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_PunYamakovMishin_2013_AlCo__MO_678952612413_000 hcp [2.51867607513841, 4.055738866954617] 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 15:54:09 -1089.417874 4.4715 MDMin: 1 15:54:10 -1090.467041 1.6355 MDMin: 2 15:54:11 -1090.697833 1.1402 MDMin: 3 15:54:12 -1090.796208 0.4875 MDMin: 4 15:54:13 -1090.824671 0.5507 MDMin: 5 15:54:14 -1090.843013 0.2616 MDMin: 6 15:54:15 -1090.852246 0.1641 MDMin: 7 15:54:16 -1090.856772 0.0755 MDMin: 8 15:54:17 -1090.861065 0.0835 MDMin: 9 15:54:18 -1090.864071 0.0664 MDMin: 10 15:54:19 -1090.866120 0.0906 MDMin: 11 15:54:20 -1090.867658 0.0941 MDMin: 12 15:54:21 -1090.868793 0.1198 MDMin: 13 15:54:22 -1090.869670 0.1490 MDMin: 14 15:54:23 -1090.870207 0.0916 MDMin: 15 15:54:24 -1090.870677 0.0915 MDMin: 16 15:54:25 -1090.871189 0.1237 MDMin: 17 15:54:25 -1090.871621 0.1403 MDMin: 18 15:54:26 -1090.871924 0.0944 MDMin: 19 15:54:27 -1090.872214 0.0963 MDMin: 20 15:54:28 -1090.872522 0.1128 MDMin: 21 15:54:28 -1090.872777 0.1092 MDMin: 22 15:54:29 -1090.872973 0.0699 MDMin: 23 15:54:30 -1090.873181 0.0628 MDMin: 24 15:54:31 -1090.873407 0.0793 MDMin: 25 15:54:32 -1090.873595 0.0758 MDMin: 26 15:54:33 -1090.873742 0.0484 MDMin: 27 15:54:33 -1090.873900 0.0468 MDMin: 28 15:54:35 -1090.874071 0.0683 MDMin: 29 15:54:35 -1090.874207 0.0780 MDMin: 30 15:54:36 -1090.874308 0.0614 MDMin: 31 15:54:37 -1090.874415 0.0619 MDMin: 32 15:54:38 -1090.874528 0.0758 MDMin: 33 15:54:38 -1090.874619 0.0664 MDMin: 34 15:54:39 -1090.874695 0.0436 MDMin: 35 15:54:40 -1090.874783 0.0427 MDMin: 36 15:54:40 -1090.874875 0.0532 MDMin: 37 15:54:42 -1090.874949 0.0502 MDMin: 38 15:54:43 -1090.875010 0.0329 MDMin: 39 15:54:43 -1090.875082 0.0354 MDMin: 40 15:54:44 -1090.875159 0.0449 MDMin: 41 15:54:45 -1090.875218 0.0410 MDMin: 42 15:54:46 -1090.875267 0.0247 MDMin: 43 15:54:46 -1090.875327 0.0277 MDMin: 44 15:54:48 -1090.875391 0.0376 MDMin: 45 15:54:48 -1090.875439 0.0355 MDMin: 46 15:54:49 -1090.875478 0.0207 MDMin: 47 15:54:50 -1090.875527 0.0234 MDMin: 48 15:54:51 -1090.875581 0.0328 MDMin: 49 15:54:52 -1090.875620 0.0300 MDMin: 50 15:54:53 -1090.875650 0.0200 MDMin: 51 15:54:54 -1090.875689 0.0260 MDMin: 52 15:54:55 -1090.875730 0.0463 MDMin: 53 15:54:55 -1090.875758 0.0458 MDMin: 54 15:54:56 -1090.875779 0.0234 MDMin: 55 15:54:57 -1090.875809 0.0276 MDMin: 56 15:54:59 -1090.875842 0.0428 MDMin: 57 15:54:59 -1090.875865 0.0366 MDMin: 58 15:55:00 -1090.875882 0.0157 MDMin: 59 15:55:01 -1090.875907 0.0195 MDMin: 60 15:55:02 -1090.875937 0.0345 MDMin: 61 15:55:03 -1090.875957 0.0312 MDMin: 62 15:55:04 -1090.875970 0.0113 MDMin: 63 15:55:05 -1090.875992 