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: Mn LennardJones612_UniversalShifted__MO_959249795837_002 bcc [3.0599102079900002] 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 01:33:02 -1182.448844 5.3320 MDMin: 1 01:33:02 -1183.628426 1.7178 MDMin: 2 01:33:02 -1183.791152 2.4777 MDMin: 3 01:33:02 -1183.987715 1.6728 MDMin: 4 01:33:02 -1184.216841 0.9719 MDMin: 5 01:33:03 -1184.293330 0.5307 MDMin: 6 01:33:03 -1184.286679 1.0347 MDMin: 7 01:33:03 -1184.258766 1.1299 MDMin: 8 01:33:03 -1184.360627 0.7845 MDMin: 9 01:33:04 -1184.421923 0.3584 MDMin: 10 01:33:04 -1184.432452 0.4292 MDMin: 11 01:33:04 -1184.406638 0.6012 MDMin: 12 01:33:04 -1184.396109 0.6958 MDMin: 13 01:33:04 -1184.441056 0.4788 MDMin: 14 01:33:04 -1184.473272 0.2693 MDMin: 15 01:33:04 -1184.479539 0.3276 MDMin: 16 01:33:04 -1184.476788 0.7669 MDMin: 17 01:33:05 -1184.474066 1.1660 MDMin: 18 01:33:05 -1184.476481 1.0798 MDMin: 19 01:33:05 -1184.482572 0.9831 MDMin: 20 01:33:05 -1184.489049 0.8067 MDMin: 21 01:33:05 -1184.494513 0.7140 MDMin: 22 01:33:05 -1184.497878 0.7038 MDMin: 23 01:33:05 -1184.500121 0.6559 MDMin: 24 01:33:05 -1184.501564 0.7214 MDMin: 25 01:33:06 -1184.502604 0.6986 MDMin: 26 01:33:06 -1184.503522 0.6675 MDMin: 27 01:33:06 -1184.504296 0.6338 MDMin: 28 01:33:06 -1184.504940 0.5922 MDMin: 29 01:33:06 -1184.505450 0.5753 MDMin: 30 01:33:06 -1184.505845 0.5692 MDMin: 31 01:33:07 -1184.506152 0.5689 MDMin: 32 01:33:07 -1184.506399 0.5938 MDMin: 33 01:33:07 -1184.506605 0.6161 MDMin: 34 01:33:08 -1184.506780 0.6530 MDMin: 35 01:33:08 -1184.506931 0.6663 MDMin: 36 01:33:08 -1184.507062 0.6901 MDMin: 37 01:33:08 -1184.507175 0.6884 MDMin: 38 01:33:08 -1184.507276 0.7133 MDMin: 39 01:33:08 -1184.507366 0.7196 MDMin: 40 01:33:08 -1184.507449 0.7606 MDMin: 41 01:33:09 -1184.507525 0.7719 MDMin: 42 01:33:09 -1184.507596 0.8122 MDMin: 43 01:33:09 -1184.507664 0.8083 MDMin: 44 01:33:09 -1184.507732 0.8356 MDMin: 45 01:33:09 -1184.507799 0.8197 MDMin: 46 01:33:09 -1184.507868 0.8442 MDMin: 47 01:33:10 -1184.507938 0.8266 MDMin: 48 01:33:10 -1184.508011 0.8484 MDMin: 49 01:33:10 -1184.508090 0.8362 MDMin: 50 01:33:10 -1184.508179 0.8254 MDMin: 51 01:33:10 -1184.508277 0.8625 MDMin: 52 01:33:10 -1184.508387 0.8705 MDMin: 53 01:33:10 -1184.508504 0.8783 MDMin: 54 01:33:11 -1184.508628 0.9368 MDMin: 55 01:33:11 -1184.508758 0.9139 MDMin: 56 01:33:11 -1184.508896 1.0012 MDMin: 57 01:33:11 -1184.509041 0.9849 MDMin: 58 01:33:11 -1184.509193 1.0463 MDMin: 59 01:33:11 -1184.509350 1.0399 MDMin: 60 01:33:11 -1184.509509 1.0631 MDMin: 61 01:33:12 -1184.509665 1.0793 MDMin: 62 01:33:12 -1184.509817 1.0558 MDMin: 63 01:33:12 -1184.509961 1.1059 MDMin: 64 01:33:12 -1184.510098 1.0286 MDMin: 65 01:33:12 -1184.510227 1.1164 MDMin: 66 01:33:12 -1184.510349 1.0478 MDMin: 67 01:33:13 -1184.510463 1.1090 MDMin: 68 01:33:13 -1184.510569 1.0534 MDMin: 69 01:33:13 -1184.510669 1.0883 MDMin: 70 01:33:13 -1184.510762 1.0511 MDMin: 71 01:33:13 -1184.510851 1.0615 MDMin: 72 01:33:13 -1184.510935 1.0405 MDMin: 73 01:33:13 -1184.511017 1.0241 MDMin: 74 01:33:14 -1184.511095 1.0142 MDMin: 75 01:33:14 -1184.511172 0.9695 MDMin: 76 01:33:14 -1184.511247 0.9745 MDMin: 77 01:33:14 -1184.511321 0.9035 MDMin: 78 01:33:14 -1184.511394 0.9291 MDMin: 79 01:33:14 -1184.511466 0.8304 MDMin: 80 01:33:15 -1184.511538 0.8795 MDMin: 81 01:33:15 -1184.511609 0.7895 MDMin: 