16 -3658.330247 0.0021 MDMin: 151 10:29:16 -3658.330247 0.0019 MDMin: 152 10:29:16 -3658.330247 0.0019 MDMin: 153 10:29:16 -3658.330248 0.0019 MDMin: 154 10:29:17 -3658.330248 0.0019 MDMin: 155 10:29:17 -3658.330249 0.0019 MDMin: 156 10:29:17 -3658.330249 0.0023 MDMin: 157 10:29:17 -3658.330249 0.0019 MDMin: 158 10:29:17 -3658.330250 0.0019 MDMin: 159 10:29:17 -3658.330250 0.0019 MDMin: 160 10:29:17 -3658.330251 0.0019 MDMin: 161 10:29:18 -3658.330251 0.0018 MDMin: 162 10:29:18 -3658.330252 0.0023 MDMin: 163 10:29:18 -3658.330252 0.0018 MDMin: 164 10:29:18 -3658.330252 0.0018 MDMin: 165 10:29:18 -3658.330252 0.0018 MDMin: 166 10:29:18 -3658.330253 0.0018 MDMin: 167 10:29:19 -3658.330253 0.0018 MDMin: 168 10:29:19 -3658.330254 0.0022 MDMin: 169 10:29:19 -3658.330254 0.0018 MDMin: 170 10:29:19 -3658.330254 0.0018 MDMin: 171 10:29:19 -3658.330255 0.0018 MDMin: 172 10:29:19 -3658.330255 0.0017 MDMin: 173 10:29:19 -3658.330255 0.0017 MDMin: 174 10:29:20 -3658.330256 0.0018 MDMin: 175 10:29:20 -3658.330256 0.0017 MDMin: 176 10:29:20 -3658.330256 0.0017 MDMin: 177 10:29:20 -3658.330256 0.0017 MDMin: 178 10:29:20 -3658.330257 0.0017 MDMin: 179 10:29:20 -3658.330257 0.0017 MDMin: 180 10:29:21 -3658.330257 0.0017 MDMin: 181 10:29:21 -3658.330257 0.0017 MDMin: 182 10:29:21 -3658.330258 0.0017 MDMin: 183 10:29:21 -3658.330258 0.0017 MDMin: 184 10:29:21 -3658.330258 0.0017 MDMin: 185 10:29:21 -3658.330258 0.0017 MDMin: 186 10:29:21 -3658.330259 0.0018 MDMin: 187 10:29:22 -3658.330259 0.0017 MDMin: 188 10:29:22 -3658.330259 0.0017 MDMin: 189 10:29:22 -3658.330259 0.0017 MDMin: 190 10:29:22 -3658.330260 0.0017 MDMin: 191 10:29:22 -3658.330260 0.0016 MDMin: 192 10:29:23 -3658.330260 0.0016 MDMin: 193 10:29:23 -3658.330260 0.0016 MDMin: 194 10:29:23 -3658.330260 0.0016 MDMin: 195 10:29:23 -3658.330260 0.0016 MDMin: 196 10:29:23 -3658.330261 0.0016 MDMin: 197 10:29:23 -3658.330261 0.0016 MDMin: 198 10:29:24 -3658.330261 0.0016 MDMin: 199 10:29:24 -3658.330262 0.0016 MDMin: 200 10:29:24 -3658.330262 0.0021 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3658.330045 Iterations: 16 Function evaluations: 32 Formation Energy: 2.7443195090049812 Migration Energy: 0.6083906771254988 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5999591201582462, 2.748735915854013] [6, 0.6063853203640974, 2.7456861715518244] [7, 0.6083906771254988, 2.7443195090049812] [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: [0.5999591201582462, 0.6063853203640974] Fitting Results: (array([ 0.61521252, -1.90667479]), 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: [0.6063853203640974, 0.6083906771254988] Fitting Results: (array([ 0.61180136, -1.16986513]), 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: [0.5999591201582462, 0.6063853203640974, 0.6083906771254988] Fitting Results: (array([ 0.61368331, -1.69280547]), array([4.51322888e-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: [2.748735915854013, 2.7456861715518244] Fitting Results: (array([2.74149696, 0.90486919]), 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: [2.7456861715518244, 2.7443195090049812] Fitting Results: (array([2.74199511, 0.79727004]), 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: [2.748735915854013, 2.7456861715518244, 2.7443195090049812] Fitting Results: (array([2.74172028, 0.87363703]), array([9.62486023e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6118013626409533, 0.00188194294232491] Vacancy Formation Energy: [2.7419951065631056, 0.00027482737443795813] 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" 0.6118013626409533 "source-unit" "eV" "source-std-uncert-value" 0.00188194294232491 } "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" 2.946534006207334 "source-unit" "angstrom" } "host-b" { "source-value" 2.946534006207334 "source-unit" "angstrom" } "host-c" { "source-value" 4.704308701085534 "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" [ "Ti" ] } } { "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" 2.7419951065631056 "source-unit" "eV" "source-std-uncert-value" 0.00027482737443795813 } "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" 2.946534006207334 "source-unit" "angstrom" } "host-b" { "source-value" 2.946534006207334 "source-unit" "angstrom" } "host-c" { "source-value" 4.704308701085534 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" -10.691044541147495 "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" 2.946534006207334 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.946534006207334 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.704308701085534 "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" [ "Ti" ] } } ]