0.0144 MDMin: 64 15:55:05 -1090.876020 0.0303 MDMin: 65 15:55:06 -1090.876037 0.0315 MDMin: 66 15:55:07 -1090.876047 0.0062 MDMin: 67 15:55:08 -1090.876066 0.0084 MDMin: 68 15:55:09 -1090.876093 0.0227 MDMin: 69 15:55:09 -1090.876111 0.0370 MDMin: 70 15:55:10 -1090.876118 0.0017 MDMin: 71 15:55:11 -1090.876135 0.0022 MDMin: 72 15:55:12 -1090.876161 0.0072 MDMin: 73 15:55:12 -1090.876189 0.0282 MDMin: 74 15:55:13 -1090.876197 0.0188 MDMin: 75 15:55:14 -1090.876201 0.0034 MDMin: 76 15:55:14 -1090.876215 0.0056 MDMin: 77 15:55:15 -1090.876232 0.0159 MDMin: 78 15:55:16 -1090.876241 0.0200 MDMin: 79 15:55:16 -1090.876245 0.0021 MDMin: 80 15:55:17 -1090.876256 0.0041 MDMin: 81 15:55:18 -1090.876272 0.0126 MDMin: 82 15:55:19 -1090.876282 0.0253 MDMin: 83 15:55:20 -1090.876285 0.0023 MDMin: 84 15:55:20 -1090.876294 0.0042 MDMin: 85 15:55:21 -1090.876307 0.0138 MDMin: 86 15:55:22 -1090.876314 0.0205 MDMin: 87 15:55:22 -1090.876316 0.0031 MDMin: 88 15:55:23 -1090.876324 0.0064 MDMin: 89 15:55:24 -1090.876333 0.0153 MDMin: 90 15:55:25 -1090.876336 0.0093 MDMin: 91 15:55:26 -1090.876339 0.0010 MDMin: 92 15:55:27 -1090.876345 0.0017 MDMin: 93 15:55:28 -1090.876354 0.0050 MDMin: 94 15:55:29 -1090.876364 0.0170 MDMin: 95 15:55:29 -1090.876366 0.0039 MDMin: 96 15:55:30 -1090.876368 0.0010 Optimization terminated successfully. Current function value: 1090.871133 Iterations: 15 Function evaluations: 30 Formation Energy: 1.496071365055741 Migration Energy: 1.0040815369891334 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:55:33 -1888.584419 4.4798 MDMin: 1 15:55:34 -1889.636541 1.6326 MDMin: 2 15:55:34 -1889.867403 1.1407 MDMin: 3 15:55:35 -1889.965572 0.4880 MDMin: 4 15:55:36 -1889.994585 0.5493 MDMin: 5 15:55:37 -1890.012713 0.2608 MDMin: 6 15:55:38 -1890.021563 0.1637 MDMin: 7 15:55:39 -1890.025776 0.0800 MDMin: 8 15:55:40 -1890.029894 0.0878 MDMin: 9 15:55:41 -1890.032783 0.0594 MDMin: 10 15:55:41 -1890.034873 0.0889 MDMin: 11 15:55:42 -1890.036471 0.1124 MDMin: 12 15:55:43 -1890.037642 0.1159 MDMin: 13 15:55:44 -1890.038502 0.1273 MDMin: 14 15:55:45 -1890.039143 0.1176 MDMin: 15 15:55:46 -1890.039694 0.1173 MDMin: 16 15:55:47 -1890.040208 0.1203 MDMin: 17 15:55:47 -1890.040654 0.1057 MDMin: 18 15:55:49 -1890.041022 0.1111 MDMin: 19 15:55:50 -1890.041353 0.1025 MDMin: 20 15:55:51 -1890.041667 0.0874 MDMin: 21 15:55:52 -1890.041946 0.0807 MDMin: 22 15:55:53 -1890.042190 0.0708 MDMin: 23 15:55:53 -1890.042422 0.0681 MDMin: 24 15:55:54 -1890.042645 0.0832 MDMin: 25 15:55:55 -1890.042839 0.0909 MDMin: 26 15:55:56 -1890.043005 0.0796 MDMin: 27 15:55:57 -1890.043158 0.0727 MDMin: 28 15:55:58 -1890.043304 0.0754 MDMin: 29 15:55:59 -1890.043436 0.0689 MDMin: 30 15:56:00 -1890.043557 0.0607 MDMin: 31 15:56:01 -1890.043676 0.0553 MDMin: 32 15:56:01 -1890.043791 0.0553 MDMin: 33 15:56:02 -1890.043895 0.0508 MDMin: 34 15:56:03 -1890.043991 0.0454 MDMin: 35 15:56:04 -1890.044086 0.0461 MDMin: 36 15:56:05 -1890.044178 0.0473 MDMin: 37 15:56:06 -1890.044262 0.0465 MDMin: 38 15:56:06 -1890.044338 0.0411 MDMin: 39 15:56:07 -1890.044414 0.0418 MDMin: 40 15:56:08 -1890.044489 0.0433 MDMin: 41 15:56:09 -1890.044556 0.0424 MDMin: 42 15:56:10 -1890.044618 0.0373 MDMin: 43 15:56:11 -1890.044681 0.0381 MDMin: 44 15:56:12 -1890.044742 0.0398 MDMin: 45 15:56:12 -1890.044797 0.0385 MDMin: 46 15:56:13 -1890.044847 0.0330 MDMin: 47 15:56:14 -1890.044898 0.0326 MDMin: 48 15:56:15 -1890.044948 0.0321 MDMin: 49 15:56:16 -1890.044992 0.0333 MDMin: 50 15:56:17 -1890.045032 0.0347 MDMin: 51 15:56:19 -1890.045072 0.0388 MDMin: 52 15:56:19 -1890.045110 0.0427 MDMin: 53 15:56:20 -1890.045144 0.0405 MDMin: 54 15:56:21 -1890.045176 0.0349 MDMin: 55 15:56:22 -1890.045209 0.0350 MDMin: 56 15:56:23 -1890.045242 0.0362 MDMin: 57 15:56:24 -1890.045271 0.0329 MDMin: 58 15:56:25 -1890.045299 0.0294 MDMin: 59 15:56:25 -1890.045328 0.0298 MDMin: 60 15:56:26 -1890.045356 0.0325 MDMin: 61 15:56:27 -1890.045382 0.0296 MDMin: 62 15:56:28 -1890.045406 0.0261 MDMin: 63 15:56:29 -1890.045431 0.0265 MDMin: 64 15:56:30 -1890.045456 0.0291 MDMin: 65 15:56:31 -1890.045478 0.0263 MDMin: 66 15:56:32 -1890.045499 0.0230 MDMin: 67 15:56:33 -1890.045521 0.0235 MDMin: 68 15:56:34 -1890.045543 0.0260 MDMin: 69 15:56:35 -1890.045562 0.0234 MDMin: 70 15:56:36 -1890.045580 0.0202 MDMin: 71 15:56:37 -1890.045599 0.0208 MDMin: 72 15:56:37 -1890.045619 0.0231 MDMin: 73 15:56:38 -1890.045635 0.0206 MDMin: 74 15:56:39 -1890.045651 0.0176 MDMin: 75 15:56:40 -1890.045668 0.0181 MDMin: 76 15:56:41 -1890.045685 0.0202 MDMin: 77 15:56:42 -1890.045700 0.0178 MDMin: 78 15:56:43 -1890.045714 0.0149 MDMin: 79 15:56:43 -1890.045729 0.0152 MDMin: 80 15:56:44 -1890.045744 0.0170 MDMin: 81 15:56:45 -1890.045757 0.0147 MDMin: 82 15:56:45 -1890.045769 0.0118 MDMin: 83 15:56:46 -1890.045782 0.0126 MDMin: 84 15:56:47 -1890.045795 0.0153 MDMin: 85 15:56:48 -1890.045807 0.0143 MDMin: 86 15:56:49 -1890.045817 0.0124 MDMin: 87 15:56:49 -1890.045829 0.0136 MDMin: 88 15:56:51 -1890.045841 0.0167 MDMin: 89 15:56:52 -1890.045851 0.0155 MDMin: 90 15:56:53 -1890.045860 0.0128 MDMin: 91 15:56:54 -1890.045870 0.0136 MDMin: 92 15:56:54 -1890.045881 0.0161 MDMin: 93 15:56:54 -1890.045889 0.0139 MDMin: 94 15:56:55 -1890.045897 0.0104 MDMin: 95 15:56:56 -1890.045906 0.0118 MDMin: 96 15:56:58 -1890.045914 0.0151 MDMin: 97 15:56:59 -1890.045922 0.0140 