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: Mg EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 hcp [3.108942666230565, 5.159521982691511] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 10:20:41 -332.434095 0.8914 MDMin: 1 10:20:41 -332.494992 0.7823 MDMin: 2 10:20:41 -332.625694 0.5421 MDMin: 3 10:20:42 -332.723373 0.5165 MDMin: 4 10:20:42 -332.740911 0.4757 MDMin: 5 10:20:42 -332.733975 0.6845 MDMin: 6 10:20:43 -332.734152 0.3344 MDMin: 7 10:20:43 -332.766685 0.2996 MDMin: 8 10:20:43 -332.794604 0.2432 MDMin: 9 10:20:44 -332.816720 0.2914 MDMin: 10 10:20:44 -332.830004 0.3191 MDMin: 11 10:20:44 -332.835816 0.1444 MDMin: 12 10:20:44 -332.840695 0.1094 MDMin: 13 10:20:45 -332.845734 0.0955 MDMin: 14 10:20:45 -332.850593 0.0902 MDMin: 15 10:20:45 -332.854685 0.1334 MDMin: 16 10:20:45 -332.857128 0.1553 MDMin: 17 10:20:45 -332.858116 0.0692 MDMin: 18 10:20:46 -332.859358 0.0642 MDMin: 19 10:20:46 -332.860824 0.0591 MDMin: 20 10:20:46 -332.862419 0.0549 MDMin: 21 10:20:46 -332.864033 0.0494 MDMin: 22 10:20:46 -332.865476 0.0919 MDMin: 23 10:20:46 -332.866152 0.1384 MDMin: 24 10:20:46 -332.866231 0.0950 MDMin: 25 10:20:47 -332.866432 0.0383 MDMin: 26 10:20:47 -332.866744 0.0364 MDMin: 27 10:20:48 -332.867121 0.0340 MDMin: 28 10:20:48 -332.867537 0.0311 MDMin: 29 10:20:49 -332.867958 0.0277 MDMin: 30 10:20:49 -332.868339 0.0452 MDMin: 31 10:20:50 -332.868570 0.0927 MDMin: 32 10:20:50 -332.868615 0.0315 MDMin: 33 10:20:50 -332.868698 0.0215 MDMin: 34 10:20:51 -332.868791 0.0205 MDMin: 35 10:20:51 -332.868892 0.0192 MDMin: 36 10:20:51 -332.868993 0.0186 MDMin: 37 10:20:52 -332.869079 0.0343 MDMin: 38 10:20:52 -332.869131 0.0480 MDMin: 39 10:20:53 -332.869151 0.0156 MDMin: 40 10:20:54 -332.869175 0.0154 MDMin: 41 10:20:54 -332.869203 0.0150 MDMin: 42 10:20:55 -332.869232 0.0146 MDMin: 43 10:20:55 -332.869259 0.0140 MDMin: 44 10:20:56 -332.869280 0.0134 MDMin: 45 10:20:57 -332.869293 0.0307 MDMin: 46 10:20:57 -332.869297 0.0435 MDMin: 47 10:20:58 -332.869298 0.0336 MDMin: 48 10:20:59 -332.869299 0.0122 MDMin: 49 10:21:00 -332.869301 0.0119 MDMin: 50 10:21:01 -332.869302 0.0117 MDMin: 51 10:21:02 -332.869303 0.0113 MDMin: 52 10:21:03 -332.869304 0.0110 MDMin: 53 10:21:04 -332.869304 0.0119 MDMin: 54 10:21:04 -332.869304 0.0230 MDMin: 55 10:21:06 -332.869304 0.0100 MDMin: 56 10:21:06 -332.869304 0.0099 MDMin: 57 10:21:06 -332.869304 0.0098 MDMin: 58 10:21:08 -332.869305 0.0098 MDMin: 59 10:21:09 -332.869306 0.0097 MDMin: 60 10:21:11 -332.869307 0.0096 MDMin: 61 10:21:12 -332.869309 0.0158 MDMin: 62 10:21:13 -332.869311 0.0096 MDMin: 63 10:21:14 -332.869312 0.0095 MDMin: 64 10:21:15 -332.869314 0.0095 