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: Co EAM_Dynamo_PunMishin_2012_Co__MO_885079680379_005 hcp [2.518662080051557, 4.055699961924148] 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 15:54:41 -1089.419005 4.4718 MDMin: 1 15:54:42 -1090.468259 1.6354 MDMin: 2 15:54:43 -1090.699020 1.1404 MDMin: 3 15:54:44 -1090.797375 0.4876 MDMin: 4 15:54:45 -1090.825825 0.5508 MDMin: 5 15:54:46 -1090.844165 0.2617 MDMin: 6 15:54:46 -1090.853391 0.1642 MDMin: 7 15:54:47 -1090.857910 0.0756 MDMin: 8 15:54:47 -1090.862200 0.0836 MDMin: 9 15:54:48 -1090.865203 0.0664 MDMin: 10 15:54:48 -1090.867251 0.0907 MDMin: 11 15:54:49 -1090.868789 0.0948 MDMin: 12 15:54:49 -1090.869922 0.1195 MDMin: 13 15:54:50 -1090.870796 0.1471 MDMin: 14 15:54:50 -1090.871334 0.0929 MDMin: 15 15:54:51 -1090.871804 0.0927 MDMin: 16 15:54:51 -1090.872315 0.1246 MDMin: 17 15:54:52 -1090.872745 0.1402 MDMin: 18 15:54:53 -1090.873048 0.0955 MDMin: 19 15:54:54 -1090.873338 0.0968 MDMin: 20 15:54:55 -1090.873645 0.1124 MDMin: 21 15:54:55 -1090.873899 0.1082 MDMin: 22 15:54:56 -1090.874096 0.0701 MDMin: 23 15:54:57 -1090.874303 0.0630 MDMin: 24 15:54:57 -1090.874529 0.0791 MDMin: 25 15:54:58 -1090.874718 0.0753 MDMin: 26 15:54:59 -1090.874864 0.0484 MDMin: 27 15:54:59 -1090.875022 0.0471 MDMin: 28 15:55:00 -1090.875192 0.0684 MDMin: 29 15:55:00 -1090.875328 0.0778 MDMin: 30 15:55:01 -1090.875429 0.0619 MDMin: 31 15:55:02 -1090.875537 0.0622 MDMin: 32 15:55:02 -1090.875649 0.0758 MDMin: 33 15:55:03 -1090.875740 0.0663 MDMin: 34 15:55:04 -1090.875817 0.0438 MDMin: 35 15:55:04 -1090.875904 0.0430 MDMin: 36 15:55:05 -1090.875996 0.0533 MDMin: 37 15:55:05 -1090.876069 0.0503 MDMin: 38 15:55:06 -1090.876131 0.0332 MDMin: 39 15:55:07 -1090.876203 0.0356 MDMin: 40 15:55:08 -1090.876279 0.0449 MDMin: 41 15:55:09 -1090.876339 0.0410 MDMin: 42 15:55:09 -1090.876388 0.0249 MDMin: 43 15:55:10 -1090.876447 0.0274 MDMin: 44 15:55:11 -1090.876511 0.0369 MDMin: 45 15:55:11 -1090.876559 0.0347 MDMin: 46 15:55:12 -1090.876598 0.0204 MDMin: 47 15:55:12 -1090.876647 0.0227 MDMin: 48 15:55:13 -1090.876700 0.0310 MDMin: 49 15:55:14 -1090.876740 0.0305 MDMin: 50 15:55:14 -1090.876770 0.0223 MDMin: 51 15:55:15 -1090.876807 0.0291 MDMin: 52 15:55:16 -1090.876848 0.0487 MDMin: 53 15:55:17 -1090.876875 0.0449 MDMin: 54 15:55:18 -1090.876896 0.0232 MDMin: 55 15:55:18 -1090.876926 0.0274 MDMin: 56 15:55:19 -1090.876959 0.0417 MDMin: 57 15:55:20 -1090.876981 0.0350 MDMin: 58 15:55:20 -1090.876998 0.0157 MDMin: 59 15:55:21 -1090.877024 0.0195 MDMin: 60 15:55:21 -1090.877053 0.0340 MDMin: 61 15:55:22 -1090.877073 0.0300 MDMin: 62 15:55:23 -1090.877086 0.0116 MDMin: 63 15:55:23 -1090.877108 