82 01:33:15 -1184.511681 0.8205 MDMin: 83 01:33:15 -1184.511754 0.7416 MDMin: 84 01:33:15 -1184.511827 0.7598 MDMin: 85 01:33:15 -1184.511901 0.6916 MDMin: 86 01:33:15 -1184.511976 0.6975 MDMin: 87 01:33:16 -1184.512052 0.6357 MDMin: 88 01:33:16 -1184.512130 0.6295 MDMin: 89 01:33:16 -1184.512209 0.5750 MDMin: 90 01:33:16 -1184.512291 0.5615 MDMin: 91 01:33:16 -1184.512375 0.5137 MDMin: 92 01:33:16 -1184.512462 0.4922 MDMin: 93 01:33:17 -1184.512551 0.4752 MDMin: 94 01:33:17 -1184.512643 0.4926 MDMin: 95 01:33:17 -1184.512739 0.4797 MDMin: 96 01:33:17 -1184.512839 0.4950 MDMin: 97 01:33:17 -1184.512942 0.4954 MDMin: 98 01:33:17 -1184.513051 0.4958 MDMin: 99 01:33:17 -1184.513164 0.5253 MDMin: 100 01:33:18 -1184.513282 0.5233 MDMin: 101 01:33:18 -1184.513407 0.5533 MDMin: 102 01:33:18 -1184.513538 0.5434 MDMin: 103 01:33:18 -1184.513677 0.5684 MDMin: 104 01:33:18 -1184.513823 0.5520 MDMin: 105 01:33:18 -1184.513979 0.5711 MDMin: 106 01:33:19 -1184.514144 0.5492 MDMin: 107 01:33:19 -1184.514319 0.5639 MDMin: 108 01:33:19 -1184.514507 0.5408 MDMin: 109 01:33:19 -1184.514707 0.5548 MDMin: 110 01:33:19 -1184.514922 0.5324 MDMin: 111 01:33:19 -1184.515153 0.5456 MDMin: 112 01:33:19 -1184.515400 0.5230 MDMin: 113 01:33:20 -1184.515667 0.5353 MDMin: 114 01:33:20 -1184.515955 0.5364 MDMin: 115 01:33:20 -1184.516265 0.5280 MDMin: 116 01:33:20 -1184.516602 0.5558 MDMin: 117 01:33:20 -1184.516966 0.5436 MDMin: 118 01:33:20 -1184.517361 0.5742 MDMin: 119 01:33:21 -1184.517790 0.5600 MDMin: 120 01:33:21 -1184.518256 0.5911 MDMin: 121 01:33:21 -1184.518764 0.5770 MDMin: 122 01:33:21 -1184.519317 0.6107 MDMin: 123 01:33:21 -1184.519920 0.5967 MDMin: 124 01:33:21 -1184.520578 0.6321 MDMin: 125 01:33:21 -1184.521297 0.6168 MDMin: 126 01:33:22 -1184.522082 0.6539 MDMin: 127 01:33:22 -1184.522941 0.6383 MDMin: 128 01:33:22 -1184.523881 0.6783 MDMin: 129 01:33:22 -1184.524910 0.6624 MDMin: 130 01:33:22 -1184.526038 0.7045 MDMin: 131 01:33:22 -1184.527273 0.6868 MDMin: 132 01:33:23 -1184.528628 0.7304 MDMin: 133 01:33:23 -1184.530113 0.7110 MDMin: 134 01:33:23 -1184.531744 0.7566 MDMin: 135 01:33:23 -1184.533533 0.7352 MDMin: 136 01:33:23 -1184.535496 0.7816 MDMin: 137 01:33:24 -1184.537652 0.7572 MDMin: 138 01:33:24 -1184.540019 0.8035 MDMin: 139 01:33:24 -1184.542617 0.7758 MDMin: 140 01:33:24 -1184.545470 0.8209 MDMin: 141 01:33:24 -1184.548603 0.8061 MDMin: 142 01:33:24 -1184.552042 0.8325 MDMin: 143 01:33:24 -1184.555820 0.8449 MDMin: 144 01:33:25 -1184.559966 0.8370 MDMin: 145 01:33:25 -1184.564516 0.8807 MDMin: 146 01:33:25 -1184.569510 0.8586 MDMin: 147 01:33:25 -1184.574988 0.9126 MDMin: 148 01:33:25 -1184.581000 0.8869 MDMin: 149 01:33:25 -1184.587608 0.9407 MDMin: 150 01:33:26 -1184.594856 0.9124 MDMin: 151 01:33:26 -1184.602799 0.9670 MDMin: 152 01:33:26 -1184.611506 0.9382 MDMin: 153 01:33:26 -1184.621045 0.9946 MDMin: 154 01:33:26 -1184.631489 1.0460 MDMin: 155 01:33:26 -1184.642914 1.2701 MDMin: 156 01:33:26 -1184.655403 1.5223 MDMin: 157 01:33:27 -1184.669044 1.8000 MDMin: 158 01:33:27 -1184.683584 2.0806 MDMin: 159 01:33:27 -1184.698686 2.3477 MDMin: 160 01:33:27 -1184.715145 2.5736 MDMin: 161 01:33:27 -1184.733097 2.7544 MDMin: 162 01:33:27 -1184.752686 2.8808 MDMin: 163 01:33:27 -1184.774051 2.9570 MDMin: 164 01:33:28 -1184.797331 2.9886 MDMin: 165 01:33:28 -1184.822680 3.2161 MDMin: 166 01:33:28 -1184.850253 3.4967 MDMin: 