MDMin: 65 10:21:16 -332.869317 0.0095 MDMin: 66 10:21:18 -332.869320 0.0094 MDMin: 67 10:21:19 -332.869325 0.0093 MDMin: 68 10:21:19 -332.869332 0.0092 MDMin: 69 10:21:21 -332.869339 0.0128 MDMin: 70 10:21:22 -332.869343 0.0094 MDMin: 71 10:21:23 -332.869345 0.0091 MDMin: 72 10:21:24 -332.869349 0.0090 MDMin: 73 10:21:25 -332.869354 0.0090 MDMin: 74 10:21:26 -332.869361 0.0089 MDMin: 75 10:21:27 -332.869369 0.0088 MDMin: 76 10:21:27 -332.869380 0.0087 MDMin: 77 10:21:29 -332.869392 0.0086 MDMin: 78 10:21:30 -332.869406 0.0107 MDMin: 79 10:21:31 -332.869415 0.0134 MDMin: 80 10:21:32 -332.869417 0.0084 MDMin: 81 10:21:33 -332.869421 0.0084 MDMin: 82 10:21:35 -332.869428 0.0083 MDMin: 83 10:21:35 -332.869436 0.0083 MDMin: 84 10:21:36 -332.869446 0.0082 MDMin: 85 10:21:37 -332.869458 0.0081 MDMin: 86 10:21:38 -332.869472 0.0079 MDMin: 87 10:21:39 -332.869487 0.0091 MDMin: 88 10:21:40 -332.869497 0.0102 MDMin: 89 10:21:40 -332.869501 0.0077 MDMin: 90 10:21:41 -332.869508 0.0077 MDMin: 91 10:21:41 -332.869516 0.0076 MDMin: 92 10:21:43 -332.869527 0.0075 MDMin: 93 10:21:44 -332.869540 0.0073 MDMin: 94 10:21:45 -332.869555 0.0072 MDMin: 95 10:21:45 -332.869572 0.0069 MDMin: 96 10:21:46 -332.869587 0.0122 MDMin: 97 10:21:47 -332.869592 0.0068 MDMin: 98 10:21:48 -332.869599 0.0067 MDMin: 99 10:21:49 -332.869609 0.0066 MDMin: 100 10:21:50 -332.869620 0.0065 MDMin: 101 10:21:51 -332.869634 0.0063 MDMin: 102 10:21:53 -332.869651 0.0063 MDMin: 103 10:21:54 -332.869668 0.0082 MDMin: 104 10:21:55 -332.869680 0.0121 MDMin: 105 10:21:56 -332.869685 0.0058 MDMin: 106 10:21:57 -332.869693 0.0058 MDMin: 107 10:21:58 -332.869703 0.0058 MDMin: 108 10:21:59 -332.869715 0.0057 MDMin: 109 10:22:00 -332.869730 0.0057 MDMin: 110 10:22:02 -332.869747 0.0056 MDMin: 111 10:22:03 -332.869767 0.0057 MDMin: 112 10:22:05 -332.869789 0.0054 MDMin: 113 10:22:06 -332.869808 0.0134 MDMin: 114 10:22:07 -332.869814 0.0054 MDMin: 115 10:22:08 -332.869821 0.0054 MDMin: 116 10:22:08 -332.869831 0.0053 MDMin: 117 10:22:09 -332.869843 0.0053 MDMin: 118 10:22:10 -332.869858 0.0052 MDMin: 119 10:22:10 -332.869875 0.0053 MDMin: 120 10:22:12 -332.869894 0.0051 MDMin: 121 10:22:12 -332.869912 0.0112 MDMin: 122 10:22:13 -332.869922 0.0095 MDMin: 123 10:22:14 -332.869926 0.0050 MDMin: 124 10:22:15 -332.869933 0.0051 MDMin: 125 10:22:16 -332.869942 0.0050 MDMin: 126 10:22:17 -332.869953 0.0050 MDMin: 127 10:22:18 -332.869967 0.0049 MDMin: 128 10:22:19 -332.869982 0.0050 MDMin: 129 10:22:20 -332.870000 0.0061 MDMin: 130 10:22:21 -332.870015 0.0117 MDMin: 131 10:22:21 -332.870022 0.0049 MDMin: 132 10:22:22 -332.870028 0.0048 MDMin: 133 10:22:22 -332.870037 0.0047 MDMin: 