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: Ru EAM_Dynamo_FortiniMendelevBuldyrev_2008_Ru__MO_114077951467_005 hcp [2.7045502824695733, 4.2877064347860845] 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 16:27:02 -1705.424277 1.0776 MDMin: 1 16:27:03 -1705.506958 0.9505 MDMin: 2 16:27:03 -1705.567359 0.7160 MDMin: 3 16:27:03 -1705.574745 0.3801 MDMin: 4 16:27:03 -1705.584944 0.2539 MDMin: 5 16:27:03 -1705.587934 0.2262 MDMin: 6 16:27:03 -1705.589401 0.4337 MDMin: 7 16:27:03 -1705.589888 0.1011 MDMin: 8 16:27:03 -1705.590470 0.1870 MDMin: 9 16:27:03 -1705.590833 0.1447 MDMin: 10 16:27:04 -1705.591051 0.0799 MDMin: 11 16:27:04 -1705.591297 0.0600 MDMin: 12 16:27:04 -1705.591579 0.0908 MDMin: 13 16:27:04 -1705.591758 0.0824 MDMin: 14 16:27:04 -1705.591873 0.0372 MDMin: 15 16:27:04 -1705.592024 0.0373 MDMin: 16 16:27:04 -1705.592196 0.0579 MDMin: 17 16:27:05 -1705.592297 0.0546 MDMin: 18 16:27:05 -1705.592362 0.0209 MDMin: 19 16:27:05 -1705.592464 0.0249 MDMin: 20 16:27:05 -1705.592577 0.0433 MDMin: 21 16:27:05 -1705.592638 0.0390 MDMin: 22 16:27:05 -1705.592676 0.0114 MDMin: 23 16:27:05 -1705.592748 0.0154 MDMin: 24 16:27:05 -1705.592829 0.0335 MDMin: 25 16:27:06 -1705.592870 0.0319 MDMin: 26 16:27:06 -1705.592891 0.0065 MDMin: 27 16:27:06 -1705.592940 0.0087 MDMin: 28 16:27:06 -1705.593003 0.0217 MDMin: 29 16:27:06 -1705.593032 0.0291 MDMin: 30 16:27:06 -1705.593044 0.0054 MDMin: 31 16:27:06 -1705.593069 0.0063 MDMin: 32 16:27:07 -1705.593100 0.0139 MDMin: 33 16:27:07 -1705.593120 0.0205 MDMin: 34 16:27:07 -1705.593129 0.0048 MDMin: 35 16:27:07 -1705.593142 0.0050 MDMin: 36 16:27:07 -1705.593162 0.0097 MDMin: 37 16:27:08 -1705.593173 0.0145 MDMin: 38 16:27:08 -1705.593179 0.0045 MDMin: 39 16:27:09 -1705.593187 0.0039 MDMin: 40 16:27:10 -1705.593198 0.0066 MDMin: 41 16:27:10 -1705.593206 0.0107 MDMin: 42 16:27:11 -1705.593210 0.0045 MDMin: 43 16:27:11 -1705.593214 0.0025 MDMin: 44 16:27:12 -1705.593221 0.0038 MDMin: 45 16:27:12 -1705.593228 0.0090 MDMin: 46 16:27:13 -1705.593231 0.0057 MDMin: 47 16:27:13 -1705.593233 0.0017 MDMin: 48 16:27:14 -1705.593238 0.0020 MDMin: 49 16:27:15 -1705.593243 0.0058 MDMin: 50 16:27:15 -1705.593247 0.0083 MDMin: 51 16:27:16 -1705.593248 0.0016 MDMin: 52 16:27:16 -1705.593250 0.0015 MDMin: 53 16:27:17 -1705.593253 0.0039 MDMin: 54 16:27:17 -1705.593256 0.0061 MDMin: 55 16:27:18 -1705.593257 0.0017 MDMin: 56 16:27:19 -1705.593258 0.0016 MDMin: 57 16:27:20 -1705.593259 0.0026 MDMin: 58 16:27:20 -1705.593261 0.0045 MDMin: 59 16:27:20 -1705.593262 0.0024 MDMin: 60 16:27:21 -1705.593262 0.0015 MDMin: 61 16:27:21 -1705.593263 0.0018 MDMin: 62 16:27:22 -1705.593265 0.0027 MDMin: 63 16:27:22 -1705.593266 0.0043 MDMin: 64 16:27:22 -1705.593267 0.0014 MDMin: 65 16:27:23 -1705.593267 0.0016 MDMin: 66 16:27:23 -1705.593268 0.0019 MDMin: 67 16:27:23 -1705.593269 0.0030 MDMin: 68 16:27:24 -1705.593269 0.0014 MDMin: 69 16:27:24 -1705.593270 0.0015 MDMin: 70 16:27:24 -1705.593270 0.0016 MDMin: 71 16:27:24 -1705.593271 0.0021 MDMin: 72 16:27:25 -1705.593271 0.0015 MDMin: 73 16:27:25 -1705.593271 0.0014 MDMin: 74 16:27:25 -1705.593272 0.0016 MDMin: 75 16:27:25 -1705.593272 0.0016 MDMin: 76 16:27:25 -1705.593273 0.0013 MDMin: 77 16:27:26 -1705.593273 0.0014 MDMin: 78 16:27:26 -1705.593273 0.0016 MDMin: 79 16:27:26 -1705.593274 0.0015 MDMin: 80 16:27:27 -1705.593274 0.0013 MDMin: 81 16:27:27 -1705.593274 