0.0147 MDMin: 64 15:55:24 -1090.877135 0.0300 MDMin: 65 15:55:24 -1090.877152 0.0299 MDMin: 66 15:55:25 -1090.877162 0.0068 MDMin: 67 15:55:26 -1090.877182 0.0091 MDMin: 68 15:55:27 -1090.877208 0.0236 MDMin: 69 15:55:27 -1090.877225 0.0343 MDMin: 70 15:55:28 -1090.877232 0.0019 MDMin: 71 15:55:29 -1090.877249 0.0025 MDMin: 72 15:55:30 -1090.877275 0.0082 MDMin: 73 15:55:31 -1090.877302 0.0309 MDMin: 74 15:55:31 -1090.877310 0.0159 MDMin: 75 15:55:32 -1090.877314 0.0029 MDMin: 76 15:55:33 -1090.877327 0.0044 MDMin: 77 15:55:34 -1090.877346 0.0137 MDMin: 78 15:55:35 -1090.877358 0.0251 MDMin: 79 15:55:35 -1090.877362 0.0015 MDMin: 80 15:55:36 -1090.877373 0.0030 MDMin: 81 15:55:37 -1090.877389 0.0100 MDMin: 82 15:55:39 -1090.877403 0.0317 MDMin: 83 15:55:39 -1090.877406 0.0027 MDMin: 84 15:55:40 -1090.877412 0.0030 MDMin: 85 15:55:41 -1090.877423 0.0073 MDMin: 86 15:55:42 -1090.877433 0.0197 MDMin: 87 15:55:43 -1090.877437 0.0069 MDMin: 88 15:55:43 -1090.877440 0.0018 MDMin: 89 15:55:44 -1090.877447 0.0028 MDMin: 90 15:55:44 -1090.877457 0.0087 MDMin: 91 15:55:45 -1090.877464 0.0164 MDMin: 92 15:55:46 -1090.877466 0.0011 MDMin: 93 15:55:46 -1090.877472 0.0022 MDMin: 94 15:55:47 -1090.877481 0.0071 MDMin: 95 15:55:48 -1090.877488 0.0190 MDMin: 96 15:55:49 -1090.877490 0.0006 Optimization terminated successfully. Current function value: 1090.872252 Iterations: 15 Function evaluations: 30 Formation Energy: 1.49602039526917 Migration Energy: 1.0042489507411574 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:55:52 -1888.586461 4.4801 MDMin: 1 15:55:53 -1889.638663 1.6325 MDMin: 2 15:55:54 -1889.869493 1.1409 MDMin: 3 15:55:55 -1889.967643 0.4881 MDMin: 4 15:55:55 -1889.996643 0.5494 MDMin: 5 15:55:56 -1890.014768 0.2608 MDMin: 6 15:55:57 -1890.023611 0.1638 MDMin: 7 15:55:58 -1890.027825 0.0800 MDMin: 8 15:55:58 -1890.031940 0.0879 MDMin: 9 15:55:59 -1890.034826 0.0594 MDMin: 10 15:55:59 -1890.036914 0.0888 MDMin: 11 15:56:01 -1890.038510 0.1125 MDMin: 12 15:56:02 -1890.039680 0.1156 MDMin: 13 15:56:02 -1890.040538 0.1265 MDMin: 14 15:56:03 -1890.041179 0.1174 MDMin: 15 15:56:04 -1890.041729 0.1175 MDMin: 16 15:56:05 -1890.042242 0.1207 MDMin: 17 15:56:06 -1890.042687 0.1056 MDMin: 18 15:56:07 -1890.043054 0.1114 MDMin: 19 15:56:08 -1890.043385 0.1034 MDMin: 20 15:56:08 -1890.043698 0.0885 MDMin: 21 15:56:08 -1890.043976 0.0811 MDMin: 22 15:56:08 -1890.044221 0.0717 MDMin: 23 15:56:08 -1890.044453 0.0651 MDMin: 24 15:56:09 -1890.044675 0.0801 MDMin: 25 15:56:10 -1890.044871 0.0885 MDMin: 26 15:56:10 -1890.045038 0.0798 MDMin: 27 15:56:11 -1890.045192 0.0723 MDMin: 28 15:56:12 -1890.045337 0.0754 MDMin: 29 15:56:13 -1890.045469 0.0696 