134 10:22:23 -332.870048 0.0048 MDMin: 135 10:22:24 -332.870061 0.0047 MDMin: 136 10:22:25 -332.870076 0.0049 MDMin: 137 10:22:26 -332.870091 0.0074 MDMin: 138 10:22:27 -332.870103 0.0101 MDMin: 139 10:22:27 -332.870109 0.0047 MDMin: 140 10:22:28 -332.870116 0.0046 MDMin: 141 10:22:29 -332.870125 0.0046 MDMin: 142 10:22:31 -332.870137 0.0046 MDMin: 143 10:22:31 -332.870151 0.0046 MDMin: 144 10:22:33 -332.870167 0.0047 MDMin: 145 10:22:33 -332.870183 0.0079 MDMin: 146 10:22:34 -332.870195 0.0107 MDMin: 147 10:22:36 -332.870199 0.0045 MDMin: 148 10:22:38 -332.870206 0.0045 MDMin: 149 10:22:39 -332.870215 0.0045 MDMin: 150 10:22:39 -332.870227 0.0045 MDMin: 151 10:22:40 -332.870240 0.0044 MDMin: 152 10:22:41 -332.870256 0.0045 MDMin: 153 10:22:42 -332.870274 0.0051 MDMin: 154 10:22:43 -332.870290 0.0110 MDMin: 155 10:22:44 -332.870297 0.0058 MDMin: 156 10:22:45 -332.870302 0.0044 MDMin: 157 10:22:46 -332.870310 0.0043 MDMin: 158 10:22:47 -332.870319 0.0044 MDMin: 159 10:22:47 -332.870331 0.0043 MDMin: 160 10:22:48 -332.870344 0.0043 MDMin: 161 10:22:49 -332.870360 0.0042 MDMin: 162 10:22:50 -332.870378 0.0045 MDMin: 163 10:22:51 -332.870396 0.0100 MDMin: 164 10:22:51 -332.870405 0.0081 MDMin: 165 10:22:52 -332.870408 0.0043 MDMin: 166 10:22:53 -332.870414 0.0042 MDMin: 167 10:22:54 -332.870423 0.0042 MDMin: 168 10:22:54 -332.870433 0.0041 MDMin: 169 10:22:55 -332.870446 0.0042 MDMin: 170 10:22:55 -332.870461 0.0041 MDMin: 171 10:22:56 -332.870477 0.0053 MDMin: 172 10:22:57 -332.870491 0.0098 MDMin: 173 10:22:59 -332.870497 0.0043 MDMin: 174 10:23:00 -332.870503 0.0040 MDMin: 175 10:23:01 -332.870512 0.0041 MDMin: 176 10:23:01 -332.870522 0.0040 MDMin: 177 10:23:02 -332.870534 0.0041 MDMin: 178 10:23:02 -332.870549 0.0040 MDMin: 179 10:23:03 -332.870564 0.0065 MDMin: 180 10:23:03 -332.870574 0.0080 MDMin: 181 10:23:04 -332.870580 0.0040 MDMin: 182 10:23:04 -332.870587 0.0039 MDMin: 183 10:23:05 -332.870596 0.0039 MDMin: 184 10:23:06 -332.870607 0.0039 MDMin: 185 10:23:06 -332.870621 0.0039 MDMin: 186 10:23:07 -332.870637 0.0038 MDMin: 187 10:23:08 -332.870654 0.0058 MDMin: 188 10:23:08 -332.870667 0.0094 MDMin: 189 10:23:09 -332.870671 0.0038 MDMin: 190 10:23:10 -332.870678 0.0038 MDMin: 191 10:23:10 -332.870688 0.0038 MDMin: 192 10:23:11 -332.870699 0.0038 MDMin: 193 10:23:12 -332.870713 0.0037 MDMin: 194 10:23:12 -332.870729 0.0038 MDMin: 195 10:23:13 -332.870747 0.0043 MDMin: 196 10:23:13 -332.870764 0.0090 MDMin: 197 10:23:14 -332.870770 0.0039 MDMin: 198 10:23:14 -332.870776 0.0037 MDMin: 199 10:23:15 -332.870784 0.0036 MDMin: 200 10:23:15 -332.870794 0.0037 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 