0.0014 MDMin: 82 16:27:27 -1705.593274 0.0014 MDMin: 83 16:27:27 -1705.593275 0.0015 MDMin: 84 16:27:27 -1705.593275 0.0013 MDMin: 85 16:27:27 -1705.593275 0.0013 MDMin: 86 16:27:28 -1705.593275 0.0013 MDMin: 87 16:27:28 -1705.593276 0.0014 MDMin: 88 16:27:28 -1705.593276 0.0013 MDMin: 89 16:27:28 -1705.593276 0.0013 MDMin: 90 16:27:28 -1705.593276 0.0013 MDMin: 91 16:27:28 -1705.593276 0.0013 MDMin: 92 16:27:29 -1705.593277 0.0013 MDMin: 93 16:27:30 -1705.593277 0.0013 MDMin: 94 16:27:31 -1705.593277 0.0013 MDMin: 95 16:27:31 -1705.593277 0.0013 MDMin: 96 16:27:32 -1705.593277 0.0013 MDMin: 97 16:27:33 -1705.593278 0.0013 MDMin: 98 16:27:33 -1705.593278 0.0012 MDMin: 99 16:27:34 -1705.593278 0.0016 MDMin: 100 16:27:34 -1705.593278 0.0012 MDMin: 101 16:27:35 -1705.593278 0.0013 MDMin: 102 16:27:36 -1705.593279 0.0012 MDMin: 103 16:27:36 -1705.593279 0.0013 MDMin: 104 16:27:37 -1705.593279 0.0013 MDMin: 105 16:27:38 -1705.593279 0.0012 MDMin: 106 16:27:38 -1705.593279 0.0012 MDMin: 107 16:27:39 -1705.593279 0.0017 MDMin: 108 16:27:40 -1705.593280 0.0012 MDMin: 109 16:27:40 -1705.593280 0.0014 MDMin: 110 16:27:41 -1705.593280 0.0012 MDMin: 111 16:27:42 -1705.593280 0.0015 MDMin: 112 16:27:43 -1705.593280 0.0012 MDMin: 113 16:27:44 -1705.593281 0.0016 MDMin: 114 16:27:45 -1705.593281 0.0012 MDMin: 115 16:27:47 -1705.593281 0.0016 MDMin: 116 16:27:48 -1705.593281 0.0019 MDMin: 117 16:27:48 -1705.593282 0.0022 MDMin: 118 16:27:49 -1705.593282 0.0028 MDMin: 119 16:27:50 -1705.593283 0.0036 MDMin: 120 16:27:51 -1705.593284 0.0046 MDMin: 121 16:27:52 -1705.593285 0.0058 MDMin: 122 16:27:53 -1705.593287 0.0073 MDMin: 123 16:27:54 -1705.593289 0.0091 MDMin: 124 16:27:54 -1705.593294 0.0115 MDMin: 125 16:27:55 -1705.593301 0.0147 MDMin: 126 16:27:56 -1705.593312 0.0183 MDMin: 127 16:27:56 -1705.593328 0.0229 MDMin: 128 16:27:57 -1705.593355 0.0286 MDMin: 129 16:27:58 -1705.593398 0.0362 MDMin: 130 16:27:59 -1705.593465 0.0460 MDMin: 131 16:27:59 -1705.593570 0.0574 MDMin: 132 16:28:00 -1705.593738 0.0723 MDMin: 133 16:28:02 -1705.594004 0.0912 MDMin: 134 16:28:03 -1705.594424 0.1146 MDMin: 135 16:28:04 -1705.595097 0.1444 MDMin: 136 16:28:04 -1705.596148 0.1817 MDMin: 137 16:28:05 -1705.597819 0.2281 MDMin: 138 16:28:06 -1705.600462 0.2866 MDMin: 139 16:28:07 -1705.604610 0.3592 MDMin: 140 16:28:07 -1705.611157 0.4490 MDMin: 141 16:28:08 -1705.621245 0.5533 MDMin: 142 16:28:09 -1705.636412 0.6591 MDMin: 143 16:28:10 -1705.650763 0.7369 MDMin: 144 16:28:11 -1705.660450 0.7696 MDMin: 145 16:28:11 -1705.669886 0.7297 MDMin: 146 16:28:12 -1705.678427 0.6364 MDMin: 147 16:28:13 -1705.685990 0.5254 MDMin: 148 16:28:13 -1705.692726 0.4199 MDMin: 149 16:28:15 -1705.698580 0.3419 MDMin: 150 16:28:16 -1705.703490 0.3156 MDMin: 151 16:28:16 -1705.707648 0.2916 MDMin: 152 16:28:17 -1705.711243 0.2693 MDMin: 153 16:28:18 -1705.714265 0.2484 MDMin: 154 16:28:19 -1705.716732 0.2292 MDMin: 155 16:28:19 -1705.718806 0.2108 MDMin: 156 16:28:20 -1705.720589 0.1923 MDMin: 157 16:28:21 -1705.722064 0.1740 MDMin: 158 16:28:22 -1705.723254 0.1579 MDMin: 159 16:28:23 -1705.724257 0.1416 MDMin: 160 16:28:24 -1705.725118 0.1263 MDMin: 161 16:28:26 -1705.725817 0.1120 MDMin: 162 16:28:27 -1705.726374 0.1013 MDMin: 163 16:28:28 -1705.726848 0.0914 MDMin: 164 16:28:28 -1705.727256 0.0827 MDMin: 165 16:28:29 -1705.727580 0.0747 MDMin: 166 16:28:30 -1705.727838 0.0678 