MDMin: 30 15:56:13 -1890.045589 0.0613 MDMin: 31 15:56:14 -1890.045707 0.0561 MDMin: 32 15:56:15 -1890.045822 0.0559 MDMin: 33 15:56:16 -1890.045926 0.0512 MDMin: 34 15:56:16 -1890.046022 0.0459 MDMin: 35 15:56:17 -1890.046116 0.0469 MDMin: 36 15:56:17 -1890.046208 0.0481 MDMin: 37 15:56:18 -1890.046291 0.0471 MDMin: 38 15:56:19 -1890.046368 0.0417 MDMin: 39 15:56:20 -1890.046444 0.0427 MDMin: 40 15:56:21 -1890.046519 0.0442 MDMin: 41 15:56:21 -1890.046586 0.0429 MDMin: 42 15:56:22 -1890.046648 0.0378 MDMin: 43 15:56:23 -1890.046710 0.0386 MDMin: 44 15:56:24 -1890.046771 0.0396 MDMin: 45 15:56:25 -1890.046825 0.0370 MDMin: 46 15:56:25 -1890.046875 0.0303 MDMin: 47 15:56:26 -1890.046925 0.0321 MDMin: 48 15:56:27 -1890.046973 0.0406 MDMin: 49 15:56:28 -1890.047015 0.0432 MDMin: 50 15:56:28 -1890.047053 0.0399 MDMin: 51 15:56:29 -1890.047092 0.0412 MDMin: 52 15:56:30 -1890.047130 0.0429 MDMin: 53 15:56:30 -1890.047164 0.0393 MDMin: 54 15:56:31 -1890.047196 0.0336 MDMin: 55 15:56:32 -1890.047229 0.0338 MDMin: 56 15:56:33 -1890.047262 0.0354 MDMin: 57 15:56:33 -1890.047291 0.0324 MDMin: 58 15:56:34 -1890.047319 0.0290 MDMin: 59 15:56:35 -1890.047348 0.0295 MDMin: 60 15:56:36 -1890.047377 0.0321 MDMin: 61 15:56:37 -1890.047402 0.0291 MDMin: 62 15:56:38 -1890.047426 0.0258 MDMin: 63 15:56:39 -1890.047452 0.0264 MDMin: 64 15:56:40 -1890.047477 0.0289 MDMin: 65 15:56:41 -1890.047499 0.0260 MDMin: 66 15:56:42 -1890.047520 0.0230 MDMin: 67 15:56:44 -1890.047542 0.0237 MDMin: 68 15:56:45 -1890.047564 0.0261 MDMin: 69 15:56:46 -1890.047583 0.0233 MDMin: 70 15:56:47 -1890.047601 0.0204 MDMin: 71 15:56:47 -1890.047620 0.0212 MDMin: 72 15:56:49 -1890.047639 0.0236 MDMin: 73 15:56:50 -1890.047656 0.0209 MDMin: 74 15:56:50 -1890.047672 0.0181 MDMin: 75 15:56:51 -1890.047689 0.0188 MDMin: 76 15:56:52 -1890.047706 0.0211 MDMin: 77 15:56:52 -1890.047721 0.0186 MDMin: 78 15:56:54 -1890.047734 0.0158 MDMin: 79 15:56:54 -1890.047749 0.0166 MDMin: 80 15:56:55 -1890.047764 0.0187 MDMin: 81 15:56:56 -1890.047777 0.0163 MDMin: 82 15:56:57 -1890.047789 0.0136 MDMin: 83 15:56:58 -1890.047803 0.0142 MDMin: 84 15:56:58 -1890.047816 0.0162 MDMin: 85 15:56:59 -1890.047827 0.0139 MDMin: 86 15:57:00 -1890.047838 0.0112 MDMin: 87 15:57:01 -1890.047849 0.0115 MDMin: 88 15:57:01 -1890.047861 0.0136 MDMin: 89 15:57:02 -1890.047871 0.0125 MDMin: 90 15:57:03 -1890.047880 0.0107 MDMin: 91 15:57:03 -1890.047891 0.0118 MDMin: 92 15:57:03 -1890.047901 0.0147 MDMin: 93 15:57:04 -1890.047910 0.0135 MDMin: 94 15:57:05 -1890.047918 0.0112 MDMin: 95 15:57:06 -1890.047927 0.0124 MDMin: 96 15:57:06 -1890.047937 0.0154 MDMin: 97 15:57:07 -1890.047945 0.0138 MDMin: 98 15:57:08 -1890.047952 0.0108 MDMin: 99 15:57:09 -1890.047960 0.0114 MDMin: 100 15:57:10 -1890.047968 0.0135 MDMin: 101 15:57:11 -1890.047974 0.0111 MDMin: 102 15:57:12 -1890.047980 0.0088 MDMin: 103 15:57:13 -1890.047987 0.0102 MDMin: 104 15:57:14 -1890.047994 0.0132 MDMin: 105 15:57:15 -1890.048000 0.0119 MDMin: 106 15:57:16 -1890.048006 0.0092 MDMin: 107 15:57:17 -1890.048012 0.0103 MDMin: 108 15:57:18 -1890.048018 0.0131 MDMin: 109 15:57:19 -1890.048023 0.0114 MDMin: 110 15:57:19 -1890.048028 0.0084 MDMin: 111 15:57:20 -1890.048034 0.0097 MDMin: 112 15:57:21 -1890.048040 0.0125 MDMin: 113 15:57:22 -1890.048045 0.0111 MDMin: 114 15:57:23 -1890.048049 0.0078 MDMin: 115 15:57:24 -1890.048054 0.0091 MDMin: 116 15:57:25 -1890.048060 0.0121 MDMin: 117 15:57:26 -1890.048064 0.0106 MDMin: 118 15:57:27 -1890.048068 0.0071 MDMin: 119 15:57:27 -1890.048072 0.0084 MDMin: 120 15:57:27 -1890.048077 0.0115 MDMin: 121 15:57:29 -1890.048081 0.0100 MDMin: 122 15:57:30 -1890.048085 0.0064 MDMin: 123 15:57:31 -1890.048089 0.0076 MDMin: 124 15:57:31 -1890.048094 0.0108 MDMin: 125 15:57:32 -1890.048097 0.0096 MDMin: 126 15:57:33 -1890.048100 0.0057 MDMin: 127 15:57:33 -1890.048104 0.0068 MDMin: 128 15:57:34 -1890.048109 0.0102 MDMin: 129 15:57:35 -1890.048112 0.0092 MDMin: 130 15:57:36 -1890.048115 0.0049 MDMin: 131 15:57:37 -1890.048119 0.0060 MDMin: 132 15:57:38 -1890.048123 0.0096 MDMin: 133 15:57:38 -1890.048126 0.0090 MDMin: 134 15:57:39 -1890.048128 0.0042 MDMin: 135 15:57:40 -1890.048132 0.0051 MDMin: 136 15:57:41 -1890.048136 0.0090 MDMin: 137 15:57:42 -1890.048139 0.0090 MDMin: 138 15:57:43 -1890.048141 0.0033 MDMin: 139 15:57:44 -1890.048144 0.0042 MDMin: 140 15:57:45 -1890.048148 0.0083 MDMin: 141 15:57:46 -1890.048151 0.0094 MDMin: 142 15:57:46 -1890.048153 0.0023 MDMin: 143 15:57:47 -1890.048156 0.0031 MDMin: 144 15:57:48 -1890.048160 0.0073 MDMin: 145 15:57:48 -1890.048163 0.0104 MDMin: 146 15:57:49 -1890.048164 0.0014 MDMin: 147 15:57:50 -1890.048167 0.0020 MDMin: 148 15:57:50 -1890.048172 0.0055 MDMin: 149 15:57:51 -1890.048175 0.0119 MDMin: 150 15:57:52 -1890.048176 0.0016 MDMin: 151 15:57:53 -1890.048179 0.0019 MDMin: 152 15:57:54 -1890.048183 0.0046 MDMin: 153 15:57:55 -1890.048186 0.0100 MDMin: 154 15:57:55 -1890.048187 0.0025 MDMin: 155 15:57:56 -1890.048189 0.0019 MDMin: 156 15:57:56 -1890.048192 0.0037 MDMin: 157 15:57:57 -1890.048195 0.0078 MDMin: 158 15:57:57 -1890.048196 0.0037 MDMin: 159 15:57:58 -1890.048197 0.0016 MDMin: 160 15:57:59 -1890.048200 0.0026 MDMin: 161 15:57:59 -1890.048203 0.0061 MDMin: 162 15:58:00 -1890.048205 0.0056 MDMin: 163 15:58:01 -1890.048206 0.0006 Optimization terminated successfully. Current function value: 