332.853866 Iterations: 16 Function evaluations: 32 Formation Energy: 0.9661802228619649 Migration Energy: 0.7329658866930799 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:23:20 -576.965813 0.8879 MDMin: 1 10:23:20 -577.026883 0.7794 MDMin: 2 10:23:21 -577.157957 0.5423 MDMin: 3 10:23:22 -577.255537 0.5169 MDMin: 4 10:23:23 -577.271545 0.4744 MDMin: 5 10:23:23 -577.262468 0.6892 MDMin: 6 10:23:24 -577.262917 0.3352 MDMin: 7 10:23:25 -577.294964 0.3004 MDMin: 8 10:23:25 -577.322385 0.2434 MDMin: 9 10:23:26 -577.343732 0.2956 MDMin: 10 10:23:27 -577.356022 0.3162 MDMin: 11 10:23:27 -577.361209 0.1349 MDMin: 12 10:23:28 -577.365860 0.1099 MDMin: 13 10:23:28 -577.370663 0.0970 MDMin: 14 10:23:29 -577.375219 0.0920 MDMin: 15 10:23:30 -577.378961 0.1412 MDMin: 16 10:23:31 -577.381058 0.1527 MDMin: 17 10:23:31 -577.381897 0.0702 MDMin: 18 10:23:32 -577.383016 0.0649 MDMin: 19 10:23:33 -577.384345 0.0610 MDMin: 20 10:23:33 -577.385796 0.0566 MDMin: 21 10:23:33 -577.387283 0.0507 MDMin: 22 10:23:34 -577.388707 0.0597 MDMin: 23 10:23:34 -577.389765 0.2029 MDMin: 24 10:23:35 -577.389910 0.0636 MDMin: 25 10:23:36 -577.390199 0.0348 MDMin: 26 10:23:36 -577.390490 0.0326 MDMin: 27 10:23:37 -577.390802 0.0301 MDMin: 28 10:23:38 -577.391119 0.0374 MDMin: 29 10:23:39 -577.391399 0.0531 MDMin: 30 10:23:40 -577.391586 0.0542 MDMin: 31 10:23:40 -577.391702 0.0234 MDMin: 32 10:23:41 -577.391825 0.0223 MDMin: 33 10:23:42 -577.391963 0.0211 MDMin: 34 10:23:43 -577.392108 0.0208 MDMin: 35 10:23:43 -577.392244 0.0347 MDMin: 36 10:23:44 -577.392341 0.0517 MDMin: 37 10:23:45 -577.392386 0.0168 MDMin: 38 10:23:45 -577.392432 0.0165 MDMin: 39 10:23:46 -577.392486 0.0162 MDMin: 40 10:23:47 -577.392544 0.0158 MDMin: 41 10:23:48 -577.392603 0.0162 MDMin: 42 10:23:48 -577.392651 0.0355 MDMin: 43 10:23:49 -577.392677 0.0310 MDMin: 44 10:23:50 -577.392689 0.0142 MDMin: 45 10:23:50 -577.392705 0.0140 MDMin: 46 10:23:51 -577.392724 0.0136 MDMin: 47 10:23:51 -577.392746 0.0132 MDMin: 48 10:23:52 -577.392768 0.0127 MDMin: 49 10:23:53 -577.392789 0.0121 MDMin: 50 10:23:53 -577.392809 0.0117 MDMin: 51 10:23:54 -577.392825 0.0420 MDMin: 52 10:23:55 -577.392829 0.0106 MDMin: 53 10:23:56 -577.392834 0.0104 MDMin: 54 10:23:57 -577.392841 0.0104 MDMin: 55 10:23:58 -577.392849 0.0103 MDMin: 56 10:23:58 -577.392858 0.0102 MDMin: 57 10:23:59 -577.392869 0.0101 MDMin: 58 10:24:00 -577.392882 0.0100 MDMin: 59 10:24:00 -577.392894 0.0238 MDMin: 60 10:24:01 -577.392897 0.0099 MDMin: 61 10:24:02 -577.392903 0.0098 MDMin: 62 10:24:02 -577.392910 0.0098 MDMin: 63 10:24:03 -577.392918 0.0097 MDMin: 64 10:24:04 -577.392929 0.0096 MDMin: 65 10:24:04 -577.392940 