MDMin: 167 16:28:30 -1705.728065 0.0610 MDMin: 168 16:28:31 -1705.728260 0.0556 MDMin: 169 16:28:32 -1705.728412 0.0510 MDMin: 170 16:28:33 -1705.728536 0.0466 MDMin: 171 16:28:33 -1705.728649 0.0423 MDMin: 172 16:28:34 -1705.728747 0.0380 MDMin: 173 16:28:35 -1705.728822 0.0345 MDMin: 174 16:28:36 -1705.728886 0.0316 MDMin: 175 16:28:37 -1705.728949 0.0282 MDMin: 176 16:28:38 -1705.729003 0.0252 MDMin: 177 16:28:38 -1705.729044 0.0229 MDMin: 178 16:28:39 -1705.729081 0.0208 MDMin: 179 16:28:39 -1705.729120 0.0189 MDMin: 180 16:28:40 -1705.729153 0.0202 MDMin: 181 16:28:41 -1705.729178 0.0158 MDMin: 182 16:28:42 -1705.729203 0.0144 MDMin: 183 16:28:43 -1705.729230 0.0168 MDMin: 184 16:28:43 -1705.729253 0.0178 MDMin: 185 16:28:43 -1705.729270 0.0130 MDMin: 186 16:28:44 -1705.729289 0.0126 MDMin: 187 16:28:45 -1705.729310 0.0152 MDMin: 188 16:28:46 -1705.729328 0.0158 MDMin: 189 16:28:46 -1705.729342 0.0119 MDMin: 190 16:28:47 -1705.729357 0.0117 MDMin: 191 16:28:48 -1705.729375 0.0134 MDMin: 192 16:28:49 -1705.729390 0.0133 MDMin: 193 16:28:50 -1705.729402 0.0114 MDMin: 194 16:28:51 -1705.729415 0.0113 MDMin: 195 16:28:51 -1705.729432 0.0113 MDMin: 196 16:28:52 -1705.729445 0.0112 MDMin: 197 16:28:52 -1705.729455 0.0112 MDMin: 198 16:28:53 -1705.729468 0.0112 MDMin: 199 16:28:54 -1705.729484 0.0112 MDMin: 200 16:28:54 -1705.729496 0.0112 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1705.726313 Iterations: 16 Function evaluations: 32 Formation Energy: 2.15603532030309 Migration Energy: 1.3875448755168236 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:28:58 -2954.778184 1.0749 MDMin: 1 16:28:59 -2954.860510 0.9519 MDMin: 2 16:29:00 -2954.922589 0.7174 MDMin: 3 16:29:01 -2954.929678 0.3739 MDMin: 4 16:29:02 -2954.940168 0.2498 MDMin: 5 16:29:03 -2954.943090 0.2397 MDMin: 6 16:29:04 -2954.944570 0.4460 MDMin: 7 16:29:06 -2954.945073 0.1181 MDMin: 8 16:29:06 -2954.945594 0.1628 MDMin: 9 16:29:07 -2954.946019 0.1432 MDMin: 10 16:29:08 -2954.946284 0.1052 MDMin: 11 16:29:09 -2954.946500 0.0505 MDMin: 12 16:29:10 -2954.946782 0.0649 MDMin: 13 16:29:11 -2954.947017 0.0754 MDMin: 14 16:29:12 -2954.947148 0.0454 MDMin: 15 16:29:13 -2954.947258 0.0229 MDMin: 16 16:29:13 -2954.947429 0.0284 MDMin: 17 16:29:14 -2954.947578 0.0450 MDMin: 18 16:29:15 -2954.947656 0.0264 MDMin: 19 16:29:16 -2954.947711 0.0098 MDMin: 20 16:29:17 -2954.947824 0.0124 MDMin: 21 16:29:18 -2954.947944 0.0291 MDMin: 22 16:29:19 -2954.947998 0.0217 MDMin: 23 16:29:20 -2954.948030 0.0064 MDMin: 24 16:29:20 -2954.948096 0.0081 MDMin: 25 16:29:21 -2954.948178 0.0181 MDMin: 26 16:29:22 -2954.948218 0.0185 MDMin: 27 16:29:23 -2954.948239 0.0052 MDMin: 28 16:29:24 -2954.948278 0.0061 MDMin: 29 16:29:25 -2954.948330 0.0132 MDMin: 30 16:29:25 -2954.948361 0.0150 MDMin: 31 16:29:26 -2954.948376 0.0049 MDMin: 32 16:29:27 -2954.948401 0.0049 MDMin: 33 16:29:28 -2954.948438 0.0102 MDMin: 34 16:29:29 -2954.948459 0.0121 MDMin: 35 16:29:30 -2954.948471 0.0050 MDMin: 36 16:29:30 -2954.948487 0.0040 MDMin: 37 16:29:31 -2954.948511 0.0076 MDMin: 38 16:29:31 -2954.948529 0.0100 MDMin: 39 16:29:32 -2954.948539 0.0055 MDMin: 40 16:29:33 -2954.948548 0.0029 MDMin: 41 16:29:34 -2954.948564 0.0049 MDMin: 42 16:29:35 -2954.948583 0.0090 MDMin: 43 16:29:35 -2954.948591 0.0069 MDMin: 44 16:29:35 -2954.948596 0.0023 MDMin: 45 16:29:35 -2954.948608 0.0029 MDMin: 46 16:29:35 -2954.948626 0.0068 MDMin: 47 16:29:36 -2954.948633 0.0082 MDMin: 48 16:29:36 -2954.948637 0.0019 MDMin: 49 16:29:36 -2954.948644 0.0024 MDMin: 50 16:29:36 -2954.948654 0.0048 MDMin: 51 16:29:37 -2954.948661 0.0068 MDMin: 52 16:29:38 -2954.948664 0.0021 MDMin: 53 16:29:38 -2954.948668 0.0020 MDMin: 54 16:29:39 -2954.948675 0.0035 MDMin: 55 16:29:40 -2954.948680 0.0056 MDMin: 56 16:29:41 -2954.948683 0.0025 MDMin: 57 16:29:41 -2954.948685 0.0015 MDMin: 58 16:29:42 -2954.948690 0.0022 MDMin: 59 16:29:43 -2954.948695 0.0049 MDMin: 60 16:29:43 -2954.948698 0.0035 MDMin: 61 16:29:44 -2954.948699 0.0015 MDMin: 62 16:29:45 -2954.948702 0.0017 MDMin: 63 16:29:46 -2954.948708 0.0036 MDMin: 64 16:29:46 -2954.948710 0.0040 MDMin: 65 16:29:47 -2954.948711 0.0014 MDMin: 66 16:29:48 -2954.948713 0.0017 MDMin: 67 16:29:48 -2954.948716 0.0026 MDMin: 68 16:29:49 -2954.948718 0.0033 MDMin: 69 16:29:49 -2954.948719 0.0014 MDMin: 70 16:29:50 -2954.948720 0.0017 MDMin: 71 16:29:50 -2954.948722 0.0019 MDMin: 72 16:29:51 -2954.948724 0.0027 MDMin: 73 16:29:52 -2954.948725 0.0014 MDMin: 74 16:29:52 -2954.948726 0.0013 MDMin: 75 16:29:53 -2954.948727 0.0017 MDMin: 76 16:29:55 -2954.948728 0.0024 MDMin: 77 16:29:55 -2954.948729 0.0015 MDMin: 78 16:29:56 -2954.948730 0.0013 MDMin: 79 16:29:57 -2954.948731 0.0017 MDMin: 80 16:29:57 -2954.948732 0.0021 MDMin: 81 16:29:58 -2954.948734 0.0022 MDMin: 82 16:29:59 -2954.948734 0.0013 MDMin: 83 16:30:00 -2954.948734 0.0014 MDMin: 84 16:30:01 -2954.948735 0.0018 MDMin: 85 16:30:02 -2954.948736 0.0017 MDMin: 86 16:30:03 -2954.948737 0.0014 MDMin: 87 16:30:04 -2954.948737 0.0013 MDMin: 88 16:30:04 -2954.948738 0.0016 MDMin: 89 16:30:05 -2954.948738 0.0015 MDMin: 90 16:30:06 -2954.948739 0.0012 MDMin: 91 16:30:07 -2954.948739 0.0013 MDMin: 92 16:30:07 -2954.948739 0.0016 MDMin: 93 16:30:09 -2954.948740 0.0018 MDMin: 94 16:30:10 -2954.948741 0.0012 MDMin: 95 16:30:10 -2954.948741 0.0012 MDMin: 96 16:30:11 -2954.948741 0.0014 MDMin: 97 16:30:12 -2954.948742 0.0017 MDMin: 98 16:30:12 -2954.948742 0.0013 MDMin: 99 16:30:13 -2954.948743 0.0012 MDMin: 100 16:30:14 -2954.948743 0.0015 MDMin: 101 16:30:15 -2954.948743 0.0014 MDMin: 102 16:30:16 -2954.948744 0.0013 MDMin: 103 16:30:17 -2954.948744 0.0012 MDMin: 104 16:30:17 -2954.948744 0.0013 MDMin: 105 16:30:18 -2954.948744 0.0014 MDMin: 106 16:30:19 -2954.948745 0.0013 MDMin: 107 16:30:20 -2954.948745 0.0012 MDMin: 108 16:30:20 -2954.948745 0.0013 MDMin: 109 16:30:21 -2954.948745 0.0014 MDMin: 110 16:30:22 -2954.948746 0.0013 MDMin: 111 16:30:22 -2954.948746 0.0012 MDMin: 112 16:30:23 -2954.948746 0.0012 MDMin: 113 16:30:24 -2954.948746 0.0013 MDMin: 114 16:30:24 -2954.948746 0.0011 MDMin: 115 16:30:25 -2954.948746 0.0015 MDMin: 116 16:30:26 -2954.948747 0.0011 MDMin: 117 16:30:27 -2954.948747 0.0013 MDMin: 118 16:30:27 -2954.948747 0.0011 MDMin: 119 16:30:28 -2954.948747 0.0014 MDMin: 120 16:30:29 -2954.948748 0.0011 MDMin: 121 16:30:30 -2954.948748 0.0014 MDMin: 122 16:30:30 -2954.948748 0.0011 MDMin: 123 16:30:31 -2954.948748 0.0014 MDMin: 124 16:30:32 -2954.948748 0.0011 MDMin: 125 16:30:33 -2954.948748 0.0012 MDMin: 126 16:30:34 -2954.948748 0.0013 MDMin: 127 16:30:35 -2954.948749 0.0013 MDMin: 128 16:30:36 -2954.948749 0.0012 MDMin: 129 16:30:36 -2954.948749 0.0015 MDMin: 130 16:30:37 -2954.948749 0.0018 MDMin: 131 16:30:38 -2954.948750 0.0021 MDMin: 132 16:30:39 -2954.948750 