1890.042866 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4955848203085225 Migration Energy: 1.005953985887345 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:58:03 -3003.911430 4.4864 MDMin: 1 15:58:04 -3004.965879 1.6323 MDMin: 2 15:58:04 -3005.196188 1.1452 MDMin: 3 15:58:05 -3005.294584 0.4897 MDMin: 4 15:58:06 -3005.323598 0.5520 MDMin: 5 15:58:07 -3005.341921 0.2616 MDMin: 6 15:58:07 -3005.350808 0.1657 MDMin: 7 15:58:08 -3005.355055 0.0815 MDMin: 8 15:58:09 -3005.359136 0.0892 MDMin: 9 15:58:09 -3005.361957 0.0591 MDMin: 10 15:58:10 -3005.364004 0.0871 MDMin: 11 15:58:11 -3005.365570 0.1141 MDMin: 12 15:58:12 -3005.366725 0.1162 MDMin: 13 15:58:13 -3005.367563 0.1227 MDMin: 14 15:58:13 -3005.368205 0.1152 MDMin: 15 15:58:14 -3005.368770 0.1203 MDMin: 16 15:58:15 -3005.369288 0.1235 MDMin: 17 15:58:16 -3005.369737 0.1036 MDMin: 18 15:58:17 -3005.370119 0.1120 MDMin: 19 15:58:18 -3005.370467 0.1083 MDMin: 20 15:58:18 -3005.370791 0.0922 MDMin: 21 15:58:19 -3005.371080 0.0815 MDMin: 22 15:58:20 -3005.371340 0.0741 MDMin: 23 15:58:21 -3005.371590 0.0664 MDMin: 24 15:58:22 -3005.371825 0.0810 MDMin: 25 15:58:23 -3005.372032 0.0885 MDMin: 26 15:58:23 -3005.372214 0.0828 MDMin: 27 15:58:24 -3005.372382 0.0765 MDMin: 28 15:58:25 -3005.372537 0.0783 MDMin: 29 15:58:25 -3005.372677 0.0708 MDMin: 30 15:58:26 -3005.372809 0.0642 MDMin: 31 15:58:27 -3005.372938 0.0600 MDMin: 32 15:58:28 -3005.373060 0.0581 MDMin: 33 15:58:29 -3005.373171 0.0517 MDMin: 34 15:58:29 -3005.373275 0.0480 MDMin: 35 15:58:30 -3005.373378 0.0499 MDMin: 36 15:58:31 -3005.373475 0.0496 MDMin: 37 15:58:32 -3005.373563 0.0474 MDMin: 38 15:58:33 -3005.373647 0.0437 MDMin: 39 15:58:34 -3005.373729 0.0454 MDMin: 40 15:58:34 -3005.373807 0.0454 MDMin: 41 15:58:35 -3005.373877 0.0430 MDMin: 42 15:58:36 -3005.373944 0.0396 MDMin: 43 15:58:36 -3005.374011 0.0412 MDMin: 44 15:58:37 -3005.374074 0.0409 MDMin: 45 15:58:38 -3005.374130 0.0375 MDMin: 46 15:58:39 -3005.374184 0.0329 MDMin: 47 15:58:40 -3005.374237 0.0316 MDMin: 48 15:58:41 -3005.374287 0.0382 MDMin: 49 15:58:41 -3005.374330 0.0408 MDMin: 50 15:58:42 -3005.374371 0.0406 MDMin: 51 15:58:43 -3005.374412 0.0432 MDMin: 52 15:58:44 -3005.374450 0.0432 MDMin: 53 15:58:44 -3005.374486 0.0389 MDMin: 54 15:58:45 -3005.374520 0.0354 MDMin: 55 15:58:46 -3005.374555 0.0361 MDMin: 56 15:58:47 -3005.374588 0.0356 MDMin: 57 15:58:48 -3005.374618 0.0321 MDMin: 58 15:58:48 -3005.374647 0.0305 MDMin: 59 15:58:49 -3005.374678 0.0316 MDMin: 60 15:58:50 -3005.374707 0.0323 MDMin: 61 15:58:50 -3005.374733 0.0288 MDMin: 62 15:58:51 -3005.374759 0.0274 MDMin: 63 15:58:52 -3005.374785 0.0286 MDMin: 64 15:58:53 -3005.374811 