0.0096 MDMin: 66 10:24:05 -577.392950 0.0119 MDMin: 67 10:24:05 -577.392955 0.0094 MDMin: 68 10:24:06 -577.392962 0.0093 MDMin: 69 10:24:06 -577.392971 0.0092 MDMin: 70 10:24:07 -577.392982 0.0092 MDMin: 71 10:24:07 -577.392995 0.0090 MDMin: 72 10:24:07 -577.393010 0.0091 MDMin: 73 10:24:08 -577.393022 0.0132 MDMin: 74 10:24:08 -577.393029 0.0088 MDMin: 75 10:24:09 -577.393037 0.0087 MDMin: 76 10:24:09 -577.393047 0.0087 MDMin: 77 10:24:09 -577.393059 0.0086 MDMin: 78 10:24:10 -577.393074 0.0085 MDMin: 79 10:24:10 -577.393091 0.0083 MDMin: 80 10:24:11 -577.393106 0.0125 MDMin: 81 10:24:12 -577.393115 0.0081 MDMin: 82 10:24:12 -577.393123 0.0081 MDMin: 83 10:24:13 -577.393133 0.0080 MDMin: 84 10:24:13 -577.393146 0.0079 MDMin: 85 10:24:14 -577.393161 0.0078 MDMin: 86 10:24:14 -577.393179 0.0077 MDMin: 87 10:24:15 -577.393196 0.0096 MDMin: 88 10:24:16 -577.393208 0.0083 MDMin: 89 10:24:16 -577.393216 0.0073 MDMin: 90 10:24:17 -577.393226 0.0073 MDMin: 91 10:24:17 -577.393238 0.0072 MDMin: 92 10:24:18 -577.393254 0.0070 MDMin: 93 10:24:18 -577.393272 0.0068 MDMin: 94 10:24:19 -577.393292 0.0067 MDMin: 95 10:24:19 -577.393309 0.0089 MDMin: 96 10:24:20 -577.393318 0.0065 MDMin: 97 10:24:20 -577.393327 0.0064 MDMin: 98 10:24:21 -577.393339 0.0063 MDMin: 99 10:24:21 -577.393353 0.0061 MDMin: 100 10:24:22 -577.393371 0.0061 MDMin: 101 10:24:22 -577.393391 0.0057 MDMin: 102 10:24:23 -577.393410 0.0091 MDMin: 103 10:24:24 -577.393421 0.0067 MDMin: 104 10:24:24 -577.393429 0.0059 MDMin: 105 10:24:24 -577.393439 0.0057 MDMin: 106 10:24:25 -577.393453 0.0058 MDMin: 107 10:24:25 -577.393469 0.0056 MDMin: 108 10:24:26 -577.393488 0.0059 MDMin: 109 10:24:26 -577.393509 0.0066 MDMin: 110 10:24:27 -577.393527 0.0109 MDMin: 111 10:24:28 -577.393535 0.0054 MDMin: 112 10:24:28 -577.393544 0.0056 MDMin: 113 10:24:29 -577.393556 0.0054 MDMin: 114 10:24:29 -577.393571 0.0055 MDMin: 115 10:24:30 -577.393588 0.0052 MDMin: 116 10:24:30 -577.393608 0.0058 MDMin: 117 10:24:31 -577.393627 0.0094 MDMin: 118 10:24:31 -577.393638 0.0075 MDMin: 119 10:24:32 -577.393646 0.0051 MDMin: 120 10:24:32 -577.393656 0.0052 MDMin: 121 10:24:33 -577.393669 0.0051 MDMin: 122 10:24:33 -577.393685 0.0052 MDMin: 123 10:24:34 -577.393703 0.0050 MDMin: 124 10:24:34 -577.393724 0.0062 MDMin: 125 10:24:35 -577.393742 0.0107 MDMin: 126 10:24:35 -577.393751 0.0054 MDMin: 127 10:24:35 -577.393759 0.0049 MDMin: 128 10:24:36 -577.393770 0.0049 MDMin: 129 10:24:37 -577.393783 0.0048 MDMin: 130 10:24:38 -577.393799 0.0049 MDMin: 131 10:24:38 -577.393818 0.0049 MDMin: 132 10:24:38 -577.393837 0.0079 MDMin: 133 10:24:38 -577.393851 0.0098 MDMin: 134 10:24:39 -577.393858 