MDMin: 98 15:57:00 -1890.045928 0.0114 MDMin: 99 15:57:01 -1890.045936 0.0126 MDMin: 100 15:57:01 -1890.045944 0.0155 MDMin: 101 15:57:02 -1890.045951 0.0136 MDMin: 102 15:57:03 -1890.045957 0.0106 MDMin: 103 15:57:04 -1890.045964 0.0117 MDMin: 104 15:57:05 -1890.045971 0.0144 MDMin: 105 15:57:05 -1890.045977 0.0128 MDMin: 106 15:57:06 -1890.045982 0.0096 MDMin: 107 15:57:07 -1890.045988 0.0110 MDMin: 108 15:57:08 -1890.045995 0.0138 MDMin: 109 15:57:09 -1890.046000 0.0121 MDMin: 110 15:57:10 -1890.046005 0.0089 MDMin: 111 15:57:11 -1890.046011 0.0102 MDMin: 112 15:57:12 -1890.046017 0.0131 MDMin: 113 15:57:13 -1890.046022 0.0114 MDMin: 114 15:57:14 -1890.046026 0.0081 MDMin: 115 15:57:15 -1890.046031 0.0094 MDMin: 116 15:57:15 -1890.046037 0.0123 MDMin: 117 15:57:16 -1890.046041 0.0108 MDMin: 118 15:57:16 -1890.046045 0.0073 MDMin: 119 15:57:17 -1890.046050 0.0085 MDMin: 120 15:57:17 -1890.046055 0.0116 MDMin: 121 15:57:18 -1890.046059 0.0102 MDMin: 122 15:57:19 -1890.046062 0.0065 MDMin: 123 15:57:19 -1890.046067 0.0077 MDMin: 124 15:57:20 -1890.046072 0.0109 MDMin: 125 15:57:21 -1890.046075 0.0097 MDMin: 126 15:57:22 -1890.046078 0.0057 MDMin: 127 15:57:22 -1890.046082 0.0068 MDMin: 128 15:57:23 -1890.046087 0.0103 MDMin: 129 15:57:24 -1890.046090 0.0093 MDMin: 130 15:57:25 -1890.046093 0.0050 MDMin: 131 15:57:27 -1890.046097 0.0060 MDMin: 132 15:57:28 -1890.046101 0.0096 MDMin: 133 15:57:28 -1890.046104 0.0091 MDMin: 134 15:57:29 -1890.046106 0.0042 MDMin: 135 15:57:30 -1890.046110 0.0052 MDMin: 136 15:57:31 -1890.046114 0.0090 MDMin: 137 15:57:32 -1890.046117 0.0091 MDMin: 138 15:57:32 -1890.046119 0.0033 MDMin: 139 15:57:33 -1890.046122 0.0042 MDMin: 140 15:57:33 -1890.046126 0.0083 MDMin: 141 15:57:35 -1890.046129 0.0094 MDMin: 142 15:57:35 -1890.046131 0.0024 MDMin: 143 15:57:36 -1890.046134 0.0032 MDMin: 144 15:57:37 -1890.046138 0.0073 MDMin: 145 15:57:38 -1890.046141 0.0104 MDMin: 146 15:57:39 -1890.046142 0.0014 MDMin: 147 15:57:40 -1890.046145 0.0021 MDMin: 148 15:57:41 -1890.046150 0.0055 MDMin: 149 15:57:42 -1890.046153 0.0119 MDMin: 150 15:57:43 -1890.046155 0.0016 MDMin: 151 15:57:44 -1890.046157 0.0019 MDMin: 152 15:57:44 -1890.046161 0.0046 MDMin: 153 15:57:45 -1890.046164 0.0102 MDMin: 154 15:57:46 -1890.046165 0.0024 MDMin: 155 15:57:48 -1890.046167 0.0019 MDMin: 156 15:57:49 -1890.046170 0.0038 MDMin: 157 15:57:49 -1890.046173 0.0079 MDMin: 158 15:57:50 -1890.046174 0.0036 MDMin: 159 15:57:51 -1890.046176 0.0016 MDMin: 160 15:57:51 -1890.046178 0.0027 MDMin: 161 15:57:52 -1890.046181 0.0062 MDMin: 162 15:57:52 -1890.046183 0.0055 MDMin: 163 15:57:53 -1890.046184 0.0007 Optimization terminated