167 01:33:28 -1184.880207 3.7625 MDMin: 168 01:33:28 -1184.912689 4.0108 MDMin: 169 01:33:28 -1184.947837 4.2290 MDMin: 170 01:33:29 -1184.985779 4.4157 MDMin: 171 01:33:29 -1185.026640 4.5614 MDMin: 172 01:33:29 -1185.070478 4.6719 MDMin: 173 01:33:29 -1185.117376 4.7485 MDMin: 174 01:33:29 -1185.167211 4.8031 MDMin: 175 01:33:29 -1185.219991 4.8428 MDMin: 176 01:33:29 -1185.275091 4.8728 MDMin: 177 01:33:30 -1185.332385 4.8932 MDMin: 178 01:33:30 -1185.390053 4.8946 MDMin: 179 01:33:30 -1185.448084 4.8752 MDMin: 180 01:33:30 -1185.502316 4.8192 MDMin: 181 01:33:30 -1185.554099 4.7348 MDMin: 182 01:33:30 -1185.593982 4.6088 MDMin: 183 01:33:31 -1185.628086 4.4563 MDMin: 184 01:33:31 -1185.635866 4.6817 MDMin: 185 01:33:31 -1185.638974 5.4151 MDMin: 186 01:33:31 -1185.598239 6.1096 MDMin: 187 01:33:31 -1185.574214 6.8578 MDMin: 188 01:33:31 -1185.502628 7.4318 MDMin: 189 01:33:31 -1185.505060 7.8993 MDMin: 190 01:33:32 -1185.490600 8.0497 MDMin: 191 01:33:32 -1185.609110 7.9605 MDMin: 192 01:33:32 -1185.721592 7.6688 MDMin: 193 01:33:32 -1185.906689 7.3791 MDMin: 194 01:33:32 -1185.988942 7.3337 MDMin: 195 01:33:32 -1186.011454 8.0129 MDMin: 196 01:33:32 -1186.025170 6.6962 MDMin: 197 01:33:33 -1186.038997 5.8179 MDMin: 198 01:33:33 -1186.052822 5.6483 MDMin: 199 01:33:33 -1186.066614 5.4214 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1187.458290 Iterations: 18 Function evaluations: 36 Formation Energy: 3.21025659966 Migration Energy: -1.67620456605 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 01:33:37 -2051.762484 5.5745 MDMin: 1 01:33:37 -2052.984428 2.0075 MDMin: 2 01:33:38 -2053.157354 2.7938 MDMin: 3 01:33:38 -2053.404203 1.8187 MDMin: 4 01:33:38 -2053.656727 1.1045 MDMin: 5 01:33:38 -2053.749893 0.5397 MDMin: 6 01:33:38 -2053.754297 1.0167 MDMin: 7 01:33:39 -2053.716352 1.1734 MDMin: 8 01:33:39 -2053.802974 0.9322 MDMin: 9 01:33:39 -2053.880830 0.4296 MDMin: 10 01:33:39 -2053.908736 0.3606 MDMin: 11 01:33:39 -2053.899086 0.4893 MDMin: 12 01:33:40 -2053.863339 0.7386 MDMin: 13 01:33:40 -2053.891286 0.5923 MDMin: 14 01:33:40 -2053.942204 0.3589 MDMin: 15 01:33:40 -2053.962171 0.2008 MDMin: 16 01:33:40 -2053.962761 0.3573 MDMin: 17 01:33:41 -2053.955106 0.7649 MDMin: 18 01:33:41 -2053.954101 1.0705 MDMin: 19 01:33:41 -2053.962838 0.8799 MDMin: 20 01:33:41 -2053.975108 0.5747 MDMin: 21 01:33:41 -2053.984084 0.4558 MDMin: 22 01:33:42 -2053.988722 0.3492 MDMin: 23 01:33:42 -2053.991190 0.4223 MDMin: 24 01:33:43 -2053.992889 0.5318 MDMin: 25 01:33:43 -2053.994320 0.6405 MDMin: 26 01:33:43 -2053.995649 0.6161 MDMin: 27 01:33:43 -2053.996894 0.5873 MDMin: 28 01:33:44 -2053.998006 0.4440 MDMin: 29 01:33:44 -2053.998941 0.4115 MDMin: 30 01:33:44 -2053.999712 0.4013 MDMin: 31 01:33:44 -2054.000369 0.3903 MDMin: 32 01:33:45 -2054.000950 0.4407 MDMin: 33 01:33:45 -2054.001469 0.4479 MDMin: 34 01:33:45 -2054.001933 0.5052 MDMin: 35 01:33:45 -2054.002347 0.4953 MDMin: 36 01:33:46 -2054.002716 0.5167 MDMin: 37 01:33:46 -2054.003048 0.5034 MDMin: 38 01:33:46 -2054.003351 0.5214 MDMin: 39 01:33:46 -2054.003628 0.5350 MDMin: 40 01:33:47 -2054.003883 0.5655 MDMin: 41 01:33:47 -2054.004116 0.5995 MDMin: 42 01:33:47 -2054.004328 0.6110 MDMin: 43 01:33:47 -2054.004522 0.6519 MDMin: 44 01:33:48 -2054.004700 0.6337 MDMin: 45 01:33:48 -2054.004864 0.6880 MDMin: 46 01:33:48 -2054.005017 0.6584 MDMin: 47 01:33:48 -2054.005158 0.7319 MDMin: 48 01:33:49 -2054.005291 0.6995 MDMin: 49 01:33:49 -2054.005414 0.7785 MDMin: 50 01:33:49 -2054.005531 0.7345 MDMin: 51 01:33:49 -2054.005643 0.8078 MDMin: 52 01:33:50 -2054.005750 0.7578 MDMin: 53 01:33:50 -2054.005853 0.8206 MDMin: 54 01:33:50 -2054.005954 0.7845 MDMin: 55 01:33:50 -2054.006052 0.8292 MDMin: 56 01:33:51 -2054.006150 0.8164 MDMin: 57 01:33:51 -2054.006248 0.8329 MDMin: 58 01:33:51 -2054.006349 0.8436 MDMin: 59 01:33:51 -2054.006454 0.8895 MDMin: 60 01:33:52 -2054.006565 0.8695 MDMin: 61 01:33:52 -2054.006681 0.9369 MDMin: 62 01:33:52 -2054.006804 0.9275 MDMin: 63 01:33:53 -2054.006932 0.9733 MDMin: 64 01:33:53 -2054.007064 0.9781 MDMin: 65 01:33:53 -2054.007201 1.0111 MDMin: 66 01:33:53 -2054.007342 1.0136 MDMin: 67 01:33:53 -2054.007484 1.0910 MDMin: 68 01:33:54 -2054.007626 1.1054 MDMin: 69 01:33:54 -2054.007764 1.1548 MDMin: 70 01:33:54 -2054.007895 1.1926 MDMin: 71 01:33:54 -2054.008017 1.1981 MDMin: 72 01:33:55 -2054.008128 1.2656 MDMin: 73 01:33:55 -2054.008226 1.2277 MDMin: 74 01:33:55 -2054.008312 1.3323 MDMin: 75 01:33:56 -2054.008387 1.2631 MDMin: 76 01:33:56 -2054.008454 1.4058 MDMin: 77 01:33:56 -2054.008514 1.3189 MDMin: 78 01:33:56 -2054.008568 1.4881 MDMin: 79 01:33:56 -2054.008617 1.3902 MDMin: 80 01:33:57 -2054.008664 1.5648 MDMin: 81 01:33:57 -2054.008707 1.4627 MDMin: 82 01:33:57 -2054.008749 1.6285 MDMin: 83 01:33:57 -2054.008788 1.5360 MDMin: 84 01:33:57 -2054.008826 1.6864 MDMin: 85 01:33:58 -2054.008862 1.6134 MDMin: 86 01:33:58 -2054.008897 1.7322 MDMin: 87 01:33:58 -2054.008931 1.6786 MDMin: 88 01:33:58 -2054.008964 1.7466 MDMin: 89 01:33:59 -2054.008996 1.7142 MDMin: 90 01:33:59 -2054.009027 1.7245 MDMin: 91 01:33:59 -2054.009058 1.7209 MDMin: 92 01:33:59 -2054.009088 1.6711 MDMin: 93 01:33:59 -2054.009117 1.6964 MDMin: 94 01:34:00 -2054.009146 1.5795 MDMin: 95 01:34:00 -2054.009174 1.6324 MDMin: 96 01:34:00 -2054.009201 1.4880 MDMin: 97 01:34:01 -2054.009228 1.5389 MDMin: 98 01:34:01 -2054.009254 1.3989 MDMin: 99 01:34:02 -2054.009279 1.4311 MDMin: 100 01:34:02 -2054.009304 1.2974 MDMin: 101 01:34:02 -2054.009328 1.3112 MDMin: 102 01:34:03 -2054.009352 1.1853 MDMin: 103 01:34:03 -2054.009375 1.1865 MDMin: 104 01:34:03 -2054.009398 1.0730 MDMin: 105 01:34:03 -2054.009421 1.0844 MDMin: 106 01:34:04 -2054.009443 1.0273 MDMin: 107 01:34:04 -2054.009466 1.1047 MDMin: 108 01:34:04 -2054.009488 1.0431 MDMin: 109 01:34:04 -2054.009510 1.1152 MDMin: 110 01:34:04 -2054.009531 1.1142 MDMin: 111 01:34:05 -2054.009553 1.1269 MDMin: 112 01:34:05 -2054.009575 1.2733 MDMin: 113 01:34:05 -2054.009597 1.2299 MDMin: 114 01:34:05 -2054.009619 1.3902 MDMin: 115 01:34:06 -2054.009640 1.3227 MDMin: 116 01:34:06 -2054.009662 1.4769 MDMin: 117 01:34:06 -2054.009685 1.3947 MDMin: 118 01:34:06 -2054.009707 1.5463 MDMin: 119 01:34:06 -2054.009729 1.4549 MDMin: 120 01:34:07 -2054.009751 1.6058 MDMin: 121 01:34:07 -2054.009773 1.5068 MDMin: 122 01:34:07 -2054.009794 1.6570 MDMin: 123 01:34:07 -2054.009815 1.5504 MDMin: 124 01:34:07 -2054.009834 1.6980 MDMin: 125 01:34:08 -2054.009850 1.8543 MDMin: 126 01:34:08 -2054.009863 2.1196 MDMin: 127 01:34:08 -2054.009870 2.4220 MDMin: 128 01:34:09 -2054.009869 2.6884 MDMin: 129 01:34:09 -2054.009858 2.9674 MDMin: 130 01:34:09 -2054.009834 3.1729 MDMin: 131 01:34:09 -2054.009792 3.3599 MDMin: 132 01:34:10 -2054.009728 3.4634 MDMin: 133 