0.0048 MDMin: 135 10:24:40 -577.393867 0.0048 MDMin: 136 10:24:40 -577.393879 0.0047 MDMin: 137 10:24:41 -577.393894 0.0047 MDMin: 138 10:24:41 -577.393911 0.0047 MDMin: 139 10:24:42 -577.393931 0.0048 MDMin: 140 10:24:43 -577.393950 0.0090 MDMin: 141 10:24:43 -577.393963 0.0094 MDMin: 142 10:24:44 -577.393968 0.0047 MDMin: 143 10:24:44 -577.393977 0.0046 MDMin: 144 10:24:45 -577.393989 0.0046 MDMin: 145 10:24:45 -577.394003 0.0046 MDMin: 146 10:24:46 -577.394020 0.0046 MDMin: 147 10:24:46 -577.394039 0.0045 MDMin: 148 10:24:46 -577.394062 0.0046 MDMin: 149 10:24:46 -577.394086 0.0074 MDMin: 150 10:24:47 -577.394103 0.0143 MDMin: 151 10:24:47 -577.394107 0.0056 MDMin: 152 10:24:48 -577.394114 0.0044 MDMin: 153 10:24:48 -577.394124 0.0045 MDMin: 154 10:24:49 -577.394136 0.0044 MDMin: 155 10:24:49 -577.394151 0.0045 MDMin: 156 10:24:50 -577.394167 0.0045 MDMin: 157 10:24:50 -577.394184 0.0073 MDMin: 158 10:24:51 -577.394195 0.0077 MDMin: 159 10:24:51 -577.394202 0.0044 MDMin: 160 10:24:52 -577.394211 0.0043 MDMin: 161 10:24:53 -577.394222 0.0044 MDMin: 162 10:24:53 -577.394236 0.0043 MDMin: 163 10:24:54 -577.394252 0.0044 MDMin: 164 10:24:54 -577.394269 0.0054 MDMin: 165 10:24:55 -577.394285 0.0089 MDMin: 166 10:24:56 -577.394293 0.0045 MDMin: 167 10:24:56 -577.394300 0.0043 MDMin: 168 10:24:57 -577.394309 0.0042 MDMin: 169 10:24:57 -577.394321 0.0043 MDMin: 170 10:24:58 -577.394336 0.0041 MDMin: 171 10:24:59 -577.394352 0.0044 MDMin: 172 10:25:00 -577.394369 0.0071 MDMin: 173 10:25:00 -577.394380 0.0074 MDMin: 174 10:25:01 -577.394386 0.0041 MDMin: 175 10:25:01 -577.394395 0.0041 MDMin: 176 10:25:01 -577.394406 0.0041 MDMin: 177 10:25:01 -577.394419 0.0041 MDMin: 178 10:25:02 -577.394435 0.0040 MDMin: 179 10:25:02 -577.394453 0.0044 MDMin: 180 10:25:02 -577.394470 0.0081 MDMin: 181 10:25:02 -577.394479 0.0061 MDMin: 182 10:25:03 -577.394485 0.0040 MDMin: 183 10:25:03 -577.394493 0.0040 MDMin: 184 10:25:04 -577.394504 0.0040 MDMin: 185 10:25:04 -577.394518 0.0040 MDMin: 186 10:25:05 -577.394534 0.0039 MDMin: 187 10:25:05 -577.394552 0.0040 MDMin: 188 10:25:06 -577.394573 0.0056 MDMin: 189 10:25:07 -577.394588 0.0100 MDMin: 190 10:25:07 -577.394593 0.0039 MDMin: 191 10:25:08 -577.394601 0.0038 MDMin: 192 10:25:08 -577.394612 0.0038 MDMin: 193 10:25:09 -577.394625 0.0038 MDMin: 194 10:25:09 -577.394641 0.0038 MDMin: 195 10:25:09 -577.394659 0.0037 MDMin: 196 10:25:10 -577.394679 0.0058 MDMin: 197 10:25:11 -577.394694 0.0090 MDMin: 198 10:25:11 -577.394699 0.0037 MDMin: 199 10:25:11 -577.394707 0.0037 MDMin: 200 10:25:11 -577.394717 0.0037 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 577.377029 Iterations: 16 