0.0026 MDMin: 133 16:30:39 -2954.948751 0.0032 MDMin: 134 16:30:40 -2954.948751 0.0041 MDMin: 135 16:30:41 -2954.948752 0.0050 MDMin: 136 16:30:42 -2954.948753 0.0061 MDMin: 137 16:30:43 -2954.948755 0.0075 MDMin: 138 16:30:44 -2954.948758 0.0094 MDMin: 139 16:30:44 -2954.948763 0.0116 MDMin: 140 16:30:45 -2954.948769 0.0144 MDMin: 141 16:30:46 -2954.948779 0.0178 MDMin: 142 16:30:47 -2954.948794 0.0222 MDMin: 143 16:30:47 -2954.948819 0.0278 MDMin: 144 16:30:48 -2954.948855 0.0344 MDMin: 145 16:30:49 -2954.948911 0.0426 MDMin: 146 16:30:50 -2954.948998 0.0532 MDMin: 147 16:30:51 -2954.949133 0.0658 MDMin: 148 16:30:52 -2954.949343 0.0822 MDMin: 149 16:30:53 -2954.949664 0.1020 MDMin: 150 16:30:54 -2954.950157 0.1266 MDMin: 151 16:30:55 -2954.950925 0.1575 MDMin: 152 16:30:56 -2954.952106 0.1954 MDMin: 153 16:30:57 -2954.953939 0.2427 MDMin: 154 16:30:58 -2954.956729 0.3008 MDMin: 155 16:30:59 -2954.961048 0.3725 MDMin: 156 16:30:59 -2954.967616 0.4594 MDMin: 157 16:31:00 -2954.977643 0.5598 MDMin: 158 16:31:01 -2954.992110 0.6586 MDMin: 159 16:31:02 -2955.007456 0.7352 MDMin: 160 16:31:03 -2955.016799 0.7692 MDMin: 161 16:31:04 -2955.025854 0.7365 MDMin: 162 16:31:04 -2955.034074 0.6522 MDMin: 163 16:31:05 -2955.041390 0.5470 MDMin: 164 16:31:06 -2955.047918 0.4444 MDMin: 165 16:31:06 -2955.053611 0.3556 MDMin: 166 16:31:07 -2955.058432 0.3236 MDMin: 167 16:31:07 -2955.062550 0.3002 MDMin: 168 16:31:08 -2955.066122 0.2781 MDMin: 169 16:31:09 -2955.069152 0.2576 MDMin: 170 16:31:10 -2955.071662 0.2385 MDMin: 171 16:31:10 -2955.073789 0.2197 MDMin: 172 16:31:11 -2955.075624 0.2013 MDMin: 173 16:31:11 -2955.077160 0.1829 MDMin: 174 16:31:12 -2955.078418 0.1661 MDMin: 175 16:31:13 -2955.079485 0.1495 MDMin: 176 16:31:13 -2955.080404 0.1338 MDMin: 177 16:31:14 -2955.081162 0.1204 MDMin: 178 16:31:15 -2955.081777 0.1098 MDMin: 179 16:31:15 -2955.082300 0.0994 MDMin: 180 16:31:16 -2955.082752 0.0903 MDMin: 181 16:31:16 -2955.083119 0.0820 MDMin: 182 16:31:17 -2955.083415 0.0753 MDMin: 183 16:31:18 -2955.083672 0.0679 MDMin: 184 16:31:19 -2955.083894 0.0616 MDMin: 185 16:31:20 -2955.084073 0.0567 MDMin: 186 16:31:21 -2955.084218 0.0524 MDMin: 187 16:31:21 -2955.084348 0.0481 MDMin: 188 16:31:22 -2955.084461 0.0436 MDMin: 189 16:31:23 -2955.084552 0.0400 MDMin: 190 16:31:24 -2955.084626 0.0369 MDMin: 191 16:31:24 -2955.084696 0.0332 MDMin: 192 16:31:25 -2955.084758 0.0300 MDMin: 193 16:31:26 -2955.084806 0.0277 MDMin: 194 16:31:27 -2955.084848 0.0253 MDMin: 195 16:31:28 -2955.084889 0.0228 MDMin: 196 16:31:28 -2955.084925 0.0206 MDMin: 197 16:31:29 -2955.084954 0.0188 MDMin: 198 16:31:30 -2955.084980 0.0172 MDMin: 199 16:31:30 -2955.085007 0.0155 MDMin: 200 16:31:31 -2955.085031 0.0141 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2955.078469 Iterations: 16 Function evaluations: 32 Formation Energy: 2.1516755733296122 Migration Energy: 1.3856142581703352 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:31:34 -4698.374428 1.0742 MDMin: 1 16:31:36 -4698.456620 0.9534 MDMin: 2 16:31:37 -4698.518967 0.7170 MDMin: 3 16:31:38 -4698.526011 0.3723 MDMin: 4 16:31:39 -4698.536818 0.2496 MDMin: 5 16:31:40 -4698.539740 0.2477 MDMin: 6 16:31:41 -4698.541231 0.4677 MDMin: 7 16:31:42 -4698.541727 0.1223 MDMin: 8 16:31:42 -4698.542242 0.1580 MDMin: 9 16:31:43 -4698.542690 0.1473 MDMin: 10 16:31:44 -4698.542972 0.1161 MDMin: 11 16:31:45 -4698.543190 0.0510 MDMin: 12 16:31:46 -4698.543483 0.0649 MDMin: 13 16:31:46 -4698.543746 0.0816 MDMin: 14 16:31:47 -4698.543888 0.0521 MDMin: 15 16:31:49 -4698.544000 0.0227 MDMin: 16 16:31:50 -4698.544185 0.0296 MDMin: 17 16:31:50 -4698.544358 0.0529 MDMin: 18 16:31:51 -4698.544439 0.0326 MDMin: 19 16:31:52 -4698.544492 0.0082 MDMin: 20 16:31:53 -4698.544617 0.0107 MDMin: 21 16:31:54 -4698.544763 0.0338 MDMin: 22 16:31:55 -4698.544825 0.0400 MDMin: 23 16:31:56 -4698.544854 0.0060 MDMin: 24 16:31:56 -4698.544910 0.0077 MDMin: 25 16:31:57 -4698.544990 0.0195 MDMin: 26 16:31:58 -4698.545035 0.0293 MDMin: 27 16:31:59 -4698.545054 0.0062 MDMin: 28 16:32:00 -4698.545085 0.0064 MDMin: 29 16:32:01 -4698.545132 0.0141 MDMin: 30 16:32:01 -4698.545165 0.0227 MDMin: 31 16:32:02 -4698.545181 0.0074 MDMin: 32 16:32:03 -4698.545199 0.0049 MDMin: 33 16:32:04 -4698.545231 0.0093 MDMin: 34 16:32:05 -4698.545259 0.0189 MDMin: 35 16:32:06 -4698.545273 0.0101 MDMin: 36 16:32:07 -4698.545283 0.0025 MDMin: 37 16:32:08 -4698.545307 0.0038 MDMin: 38 16:32:08 -4698.545339 0.0131 MDMin: 39 16:32:09 -4698.545356 0.0184 MDMin: 40 16:32:09 -4698.545363 0.0031 MDMin: 41 16:32:10 -4698.545376 0.0033 MDMin: 42 16:32:11 -4698.545396 0.0088 MDMin: 43 16:32:12 -4698.545410 0.0143 MDMin: 44 16:32:13 -4698.545416 0.0044 MDMin: 45 16:32:14 -4698.545423 0.0026 MDMin: 46 16:32:15 -4698.545436 0.0055 MDMin: 47 16:32:15 -4698.545449 0.0118 MDMin: 48 16:32:16 -4698.545455 0.0071 MDMin: 49 16:32:17 -4698.545460 0.0015 MDMin: 50 16:32:18 -4698.545469 0.0023 MDMin: 51 16:32:19 -4698.545484 0.0076 MDMin: 52 16:32:20 -4698.545492 0.0123 MDMin: 53 16:32:21 -4698.545495 0.0019 MDMin: 54 16:32:21 -4698.545501 0.0021 MDMin: 55 16:32:22 -4698.545509 0.0052 MDMin: 56 16:32:23 -4698.545516 0.0093 MDMin: 57 16:32:24 -4698.545519 0.0032 MDMin: 58 16:32:25 -4698.545522 0.0018 MDMin: 59 16:32:25 -4698.545527 0.0026 MDMin: 60 16:32:26 -4698.545535 0.0074 MDMin: 61 16:32:27 -4698.545537 0.0059 MDMin: 62 16:32:28 -4698.545540 0.0014 MDMin: 63 16:32:29 -4698.545543 0.0016 MDMin: 64 16:32:29 -4698.545550 0.0050 MDMin: 65 16:32:30 -4698.545553 0.0069 MDMin: 66 16:32:30 -4698.545555 0.0014 MDMin: 67 16:32:31 -4698.545558 0.0017 MDMin: 68 16:32:32 -4698.545562 0.0038 MDMin: 69 16:32:33 -4698.545565 0.0057 MDMin: 70 16:32:34 -4698.545566 0.0016 MDMin: 71 16:32:34 -4698.545568 0.0017 MDMin: 72 16:32:35 -4698.545571 0.0028 MDMin: 73 16:32:36 -4698.545573 0.0046 MDMin: 74 16:32:36 -4698.545574 0.0022 MDMin: 75 16:32:37 -4698.545576 0.0012 MDMin: 76 16:32:38 -4698.545577 0.0017 MDMin: 77 16:32:38 -4698.545580 0.0040 MDMin: 78 16:32:39 -4698.545581 0.0031 MDMin: 79 16:32:40 -4698.545582 0.0012 MDMin: 80 16:32:40 -4698.545584 0.0016 MDMin: 81 16:32:42 -4698.545586 0.0028 MDMin: 82 16:32:43 -4698.545588 0.0040 MDMin: 83 16:32:44 -4698.545588 0.0015 MDMin: 84 16:32:45 -4698.545590 0.0014 MDMin: 85 16:32:46 -4698.545591 0.0020 MDMin: 86 16:32:47 -4698.545592 0.0032 MDMin: 87 16:32:47 -4698.545593 0.0011 MDMin: 88 16:32:49 -4698.545594 0.0013 MDMin: 89 16:32:50 -4698.545595 0.0017 MDMin: 90 16:32:51 -4698.545596 0.0026 MDMin: 91 16:32:51 -4698.545597 0.0014 MDMin: 92 16:32:52 -4698.545597 0.0012 MDMin: 93 16:32:53 -4698.545598 0.0016 MDMin: 94 16:32:54 -4698.545599 0.0021 MDMin: 95 16:32:54 -4698.545600 0.0020 MDMin: 96 16:32:55 -4698.545600 0.0012 MDMin: 97 16:32:56 -4698.545601 0.0015 MDMin: 98 16:32:56 -4698.545602 0.0020 MDMin: 99 16:32:57 -4698.545603 0.0021 MDMin: 100 16:32:58 -4698.545603 0.0012 MDMin: 101 16:32:59 -4698.545603 0.0014 MDMin: 102 16:33:00 -4698.545604 0.0017 MDMin: 103 16:33:01 -4698.545605 0.0017 MDMin: 104 16:33:02 -4698.545605 0.0012 MDMin: 105 16:33:03 -4698.545605 0.0013 MDMin: 106 16:33:04 -4698.545606 0.0016 MDMin: 107 16:33:05 -4698.545606 0.0015 MDMin: 108 16:33:06 -4698.545607 0.0012 MDMin: 109 16:33:07 -4698.545607 0.0012 MDMin: 110 16:33:08 -4698.545607 0.0015 MDMin: 111 16:33:09 -4698.545608 0.0016 MDMin: 112 16:33:10 -4698.545608 0.0012 MDMin: 113 16:33:10 -4698.545608 0.0012 MDMin: 114 16:33:11 -4698.545609 0.0014 MDMin: 115 16:33:12 -4698.545609 0.0016 MDMin: 116 16:33:13 -4698.545610 0.0012 MDMin: 117 16:33:14 -4698.545610 0.0014 MDMin: 118 16:33:14 -4698.545610 0.0013 MDMin: 119 16:33:15 -4698.545610 0.0016 MDMin: 120 16:33:16 -4698.545611 0.0019 MDMin: 121 16:33:17 -4698.545611 0.0022 MDMin: 122 16:33:18 -4698.545612 0.0027 MDMin: 123 16:33:19 -4698.545612 0.0033 MDMin: 124 16:33:19 -4698.545613 0.0041 MDMin: 125 16:33:20 -4698.545614 0.0050 MDMin: 126 16:33:21 -4698.545615 0.0061 MDMin: 127 16:33:22 -4698.545617 0.0076 MDMin: 128 16:33:24 -4698.545621 0.0096 MDMin: 129 16:33:24 -4698.545625 0.0121 MDMin: 130 16:33:25 -4698.545632 0.0148 MDMin: 131 16:33:25 -4698.545643 0.0184 MDMin: 132 16:33:26 -4698.545660 0.0232 MDMin: 133 16:33:27 -4698.545687 0.0291 MDMin: 134 16:33:28 -4698.545728 0.0362 MDMin: 135 16:33:29 -4698.545791 0.0451 MDMin: 136 16:33:30 -4698.545892 0.0562 MDMin: 137 16:33:31 -4698.546051 0.0704 MDMin: 138 16:33:31 -4698.546299 0.0884 MDMin: 139 16:33:32 -4698.546682 0.1107 MDMin: 140 16:33:33 -4698.547275 0.1376 MDMin: 141 16:33:34 -4698.548217 0.1720 MDMin: 142 16:33:34 -4698.549686 0.2154 MDMin: 143 16:33:35 -4698.551955 0.2682 MDMin: 144 16:33:36 -4698.555509 0.3342 MDMin: 145 16:33:37 -4698.560976 0.4158 MDMin: 146 16:33:38 -4698.569461 0.5129 MDMin: 147 16:33:39 -4698.582227 0.6178 MDMin: 148 16:33:40 -4698.599986 0.7049 MDMin: 149 16:33:41 -4698.609268 0.7617 MDMin: 150 16:33:41 -4698.618600 0.7533 MDMin: 151 16:33:42 -4698.627227 0.6811 MDMin: 152 16:33:43 -4698.634896 0.5769 MDMin: 153 16:33:44 -4698.641742 0.4693 MDMin: 154 16:33:45 -4698.647783 0.3736 MDMin: 155 16:33:46 -4698.652917 0.3273 MDMin: 156 16:33:47 -4698.657250 0.3028 MDMin: 157 16:33:48 -4698.661005 0.2801 MDMin: 158 16:33:49 -4698.664220 0.2589 MDMin: 159 16:33:50 -4698.666876 0.2394 MDMin: 160 16:33:50 -4698.669093 0.2209 MDMin: 161 16:33:52 -4698.671010 0.2026 MDMin: 162 16:33:52 -4698.672635 0.1844 MDMin: 163 16:33:53 -4698.673959 0.1673 MDMin: 164 16:33:54 -4698.675065 0.1513 MDMin: 165 16:33:54 -4698.676027 0.1356 MDMin: 166 16:33:55 -4698.676833 0.1209 MDMin: 167 16:33:56 -4698.677481 0.1093 MDMin: 168 16:33:57 -4698.678026 0.0990 MDMin: 169 16:33:57 -4698.678504 0.0894 MDMin: 170 16:33:58 -4698.678900 0.0816 MDMin: 171 16:33:58 -4698.679215 0.0742 MDMin: 172 16:33:59 -4698.679484 0.0675 MDMin: 173 16:34:00 -4698.679723 0.0609 MDMin: 174 16:34:00 -4698.679919 0.0560 MDMin: 175 16:34:01 -4698.680074 0.0518 MDMin: 176 16:34:02 -4698.680212 0.0471 MDMin: 177 16:34:03 -4698.680337 0.0433 MDMin: 178 16:34:03 -4698.680437 0.0392 MDMin: 179 16:34:04 -4698.680518 0.0362 MDMin: 180 16:34:05 -4698.680593 0.0329 MDMin: 181 16:34:06 -4698.680663 0.0294 MDMin: 182 16:34:07 -4698.680718 0.0269 MDMin: 