01:34:10 -2054.009636 3.5272 MDMin: 134 01:34:10 -2054.009511 3.5312 MDMin: 135 01:34:10 -2054.009344 3.4878 MDMin: 136 01:34:11 -2054.009133 3.4182 MDMin: 137 01:34:11 -2054.008867 3.2984 MDMin: 138 01:34:11 -2054.008562 3.1803 MDMin: 139 01:34:11 -2054.008209 3.0121 MDMin: 140 01:34:12 -2054.007847 2.8654 MDMin: 141 01:34:12 -2054.007472 2.6753 MDMin: 142 01:34:12 -2054.007153 2.6983 MDMin: 143 01:34:12 -2054.006865 2.7745 MDMin: 144 01:34:13 -2054.006708 2.8022 MDMin: 145 01:34:13 -2054.006617 2.8000 MDMin: 146 01:34:13 -2054.006714 2.7710 MDMin: 147 01:34:14 -2054.006882 2.7143 MDMin: 148 01:34:14 -2054.007292 2.6505 MDMin: 149 01:34:14 -2054.007762 2.5622 MDMin: 150 01:34:14 -2054.008510 2.4798 MDMin: 151 01:34:14 -2054.009290 2.3770 MDMin: 152 01:34:15 -2054.010358 2.2879 MDMin: 153 01:34:15 -2054.011411 2.1831 MDMin: 154 01:34:15 -2054.012743 2.0958 MDMin: 155 01:34:15 -2054.014014 1.9966 MDMin: 156 01:34:16 -2054.015553 1.9147 MDMin: 157 01:34:16 -2054.016992 1.8242 MDMin: 158 01:34:16 -2054.018678 1.7499 MDMin: 159 01:34:16 -2054.020228 1.6696 MDMin: 160 01:34:16 -2054.021992 1.6041 MDMin: 161 01:34:17 -2054.023584 1.5808 MDMin: 162 01:34:17 -2054.025363 1.5690 MDMin: 163 01:34:17 -2054.026969 1.5557 MDMin: 164 01:34:18 -2054.028744 1.5406 MDMin: 165 01:34:18 -2054.030339 1.5245 MDMin: 166 01:34:18 -2054.032069 1.5075 MDMin: 167 01:34:18 -2054.033606 1.4914 MDMin: 168 01:34:19 -2054.035244 1.4754 MDMin: 169 01:34:19 -2054.036695 1.4612 MDMin: 170 01:34:19 -2054.038244 1.4473 MDMin: 171 01:34:19 -2054.039635 1.4341 MDMin: 172 01:34:20 -2054.041127 1.4205 MDMin: 173 01:34:20 -2054.042480 1.4080 MDMin: 174 01:34:20 -2054.043914 1.3962 MDMin: 175 01:34:21 -2054.045210 1.3872 MDMin: 176 01:34:21 -2054.046572 1.3803 MDMin: 177 01:34:21 -2054.047821 1.3765 MDMin: 178 01:34:21 -2054.049154 1.3745 MDMin: 179 01:34:22 -2054.050419 1.3742 MDMin: 180 01:34:22 -2054.051794 1.3747 MDMin: 181 01:34:22 -2054.053131 1.3767 MDMin: 182 01:34:22 -2054.054581 1.3801 MDMin: 183 01:34:23 -2054.056011 1.3859 MDMin: 184 01:34:23 -2054.057557 1.3943 MDMin: 185 01:34:23 -2054.059121 1.4051 MDMin: 186 01:34:23 -2054.060828 1.4181 MDMin: 187 01:34:24 -2054.062605 1.4320 MDMin: 188 01:34:24 -2054.064561 1.4467 MDMin: 189 01:34:24 -2054.066635 1.4615 MDMin: 190 01:34:24 -2054.068913 1.4773 MDMin: 191 01:34:25 -2054.071347 1.4941 MDMin: 192 01:34:25 -2054.074008 1.5133 MDMin: 193 01:34:25 -2054.076876 1.5340 MDMin: 194 01:34:25 -2054.080019 1.5573 MDMin: 195 01:34:26 -2054.083434 1.5817 MDMin: 196 01:34:26 -2054.087182 1.6081 MDMin: 197 01:34:26 -2054.091280 1.6351 MDMin: 198 01:34:26 -2054.095771 1.6641 MDMin: 199 01:34:27 -2054.100697 1.6944 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2054.105733 Iterations: 15 Function evaluations: 30 Formation Energy: 2.75681490506 Migration Energy: 1.1924700675 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 01:34:33 -3265.235424 5.8240 MDMin: 1 01:34:33 -3266.513045 2.2669 MDMin: 2 01:34:34 -3266.681692 3.1032 MDMin: 3 01:34:35 -3266.981452 1.9751 MDMin: 4 01:34:35 -3267.260113 1.2743 MDMin: 5 01:34:35 -3267.378695 0.6589 MDMin: 6 01:34:36 -3267.390964 0.9603 MDMin: 7 01:34:36 -3267.340142 1.2730 MDMin: 8 01:34:37 -3267.386210 1.1266 MDMin: 9 01:34:37 -3267.494628 0.7986 MDMin: 10 01:34:37 -3267.546204 0.4810 MDMin: 11 01:34:38 -3267.558913 0.5700 MDMin: 12 01:34:38 -3267.540849 0.7731 