successfully. Current function value: 1890.040844 Iterations: 16 Function evaluations: 32 Formation Energy: 1.4956353426330224 Migration Energy: 1.0057866088366154 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:57:57 -3003.908124 4.4861 MDMin: 1 15:57:58 -3004.962496 1.6325 MDMin: 2 15:57:58 -3005.192836 1.1451 MDMin: 3 15:57:59 -3005.291252 0.4896 MDMin: 4 15:58:00 -3005.320278 0.5519 MDMin: 5 15:58:01 -3005.338605 0.2616 MDMin: 6 15:58:02 -3005.347498 0.1656 MDMin: 7 15:58:03 -3005.351745 0.0815 MDMin: 8 15:58:04 -3005.355829 0.0892 MDMin: 9 15:58:05 -3005.358653 0.0592 MDMin: 10 15:58:06 -3005.360702 0.0872 MDMin: 11 15:58:06 -3005.362269 0.1140 MDMin: 12 15:58:07 -3005.363425 0.1164 MDMin: 13 15:58:08 -3005.364265 0.1233 MDMin: 14 15:58:09 -3005.364908 0.1153 MDMin: 15 15:58:10 -3005.365473 0.1200 MDMin: 16 15:58:10 -3005.365992 0.1230 MDMin: 17 15:58:11 -3005.366442 0.1037 MDMin: 18 15:58:13 -3005.366824 0.1117 MDMin: 19 15:58:13 -3005.367173 0.1076 MDMin: 20 15:58:15 -3005.367498 0.0913 MDMin: 21 15:58:15 -3005.367787 0.0811 MDMin: 22 15:58:16 -3005.368048 0.0733 MDMin: 23 15:58:17 -3005.368297 0.0688 MDMin: 24 15:58:18 -3005.368532 0.0835 MDMin: 25 15:58:18 -3005.368739 0.0905 MDMin: 26 15:58:19 -3005.368920 0.0830 MDMin: 27 15:58:19 -3005.369088 0.0765 MDMin: 28 15:58:21 -3005.369243 0.0781 MDMin: 29 15:58:22 -3005.369384 0.0704 MDMin: 30 15:58:22 -3005.369516 0.0638 MDMin: 31 15:58:23 -3005.369644 0.0594 MDMin: 32 15:58:24 -3005.369767 0.0576 MDMin: 33 15:58:24 -3005.369878 0.0515 MDMin: 34 15:58:25 -3005.369983 0.0477 MDMin: 35 15:58:25 -3005.370086 0.0493 MDMin: 36 15:58:27 -3005.370183 0.0490 MDMin: 37 15:58:28 -3005.370272 0.0470 MDMin: 38 15:58:28 -3005.370356 0.0432 MDMin: 39 15:58:29 -3005.370438 0.0447 MDMin: 40 15:58:30 -3005.370516 0.0447 MDMin: 41 15:58:31 -3005.370586 0.0426 MDMin: 42 15:58:32 -3005.370653 0.0393 MDMin: 43 15:58:33 -3005.370720 0.0409 MDMin: 44 15:58:34 -3005.370783 0.0410 MDMin: 45 15:58:35 -3005.370840 0.0385 MDMin: 46 15:58:36 -3005.370894 0.0348 MDMin: 47 15:58:36 -3005.370948 0.0352 MDMin: 48 15:58:37 -3005.370999 0.0333 MDMin: 49 15:58:38 -3005.371044 0.0321 MDMin: 50 15:58:39 -3005.371087 0.0352 MDMin: 51 15:58:39 -3005.371129 0.0403 MDMin: 52 15:58:40 -3005.371168 0.0424 MDMin: 53 15:58:41 -3005.371203 0.0395 MDMin: 54 15:58:41 -3005.371237 0.0363 MDMin: 55 15:58:42 -3005.371272 0.0371 MDMin: 56 15:58:43 -3005.371305 0.0364 MDMin: 57 15:58:44 -3005.371335 0.0325 MDMin: 58 15:58:45 -3005.371364 0.0309 MDMin: 59 15:58:46 -3005.371395 0.0319 MDMin: 60 15:58:47 -3005.371423 0.0327 MDMin: 61 15:58:48 -3005.371449 0.0293 MDMin: 62 15:58:49 -3005.371475 0.0277 MDMin: 63 15:58:51 -3005.371502 0.0288 MDMin: 64 15:58:52 -3005.371527 0.0295 MDMin: 65 15:58:53 -3005.371550 0.0263 MDMin: 66 15:58:53 -3005.371573 0.0248 MDMin: 67 15:58:54 -3005.371596 0.0259 MDMin: 68 15:58:55 -3005.371618 0.0267 MDMin: 69 15:58:56 -3005.371639 0.0236 MDMin: 70 15:58:58 -3005.371659 0.0222 MDMin: 71 15:58:59 -3005.371679 0.0233 MDMin: 72 15:59:00 -3005.371699 0.0241 MDMin: 73 15:59:01 -3005.371717 0.0211 MDMin: 74 15:59:02 -3005.371735 0.0198 MDMin: 75 15:59:03 -3005.371754 0.0208 MDMin: 76 15:59:04 -3005.371771 0.0216 MDMin: 77 15:59:06 -3005.371787 0.0188 MDMin: 78 15:59:07 -3005.371803 0.0174 MDMin: 79 15:59:08 -3005.371820 0.0183 MDMin: 80 15:59:08 -3005.371836 0.0189 MDMin: 81 15:59:09 -3005.371850 0.0162 MDMin: 82 15:59:10 -3005.371864 0.0148 MDMin: 83 15:59:11 -3005.371879 0.0154 MDMin: 84 15:59:12 -3005.371894 0.0157 MDMin: 85 15:59:13 -3005.371906 0.0130 MDMin: 86 15:59:14 -3005.371919 0.0127 MDMin: 87 15:59:15 -3005.371933 0.0142 MDMin: 88 15:59:16 -3005.371946 0.0159 MDMin: 89 15:59:17 -3005.371957 0.0145 MDMin: 90 15:59:18 -3005.371969 0.0140 MDMin: 91 15:59:19 -3005.371981 0.0156 MDMin: 92 15:59:20 -3005.371993 0.0172 MDMin: 93 15:59:21 -3005.372003 0.0152 MDMin: 94 15:59:22 -3005.372013 0.0137 MDMin: 95 15:59:23 -3005.372024 0.0143 MDMin: 96 15:59:23 -3005.372034 0.0145 MDMin: 97 15:59:24 -3005.372043 0.0139 MDMin: 98 15:59:25 -3005.372051 0.0136 MDMin: 99 15:59:26 -3005.372061 0.0154 MDMin: 100 15:59:26 -3005.372070 0.0169 MDMin: 101 15:59:27 -3005.372078 0.0149 MDMin: 102 15:59:28 -3005.372086 0.0137 MDMin: 103 15:59:29 -3005.372094 0.0151 MDMin: 104 15:59:30 -3005.372102 0.0161 MDMin: 105 15:59:31 -3005.372110 0.0139 MDMin: 106 15:59:32 -3005.372117 0.0127 MDMin: 107 15:59:33 -3005.372125 0.0142 MDMin: 108 15:59:34 -3005.372133 0.0152 MDMin: 109 15:59:34 -3005.372139 0.0133 MDMin: 110 15:59:35 -3005.372146 0.0121 MDMin: 111 15:59:36 -3005.372153 0.0136 MDMin: 112 15:59:37 -3005.372160 0.0147 MDMin: 113 15:59:38 -3005.372166 0.0127 MDMin: 114 15:59:39 -3005.372172 0.0114 MDMin: 115 15:59:40 -3005.372179 0.0130 MDMin: 116 15:59:41 -3005.372186 0.0140 MDMin: 117 15:59:41 -3005.372191 0.0120 MDMin: 118 15:59:43 -3005.372197 0.0108 MDMin: 119 15:59:44 -3005.372203 0.0123 MDMin: 120 15:59:45 -3005.372209 0.0133 MDMin: 121 15:59:46 -3005.372214 0.0114 MDMin: 122 15:59:47 -3005.372220 0.0101 MDMin: 123 15:59:47 -3005.372225 0.0116 MDMin: 124 15:59:48 -3005.372231 0.0127 MDMin: 125 15:59:49 -3005.372236 0.0108 MDMin: 126 15:59:50 -3005.372240 0.0095 MDMin: 127 15:59:51 -3005.372246 0.0109 MDMin: 128 15:59:51 -3005.372251 0.0120 MDMin: 129 15:59:52 -3005.372255 0.0102 MDMin: 130 15:59:53 -3005.372259 0.0089 MDMin: 