183 16:34:08 -4698.680764 0.0246 MDMin: 184 16:34:09 -4698.680809 0.0225 MDMin: 185 16:34:09 -4698.680852 0.0202 MDMin: 186 16:34:10 -4698.680885 0.0185 MDMin: 187 16:34:10 -4698.680914 0.0170 MDMin: 188 16:34:10 -4698.680944 0.0154 MDMin: 189 16:34:11 -4698.680973 0.0143 MDMin: 190 16:34:12 -4698.680995 0.0138 MDMin: 191 16:34:13 -4698.681015 0.0135 MDMin: 192 16:34:13 -4698.681038 0.0133 MDMin: 193 16:34:14 -4698.681060 0.0131 MDMin: 194 16:34:15 -4698.681076 0.0129 MDMin: 195 16:34:15 -4698.681092 0.0128 MDMin: 196 16:34:16 -4698.681111 0.0127 MDMin: 197 16:34:17 -4698.681129 0.0127 MDMin: 198 16:34:18 -4698.681143 0.0126 MDMin: 199 16:34:18 -4698.681156 0.0126 MDMin: 200 16:34:19 -4698.681172 0.0127 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4698.678793 Iterations: 17 Function evaluations: 34 Formation Energy: 2.1496049084753395 Migration Energy: 1.3799426997838964 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.3875448755168236, 2.15603532030309] [6, 1.3856142581703352, 2.1516755733296122] [7, 1.3799426997838964, 2.1496049084753395] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.3875448755168236, 1.3856142581703352] Fitting Results: (array([1.38296231, 0.57282053]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.3856142581703352, 1.3799426997838964] Fitting Results: (array([1.37029658, 3.30861746]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.3875448755168236, 1.3856142581703352, 1.3799426997838964] Fitting Results: (array([1.3772843 , 1.36692387]), array([6.22220705e-06]), 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: [2.15603532030309, 2.1516755733296122] Fitting Results: (array([2.14568691, 1.2935513 ]), 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: [2.1516755733296122, 2.1496049084753395] Fitting Results: (array([2.14608315, 1.20796392]), 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: [2.15603532030309, 2.1516755733296122, 2.1496049084753395] Fitting Results: (array([2.14586454, 1.26870836]), array([6.08970442e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.3702965847329454, 0.0069877120831964845] Vacancy Formation Energy: [2.146083147778309, 0.00021860539712514893] 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" 1.3702965847329454 "source-unit" "eV" "source-std-uncert-value" 0.0069877120831964845 } "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" 2.7045502824695733 "source-unit" "angstrom" } "host-b" { "source-value" 2.7045502824695733 "source-unit" "angstrom" } "host-c" { "source-value" 4.2877064347860845 "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" [ "Ru" ] } } { "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" 2.146083147778309 "source-unit" "eV" "source-std-uncert-value" 0.00021860539712514893 } "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" 2.7045502824695733 "source-unit" "angstrom" } "host-b" { "source-value" 2.7045502824695733 "source-unit" "angstrom" } "host-c" { "source-value" 4.2877064347860845 "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" [ "Ru" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.729075447512791 "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" 2.7045502824695733 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7045502824695733 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.2877064347860845 "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" [ "Ru" ] } } ]