MDMin: 13 01:34:39 -3267.526976 0.9468 MDMin: 14 01:34:39 -3267.564402 0.7700 MDMin: 15 01:34:39 -3267.607695 0.5311 MDMin: 16 01:34:40 -3267.626199 0.4142 MDMin: 17 01:34:40 -3267.620653 0.5661 MDMin: 18 01:34:40 -3267.599104 0.7719 MDMin: 19 01:34:41 -3267.597094 0.8225 MDMin: 20 01:34:41 -3267.625546 0.6684 MDMin: 21 01:34:41 -3267.654483 0.4780 MDMin: 22 01:34:42 -3267.667642 0.4004 MDMin: 23 01:34:42 -3267.670749 0.5434 MDMin: 24 01:34:42 -3267.669492 0.6710 MDMin: 25 01:34:43 -3267.669330 0.8606 MDMin: 26 01:34:43 -3267.673996 0.8002 MDMin: 27 01:34:44 -3267.682179 0.7868 MDMin: 28 01:34:44 -3267.690477 0.6243 MDMin: 29 01:34:44 -3267.696316 0.5570 MDMin: 30 01:34:45 -3267.699840 0.4910 MDMin: 31 01:34:45 -3267.702208 0.5781 MDMin: 32 01:34:45 -3267.704127 0.6428 MDMin: 33 01:34:46 -3267.705989 0.7703 MDMin: 34 01:34:46 -3267.707990 0.7484 MDMin: 35 01:34:46 -3267.710047 0.7576 MDMin: 36 01:34:47 -3267.711953 0.6459 MDMin: 37 01:34:47 -3267.713601 0.6257 MDMin: 38 01:34:47 -3267.715055 0.5885 MDMin: 39 01:34:48 -3267.716396 0.6747 MDMin: 40 01:34:48 -3267.717656 0.7082 MDMin: 41 01:34:48 -3267.718840 0.8056 MDMin: 42 01:34:49 -3267.719952 0.7750 MDMin: 43 01:34:49 -3267.720988 0.8006 MDMin: 44 01:34:49 -3267.721955 0.7286 MDMin: 45 01:34:50 -3267.722870 0.7619 MDMin: 46 01:34:50 -3267.723751 0.7459 MDMin: 47 01:34:51 -3267.724596 0.8406 MDMin: 48 01:34:51 -3267.725397 0.8454 MDMin: 49 01:34:51 -3267.726150 0.9326 MDMin: 50 01:34:52 -3267.726858 0.8946 MDMin: 51 01:34:52 -3267.727527 0.9506 MDMin: 52 01:34:53 -3267.728166 0.9037 MDMin: 53 01:34:53 -3267.728780 0.9801 MDMin: 54 01:34:53 -3267.729367 0.9627 MDMin: 55 01:34:53 -3267.729926 1.0681 MDMin: 56 01:34:54 -3267.730458 1.0497 MDMin: 57 01:34:54 -3267.730971 1.1487 MDMin: 58 01:34:55 -3267.731469 1.1086 MDMin: 59 01:34:55 -3267.731954 1.1998 MDMin: 60 01:34:55 -3267.732420 1.1611 MDMin: 61 01:34:56 -3267.732861 1.2687 MDMin: 62 01:34:56 -3267.733279 1.2450 MDMin: 63 01:34:56 -3267.733678 1.3673 MDMin: 64 01:34:57 -3267.734079 1.3433 MDMin: 65 01:34:57 -3267.734493 1.4605 MDMin: 66 01:34:58 -3267.734939 1.4273 MDMin: 67 01:34:58 -3267.735414 1.5335 MDMin: 68 01:34:58 -3267.735934 1.4951 MDMin: 69 01:34:58 -3267.736472 1.5955 MDMin: 70 01:34:59 -3267.737042 1.5582 MDMin: 71 01:34:59 -3267.737622 1.6607 MDMin: 72 01:34:59 -3267.738239 1.6250 MDMin: 73 01:35:00 -3267.738888 1.7286 MDMin: 74 01:35:00 -3267.739614 1.6882 MDMin: 75 01:35:00 -3267.740398 1.7879 MDMin: 76 01:35:01 -3267.741285 1.7383 MDMin: 77 01:35:01 -3267.742241 1.8323 MDMin: 78 01:35:01 -3267.743314 1.8294 MDMin: 79 01:35:02 -3267.744475 1.8594 MDMin: 80 01:35:02 -3267.745803 1.9233 MDMin: 81 01:35:02 -3267.747268 1.8693 MDMin: 82 01:35:03 -3267.748961 1.9927 MDMin: 83 01:35:03 -3267.750868 1.9657 MDMin: 84 01:35:04 -3267.753059 2.0218 MDMin: 85 01:35:04 -3267.755503 2.0292 MDMin: 86 01:35:04 -3267.758216 2.0000 MDMin: 87 01:35:05 -3267.761154 2.0521 MDMin: 88 01:35:05 -3267.764304 1.9229 MDMin: 89 01:35:05 -3267.767623 2.0214 MDMin: 90 01:35:06 -3267.771069 1.8834 MDMin: 91 01:35:06 -3267.774566 1.9227 MDMin: 92 01:35:06 -3267.778017 1.8285 MDMin: 93 01:35:07 -3267.781316 1.7450 MDMin: 94 01:35:07 -3267.784348 1.7052 MDMin: 95 01:35:07 -3267.787030 1.5371 MDMin: 96 01:35:08 -3267.789304 1.5163 MDMin: 97 01:35:08 -3267.791169 1.4504 MDMin: 98 01:35:08 -3267.792651 1.2827 MDMin: 99 01:35:09 -3267.793820 