131 15:59:54 -3005.372264 0.0103 MDMin: 132 15:59:55 -3005.372269 0.0114 MDMin: 133 15:59:56 -3005.372273 0.0096 MDMin: 134 15:59:57 -3005.372277 0.0083 MDMin: 135 15:59:57 -3005.372282 0.0096 MDMin: 136 15:59:58 -3005.372286 0.0108 MDMin: 137 15:59:59 -3005.372290 0.0091 MDMin: 138 15:59:59 -3005.372293 0.0078 MDMin: 139 16:00:00 -3005.372298 0.0091 MDMin: 140 16:00:01 -3005.372302 0.0103 MDMin: 141 16:00:02 -3005.372305 0.0086 MDMin: 142 16:00:03 -3005.372309 0.0073 MDMin: 143 16:00:04 -3005.372313 0.0085 MDMin: 144 16:00:04 -3005.372316 0.0098 MDMin: 145 16:00:05 -3005.372319 0.0082 MDMin: 146 16:00:06 -3005.372323 0.0068 MDMin: 147 16:00:07 -3005.372326 0.0080 MDMin: 148 16:00:08 -3005.372330 0.0093 MDMin: 149 16:00:09 -3005.372333 0.0077 MDMin: 150 16:00:10 -3005.372336 0.0064 MDMin: 151 16:00:11 -3005.372339 0.0075 MDMin: 152 16:00:12 -3005.372342 0.0088 MDMin: 153 16:00:13 -3005.372345 0.0074 MDMin: 154 16:00:14 -3005.372348 0.0059 MDMin: 155 16:00:15 -3005.372351 0.0070 MDMin: 156 16:00:15 -3005.372354 0.0084 MDMin: 157 16:00:16 -3005.372357 0.0070 MDMin: 158 16:00:17 -3005.372359 0.0055 MDMin: 159 16:00:18 -3005.372362 0.0065 MDMin: 160 16:00:18 -3005.372365 0.0080 MDMin: 161 16:00:19 -3005.372367 0.0067 MDMin: 162 16:00:20 -3005.372370 0.0052 MDMin: 163 16:00:21 -3005.372372 0.0061 MDMin: 164 16:00:21 -3005.372375 0.0076 MDMin: 165 16:00:22 -3005.372377 0.0064 MDMin: 166 16:00:23 -3005.372379 0.0048 MDMin: 167 16:00:23 -3005.372382 0.0056 MDMin: 168 16:00:25 -3005.372384 0.0072 MDMin: 169 16:00:26 -3005.372387 0.0062 MDMin: 170 16:00:26 -3005.372388 0.0044 MDMin: 171 16:00:27 -3005.372391 0.0052 MDMin: 172 16:00:28 -3005.372393 0.0069 MDMin: 173 16:00:29 -3005.372395 0.0059 MDMin: 174 16:00:29 -3005.372397 0.0041 MDMin: 175 16:00:30 -3005.372399 0.0048 MDMin: 176 16:00:31 -3005.372402 0.0065 MDMin: 177 16:00:32 -3005.372403 0.0057 MDMin: 178 16:00:32 -3005.372405 0.0038 MDMin: 179 16:00:34 -3005.372407 0.0044 MDMin: 180 16:00:34 -3005.372409 0.0062 MDMin: 181 16:00:36 -3005.372411 0.0056 MDMin: 182 16:00:36 -3005.372413 0.0035 MDMin: 183 16:00:38 -3005.372415 0.0040 MDMin: 184 16:00:39 -3005.372417 0.0059 MDMin: 185 16:00:40 -3005.372418 0.0055 MDMin: 186 16:00:41 -3005.372420 0.0031 MDMin: 187 16:00:42 -3005.372422 0.0036 MDMin: 188 16:00:43 -3005.372424 0.0056 MDMin: 189 16:00:44 -3005.372425 0.0054 MDMin: 190 16:00:45 -3005.372427 0.0028 MDMin: 191 16:00:46 -3005.372428 0.0033 MDMin: 192 16:00:47 -3005.372430 0.0053 MDMin: 193 16:00:49 -3005.372432 0.0054 MDMin: 194 16:00:50 -3005.372433 0.0025 MDMin: 195 16:00:51 -3005.372435 0.0029 MDMin: 196 16:00:53 -3005.372437 0.0050 MDMin: 197 16:00:53 -3005.372438 