0.0293 MDMin: 65 15:58:53 -3005.374834 0.0259 MDMin: 66 15:58:54 -3005.374856 0.0247 MDMin: 67 15:58:55 -3005.374880 0.0259 MDMin: 68 15:58:55 -3005.374902 0.0266 MDMin: 69 15:58:56 -3005.374922 0.0234 MDMin: 70 15:58:57 -3005.374942 0.0223 MDMin: 71 15:58:58 -3005.374963 0.0235 MDMin: 72 15:58:58 -3005.374983 0.0242 MDMin: 73 15:58:59 -3005.375001 0.0212 MDMin: 74 15:58:59 -3005.375019 0.0201 MDMin: 75 15:59:00 -3005.375037 0.0213 MDMin: 76 15:59:01 -3005.375055 0.0220 MDMin: 77 15:59:02 -3005.375071 0.0192 MDMin: 78 15:59:02 -3005.375086 0.0181 MDMin: 79 15:59:02 -3005.375103 0.0192 MDMin: 80 15:59:03 -3005.375119 0.0199 MDMin: 81 15:59:04 -3005.375133 0.0172 MDMin: 82 15:59:05 -3005.375147 0.0160 MDMin: 83 15:59:06 -3005.375162 0.0171 MDMin: 84 15:59:06 -3005.375176 0.0177 MDMin: 85 15:59:07 -3005.375189 0.0151 MDMin: 86 15:59:08 -3005.375202 0.0139 MDMin: 87 15:59:08 -3005.375216 0.0147 MDMin: 88 15:59:09 -3005.375228 0.0151 MDMin: 89 15:59:10 -3005.375240 0.0126 MDMin: 90 15:59:11 -3005.375251 0.0115 MDMin: 91 15:59:11 -3005.375264 0.0129 MDMin: 92 15:59:12 -3005.375275 0.0144 MDMin: 93 15:59:13 -3005.375286 0.0130 MDMin: 94 15:59:14 -3005.375296 0.0125 MDMin: 95 15:59:14 -3005.375307 0.0142 MDMin: 96 15:59:15 -3005.375318 0.0158 MDMin: 97 15:59:16 -3005.375327 0.0141 MDMin: 98 15:59:17 -3005.375336 0.0132 MDMin: 99 15:59:18 -3005.375346 0.0146 MDMin: 100 15:59:19 -3005.375356 0.0157 MDMin: 101 15:59:20 -3005.375364 0.0131 MDMin: 102 15:59:20 -3005.375372 0.0114 MDMin: 103 15:59:21 -3005.375381 0.0119 MDMin: 104 15:59:21 -3005.375389 0.0138 MDMin: 105 15:59:22 -3005.375396 0.0125 MDMin: 106 15:59:22 -3005.375403 0.0119 MDMin: 107 15:59:23 -3005.375411 0.0134 MDMin: 108 15:59:23 -3005.375419 0.0147 MDMin: 109 15:59:24 -3005.375425 0.0127 MDMin: 110 15:59:25 -3005.375432 0.0116 MDMin: 111 15:59:25 -3005.375439 0.0129 MDMin: 112 15:59:26 -3005.375446 0.0140 MDMin: 113 15:59:26 -3005.375452 0.0122 MDMin: 114 15:59:27 -3005.375458 0.0110 MDMin: 115 15:59:28 -3005.375465 0.0126 MDMin: 116 15:59:29 -3005.375471 0.0137 MDMin: 117 15:59:29 -3005.375477 0.0118 MDMin: 118 15:59:30 -3005.375482 0.0105 MDMin: 119 15:59:31 -3005.375489 0.0121 MDMin: 120 15:59:32 -3005.375494 0.0132 MDMin: 121 15:59:32 -3005.375500 0.0112 MDMin: 122 15:59:33 -3005.375505 0.0100 MDMin: 123 15:59:34 -3005.375510 0.0115 MDMin: 124 15:59:34 -3005.375516 0.0126 MDMin: 125 15:59:35 -3005.375521 0.0106 MDMin: 126 15:59:36 -3005.375525 0.0094 MDMin: 127 15:59:36 -3005.375531 0.0109 MDMin: 128 15:59:37 -3005.375536 0.0120 MDMin: 129 15:59:38 -3005.375540 0.0100 MDMin: 130 15:59:39 -3005.375544 0.0088 MDMin: 131 15:59:39 -3005.375549 0.0102 MDMin: 132 15:59:40 -3005.375554 0.0114 MDMin: 133 15:59:41 -3005.375558 0.0095 MDMin: 134 15:59:42 -3005.375562 0.0082 MDMin: 135 15:59:43 -3005.375566 0.0096 MDMin: 136 15:59:43 -3005.375571 0.0108 MDMin: 137 15:59:44 -3005.375574 0.0090 MDMin: 138 15:59:45 -3005.375578 0.0077 MDMin: 139 15:59:45 -3005.375582 0.0091 MDMin: 140 15:59:46 -3005.375586 0.0103 MDMin: 141 15:59:46 -3005.375590 0.0085 MDMin: 142 15:59:47 -3005.375593 0.0072 MDMin: 143 15:59:48 -3005.375597 0.0085 MDMin: 144 15:59:48 -3005.375601 0.0098 MDMin: 145 15:59:49 -3005.375604 0.0081 MDMin: 146 15:59:50 -3005.375607 0.0068 MDMin: 147 15:59:50 -3005.375611 0.0080 MDMin: 148 15:59:51 -3005.375614 0.0093 MDMin: 149 15:59:52 -3005.375617 0.0077 MDMin: 150 15:59:52 -3005.375620 0.0063 MDMin: 151 15:59:53 -3005.375623 0.0075 MDMin: 152 15:59:54 -3005.375627 0.0088 MDMin: 153 15:59:55 -3005.375629 0.0073 MDMin: 154 15:59:55 -3005.375632 0.0059 MDMin: 155 15:59:56 -3005.375635 0.0070 MDMin: 156 15:59:56 -3005.375638 0.0084 MDMin: 157 15:59:57 -3005.375641 0.0069 MDMin: 158 15:59:58 -3005.375643 0.0055 MDMin: 159 15:59:59 -3005.375646 0.0065 MDMin: 160 16:00:00 -3005.375649 0.0080 MDMin: 161 16:00:00 -3005.375651 0.0066 MDMin: 162 16:00:01 -3005.375654 0.0051 MDMin: 163 16:00:02 -3005.375656 0.0061 MDMin: 164 16:00:02 -3005.375659 0.0076 MDMin: 165 16:00:03 -3005.375661 0.0063 MDMin: 166 16:00:04 -3005.375663 0.0048 MDMin: 167 16:00:05 -3005.375666 0.0056 MDMin: 168 16:00:05 -3005.375669 0.0072 MDMin: 169 16:00:06 -3005.375671 0.0061 MDMin: 170 16:00:07 -3005.375673 0.0044 MDMin: 171 16:00:07 -3005.375675 0.0052 MDMin: 172 16:00:08 -3005.375677 0.0068 MDMin: 173 16:00:08 -3005.375679 0.0059 MDMin: 174 16:00:09 -3005.375681 0.0041 MDMin: 175 16:00:10 -3005.375683 0.0048 MDMin: 176 16:00:10 -3005.375686 0.0065 MDMin: 177 16:00:11 -3005.375687 0.0057 MDMin: 178 16:00:12 -3005.375689 0.0038 MDMin: 179 16:00:12 -3005.375691 0.0044 MDMin: 180 16:00:13 -3005.375693 0.0062 MDMin: 181 16:00:14 -3005.375695 0.0055 MDMin: 182 16:00:15 -3005.375697 0.0034 MDMin: 183 16:00:16 -3005.375699 0.0040 MDMin: 184 16:00:17 -3005.375701 0.0059 MDMin: 185 16:00:17 -3005.375702 0.0054 MDMin: 186 16:00:18 -3005.375704 0.0031 MDMin: 187 16:00:19 -3005.375706 0.0037 MDMin: 188 16:00:19 -3005.375708 0.0056 MDMin: 189 16:00:20 -3005.375709 0.0053 MDMin: 190 16:00:21 -3005.375710 0.0028 MDMin: 191 16:00:21 -3005.375712 0.0033 MDMin: 192 16:00:23 -3005.375714 0.0053 MDMin: 193 16:00:24 -3005.375716 0.0053 MDMin: 194 16:00:24 -3005.375717 0.0025 MDMin: 195 16:00:25 -3005.375718 0.0029 MDMin: 196 16:00:26 -3005.375720 0.0050 MDMin: 197 16:00:27 -3005.375722 0.0054 MDMin: 198 16:00:27 -3005.375723 0.0021 MDMin: 199 16:00:28 -3005.375724 0.0025 MDMin: 200 16:00:28 -3005.375726 0.0047 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3005.370348 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4952987249689613 Migration Energy: 1.0065501953690728 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.0042489507411574, 1.49602039526917] [6, 1.005953985887345, 1.4955848203085225] [7, 1.0065501953690728, 1.4952987249689613] [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: [1.0042489507411574, 1.005953985887345] Fitting Results: (array([ 1.00829607, -0.50588955]), 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: [1.005953985887345, 1.0065501953690728] Fitting Results: (array([ 1.00756422, -0.34781077]), 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: [1.0042489507411574, 1.005953985887345, 1.0065501953690728] Fitting Results: (array([ 1.00796798, -0.46000497]), array([2.07741792e-08]), 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: [1.49602039526917, 1.4955848203085225] Fitting Results: (array([1.4949865 , 0.12923653]), 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: [1.4955848203085225, 1.4952987249689613] Fitting Results: (array([1.49481214, 0.16689946]), 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: [1.49602039526917, 1.4955848203085225, 1.4952987249689613] Fitting Results: (array([1.49490834, 0.14016872]), array([1.17924771e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.007564220944295, 0.0004037613188907496] Vacancy Formation Energy: [1.494812137619787, 9.619783393954862e-05] 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" 1.007564220944295 "source-unit" "eV" "source-std-uncert-value" 0.0004037613188907496 } "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" 2.518662080051557 "source-unit" "angstrom" } "host-b" { "source-value" 2.518662080051557 "source-unit" "angstrom" } "host-c" { "source-value" 4.055699961924148 "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" [ "Co" ] } } { "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" 1.494812137619787 "source-unit" "eV" "source-std-uncert-value" 9.619783393954862e-05 } "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" 2.518662080051557 "source-unit" "angstrom" } "host-b" { "source-value" 2.518662080051557 "source-unit" "angstrom" } "host-c" { "source-value" 4.055699961924148 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.782108604961811 "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" 2.518662080051557 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.518662080051557 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.055699961924148 "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" [ "Co" ] } } ]