1.3182 MDMin: 100 01:35:09 -3267.794746 1.1649 MDMin: 101 01:35:09 -3267.795506 1.1736 MDMin: 102 01:35:10 -3267.796161 1.1530 MDMin: 103 01:35:10 -3267.796762 1.0698 MDMin: 104 01:35:10 -3267.797344 1.1707 MDMin: 105 01:35:11 -3267.797931 1.1190 MDMin: 106 01:35:11 -3267.798536 1.2236 MDMin: 107 01:35:11 -3267.799170 1.1793 MDMin: 108 01:35:12 -3267.799837 1.2636 MDMin: 109 01:35:12 -3267.800543 1.2075 MDMin: 110 01:35:12 -3267.801293 1.2664 MDMin: 111 01:35:13 -3267.802097 1.2180 MDMin: 112 01:35:13 -3267.802966 1.2880 MDMin: 113 01:35:13 -3267.803907 1.2765 MDMin: 114 01:35:14 -3267.804929 1.3773 MDMin: 115 01:35:14 -3267.806036 1.3805 MDMin: 116 01:35:14 -3267.807231 1.4744 MDMin: 117 01:35:15 -3267.808521 1.4520 MDMin: 118 01:35:15 -3267.809915 1.5172 MDMin: 119 01:35:15 -3267.811429 1.4877 MDMin: 120 01:35:16 -3267.813085 1.5652 MDMin: 121 01:35:16 -3267.814898 1.5698 MDMin: 122 01:35:16 -3267.816884 1.6811 MDMin: 123 01:35:17 -3267.819051 1.6941 MDMin: 124 01:35:17 -3267.821408 1.7931 MDMin: 125 01:35:17 -3267.823971 1.7742 MDMin: 126 01:35:18 -3267.826767 1.8455 MDMin: 127 01:35:18 -3267.829834 1.8250 MDMin: 128 01:35:18 -3267.833204 1.9246 MDMin: 129 01:35:19 -3267.836909 1.9274 MDMin: 130 01:35:19 -3267.840972 2.0528 MDMin: 131 01:35:19 -3267.845413 2.0420 MDMin: 132 01:35:20 -3267.850262 2.1400 MDMin: 133 01:35:20 -3267.855560 2.0970 MDMin: 134 01:35:20 -3267.861365 2.1774 MDMin: 135 01:35:20 -3267.867744 2.1408 MDMin: 136 01:35:21 -3267.874764 2.2360 MDMin: 137 01:35:21 -3267.882475 2.2098 MDMin: 138 01:35:21 -3267.890932 2.3003 MDMin: 139 01:35:22 -3267.900199 2.2579 MDMin: 140 01:35:22 -3267.910358 2.3275 MDMin: 141 01:35:22 -3267.921514 2.2792 MDMin: 142 01:35:23 -3267.933783 2.3494 MDMin: 143 01:35:23 -3267.947289 2.3169 MDMin: 144 01:35:23 -3267.961042 2.3976 MDMin: 145 01:35:24 -3267.966205 2.4263 MDMin: 146 01:35:24 -3267.971713 2.4266 MDMin: 147 01:35:24 -3267.977694 2.5145 MDMin: 148 01:35:25 -3267.984240 2.4347 MDMin: 149 01:35:25 -3267.991413 2.5878 MDMin: 150 01:35:25 -3267.999290 2.4535 MDMin: 151 01:35:26 -3268.007913 2.6511 MDMin: 152 01:35:26 -3268.017370 2.5774 MDMin: 153 01:35:26 -3268.027686 2.6525 MDMin: 154 01:35:27 -3268.038999 2.6468 MDMin: 155 01:35:27 -3268.051305 2.5867 MDMin: 156 01:35:27 -3268.064794 2.6736 MDMin: 157 01:35:28 -3268.079356 2.5041 MDMin: 158 01:35:28 -3268.095254 2.7034 MDMin: 159 01:35:28 -3268.112216 2.4845 MDMin: 160 01:35:29 -3268.130695 2.7353 MDMin: 161 01:35:29 -3268.150183 2.6462 MDMin: 162 01:35:29 -3268.171459 2.9288 MDMin: 163 01:35:30 -3268.193551 3.3309 MDMin: 164 01:35:30 -3268.217678 3.6597 MDMin: 165 01:35:30 -3268.242127 4.1012 MDMin: 166 01:35:31 -3268.268972 4.6666 MDMin: 167 01:35:31 -3268.265663 4.9653 MDMin: 168 01:35:31 -3268.298982 5.5982 MDMin: 169 01:35:32 -3268.234092 5.9886 MDMin: 170 01:35:32 -3268.281510 6.6497 MDMin: 171 01:35:32 -3268.181946 6.9557 MDMin: 172 01:35:33 -3268.270639 7.4977 MDMin: 173 01:35:33 -3268.176360 7.6295 MDMin: 174 01:35:33 -3268.340813 7.8753 MDMin: 175 01:35:34 -3268.316551 7.7948 MDMin: 176 01:35:34 -3268.569307 7.6831 MDMin: 177 01:35:34 -3268.641781 7.4736 MDMin: 178 01:35:35 -3268.945930 7.1741 MDMin: 179 01:35:35 -3269.076010 6.9804 MDMin: 180 01:35:35 -3269.224307 6.6645 MDMin: 181 01:35:36 -3269.268252 6.5929 MDMin: 182 01:35:36 -3269.313866 6.4686 MDMin: 183 01:35:36 -3269.361132 6.4444 MDMin: 