0.0054 MDMin: 198 16:00:54 -3005.372439 0.0021 MDMin: 199 16:00:55 -3005.372441 0.0025 MDMin: 200 16:00:56 -3005.372443 0.0047 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3005.367065 Iterations: 15 Function evaluations: 30 Formation Energy: 1.495348690463743 Migration Energy: 1.006385702407897 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.0040815369891334, 1.496071365055741] [6, 1.0057866088366154, 1.4956353426330224] [7, 1.006385702407897, 1.495348690463743] [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: [1.0040815369891334, 1.0057866088366154] Fitting Results: (array([ 1.00812874, -0.50590044]), 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: [1.0057866088366154, 1.006385702407897] Fitting Results: (array([ 1.00740463, -0.34949326]), 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: [1.0040815369891334, 1.0057866088366154, 1.006385702407897] Fitting Results: (array([ 1.00780412, -0.46050107]), array([2.03371496e-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: [1.496071365055741, 1.4956353426330224] Fitting Results: (array([1.49503641, 0.12936929]), 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: [1.4956353426330224, 1.495348690463743] Fitting Results: (array([1.49486116, 0.1672243 ]), 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: [1.496071365055741, 1.4956353426330224, 1.495348690463743] Fitting Results: (array([1.49495784, 0.14035724]), array([1.19130629e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.0074046332062976, 0.00039949174959508227] Vacancy Formation Energy: [1.4948611560655987, 9.668842593746341e-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" 1.0074046332062976 "source-unit" "eV" "source-std-uncert-value" 0.00039949174959508227 } "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" 2.51867607513841 "source-unit" "angstrom" } "host-b" { "source-value" 2.5186760751384094 "source-unit" "angstrom" } "host-c" { "source-value" 4.055738866954617 "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" 1.4948611560655987 "source-unit" "eV" "source-std-uncert-value" 9.668842593746341e-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" 2.51867607513841 "source-unit" "angstrom" } "host-b" { "source-value" 2.5186760751384094 "source-unit" "angstrom" } "host-c" { "source-value" 4.055738866954617 "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" -8.782098684002827 "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" 2.51867607513841 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5186760751384094 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.055738866954617 "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" ] } } ]