184 01:35:37 -3269.410117 6.3091 MDMin: 185 01:35:37 -3269.460884 6.2234 MDMin: 186 01:35:37 -3269.513642 5.9885 MDMin: 187 01:35:38 -3269.568595 5.8744 MDMin: 188 01:35:38 -3269.623085 5.6504 MDMin: 189 01:35:38 -3269.665014 5.5828 MDMin: 190 01:35:39 -3269.709795 5.4578 MDMin: 191 01:35:39 -3269.757598 5.4339 MDMin: 192 01:35:39 -3269.808564 5.3556 MDMin: 193 01:35:40 -3269.862789 5.3631 MDMin: 194 01:35:40 -3269.920406 5.2310 MDMin: 195 01:35:40 -3269.981568 5.3277 MDMin: 196 01:35:41 -3270.046512 5.5394 MDMin: 197 01:35:41 -3270.115550 5.7459 MDMin: 198 01:35:41 -3270.189119 6.0067 MDMin: 199 01:35:42 -3270.267588 6.3061 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3270.096025 Iterations: 17 Function evaluations: 34 Formation Energy: 1.78078356521 Migration Energy: -0.954100298245 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, -1.6762045660509557, 3.2102565996638077] [6, 1.1924700674990163, 2.756814905061219] [7, -0.9541002982450664, 1.7807835652088215] [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: [-1.6762045660509557, 1.1924700674990163] Fitting Results: (array([ 5.1329572 , -851.14522094]), 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: [1.1924700674990163, -0.9541002982450664] Fitting Results: (array([ -4.60496013, 1252.24492329]), 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: [-1.6762045660509557, 1.1924700674990163, -0.9541002982450664] Fitting Results: (array([ 0.76747251, -240.60679961]), array([3.67803969]), 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: [3.2102565996638077, 2.756814905061219] Fitting Results: (array([ 2.13395543, 134.53764565]), 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: [2.756814905061219, 1.7807835652088215] Fitting Results: (array([1.20761759e-01, 5.69387480e+02]), 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: [3.2102565996638077, 2.756814905061219, 1.7807835652088215] Fitting Results: (array([ 1.2314456 , 260.75889465]), array([0.15720102]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [-4.604960132896419, 5.372432639071623] Vacancy Formation Energy: [0.12076175884568875, 1.110683839296507] FIRE Uncertainty: 5.2019654504e-06 [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" -4.604960132896419 "source-unit" "eV" "source-std-uncert-value" 5.372432639071623 } "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" 3.0599102079900002 "source-unit" "angstrom" } "host-b" { "source-value" 3.0599102079900002 "source-unit" "angstrom" } "host-c" { "source-value" 3.0599102079900002 "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" [ "Mn" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.12076175884568875 "source-unit" "eV" "source-std-uncert-value" 1.110683839296507 } "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" 3.0599102079900002 "source-unit" "angstrom" } "host-b" { "source-value" 3.0599102079900002 "source-unit" "angstrom" } "host-c" { "source-value" 3.0599102079900002 "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" [ "Mn" ] } "reservoir-cohesive-potential-energy" { "source-value" -9.550139294375425 "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" 3.0599102079900002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.0599102079900002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.0599102079900002 "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" [ "Mn" ] } } ]