Function evaluations: 32 Formation Energy: 0.9656936750504883 Migration Energy: 0.7430138145756473 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:25:15 -918.236579 0.8870 MDMin: 1 10:25:16 -918.297677 0.7787 MDMin: 2 10:25:16 -918.428806 0.5421 MDMin: 3 10:25:17 -918.526322 0.5168 MDMin: 4 10:25:17 -918.542173 0.4739 MDMin: 5 10:25:17 -918.532560 0.6909 MDMin: 6 10:25:17 -918.533334 0.3351 MDMin: 7 10:25:17 -918.565071 0.3003 MDMin: 8 10:25:17 -918.592159 0.2430 MDMin: 9 10:25:18 -918.613112 0.2966 MDMin: 10 10:25:18 -918.625000 0.3137 MDMin: 11 10:25:18 -918.629968 0.1341 MDMin: 12 10:25:19 -918.634493 0.1098 MDMin: 13 10:25:19 -918.639143 0.0974 MDMin: 14 10:25:20 -918.643502 0.0924 MDMin: 15 10:25:20 -918.647022 0.1429 MDMin: 16 10:25:21 -918.648935 0.1505 MDMin: 17 10:25:21 -918.649697 0.0704 MDMin: 18 10:25:21 -918.650730 0.0650 MDMin: 19 10:25:22 -918.651957 0.0617 MDMin: 20 10:25:23 -918.653297 0.0572 MDMin: 21 10:25:23 -918.654671 0.0513 MDMin: 22 10:25:24 -918.656001 0.0445 MDMin: 23 10:25:24 -918.657099 0.1748 MDMin: 24 10:25:25 -918.657350 0.0586 MDMin: 25 10:25:25 -918.657476 0.0345 MDMin: 26 10:25:26 -918.657680 0.0329 MDMin: 27 10:25:26 -918.657943 0.0307 MDMin: 28 10:25:26 -918.658250 0.0285 MDMin: 29 10:25:27 -918.658585 0.0262 MDMin: 30 10:25:27 -918.658923 0.0243 MDMin: 31 10:25:28 -918.659223 0.0692 MDMin: 32 10:25:28 -918.659356 0.0876 MDMin: 33 10:25:29 -918.659375 0.0584 MDMin: 34 10:25:29 -918.659422 0.0188 MDMin: 35 10:25:30 -918.659492 0.0180 MDMin: 36 10:25:30 -918.659578 0.0171 MDMin: 37 10:25:31 -918.659675 0.0166 MDMin: 38 10:25:31 -918.659777 0.0161 MDMin: 39 10:25:31 -918.659876 0.0230 MDMin: 40 10:25:32 -918.659950 0.0606 MDMin: 41 10:25:32 -918.659970 0.0146 MDMin: 42 10:25:33 -918.659994 0.0144 MDMin: 43 10:25:33 -918.660023 0.0140 MDMin: 44 10:25:33 -918.660056 0.0136 MDMin: 45 10:25:34 -918.660091 0.0131 MDMin: 46 10:25:35 -918.660126 0.0130 MDMin: 47 10:25:35 -918.660155 0.0350 MDMin: 48 10:25:36 -918.660166 0.0200 MDMin: 49 10:25:36 -918.660172 0.0115 MDMin: 50 10:25:37 -918.660180 0.0113 MDMin: 51 10:25:37 -918.660191 0.0111 MDMin: 52 10:25:37 -918.660203 0.0107 MDMin: 53 10:25:38 -918.660218 0.0104 MDMin: 54 10:25:38 -918.660234 0.0103 MDMin: 55 10:25:38 -918.660251 0.0187 MDMin: 56 10:25:39 -918.660261 0.0255 MDMin: 57 10:25:39 -918.660264 0.0105 MDMin: 58 10:25:39 -918.660269 0.0101 MDMin: 59 10:25:40 -918.660276 0.0101 MDMin: 60 10:25:40 -918.660285 0.0100 MDMin: 61 10:25:41 -918.660296 0.0099 MDMin: 62 10:25:41 -918.660309 0.0098 MDMin: 63 10:25:41 -918.660323 0.0117 MDMin: 64 10:25:42 -918.660334 0.0178 MDMin: 65 10:25:42 -918.660339 0.0096 MDMin: 66 10:25:42 -918.660346 0.0095 MDMin: 67 10:25:42 -918.660355 0.0095 MDMin: 68 10:25:42 -918.660366 0.0094 MDMin: 69 10:25:43 -918.660380 0.0092 MDMin: 70 10:25:43 -918.660398 0.0091 MDMin: 71 10:25:43 -918.660417 0.0089 MDMin: 72 10:25:43 -918.660434 0.0193 MDMin: 73 10:25:43 -918.660439 0.0087 MDMin: 74 10:25:43 -918.660447 0.0087 MDMin: 75 10:25:44 -918.660458 0.0086 MDMin: 76 10:25:44 -918.660472 0.0085 MDMin: 77 10:25:44 -918.660488 0.0084 MDMin: 78 10:25:44 -918.660507 0.0082 MDMin: 79 10:25:44 -918.660526 0.0123 MDMin: 80 10:25:44 -918.660537 0.0091 MDMin: 81 10:25:44 -918.660543 0.0079 MDMin: 82 10:25:45 -918.660552 0.0079 MDMin: 83 10:25:45 -918.660564 0.0078 MDMin: 84 10:25:45 -918.660579 0.0077 MDMin: 85 10:25:45 -918.660598 0.0075 MDMin: 86 10:25:46 -918.660619 0.0073 MDMin: 87 10:25:46 -918.660644 0.0071 MDMin: 88 10:25:46 -918.660672 0.0086 MDMin: 89 10:25:46 -918.660692 0.0179 MDMin: 90 10:25:46 -918.660696 0.0077 MDMin: 91 10:25:47 -918.660704 0.0066 MDMin: 92 10:25:47 -918.660714 0.0065 MDMin: 93 10:25:47 -918.660728 0.0064 MDMin: 94 10:25:48 -918.660745 0.0063 MDMin: 95 10:25:48 -918.660764 0.0060 MDMin: 96 10:25:48 -918.660785 0.0078 MDMin: 97 10:25:49 -918.660801 0.0110 MDMin: 98 10:25:49 -918.660810 0.0061 MDMin: 99 10:25:49 -918.660819 0.0057 MDMin: 100 10:25:49 -918.660832 0.0059 MDMin: 101 10:25:50 -918.660848 0.0056 MDMin: 102 10:25:50 -918.660867 0.0060 MDMin: 103 10:25:51 -918.660888 0.0059 MDMin: 104 10:25:51 -918.660907 0.0108 MDMin: 105 10:25:51 -918.660918 0.0068 MDMin: 106 10:25:51 -918.660927 0.0057 MDMin: 107 10:25:52 -918.660938 0.0054 MDMin: 108 10:25:52 -918.660952 0.0055 MDMin: 109 10:25:53 -918.660969 0.0053 MDMin: 110 10:25:53 -918.660989 0.0057 MDMin: 111 10:25:53 -918.661010 0.0072 MDMin: 112 10:25:53 -918.661028 0.0114 MDMin: 113 10:25:54 -918.661036 0.0052 MDMin: 114 10:25:54 -918.661045 0.0053 MDMin: 115 10:25:55 -918.661058 0.0051 MDMin: 116 10:25:55 -918.661073 0.0052 MDMin: 117 10:25:55 -918.661092 0.0051 MDMin: 118 10:25:56 -918.661112 0.0057 MDMin: 119 10:25:56 -918.661132 0.0099 MDMin: 120 10:25:56 -918.661143 0.0072 MDMin: 121 10:25:56 -918.661151 0.0049 MDMin: 122 10:25:57 -918.661161 0.0050 MDMin: 123 10:25:57 -918.661174 0.0049 MDMin: 124 10:25:57 -918.661191 0.0050 MDMin: 125 10:25:57 -918.661210 0.0049 MDMin: 126 10:25:57 -918.661231 0.0062 MDMin: 127 10:25:57 -918.661249 0.0109 MDMin: 128 10:25:57 -918.661259 0.0052 MDMin: 129 10:25:58 -918.661267 0.0048 MDMin: 130 10:25:58 -918.661278 0.0048 MDMin: 131 10:25:58 -918.661292 0.0048 MDMin: 132 10:25:58 -918.661308 0.0048 MDMin: 133 10:25:58 -918.661327 0.0049 MDMin: 134 10:25:59 -918.661347 0.0079 MDMin: 135 10:25:59 -918.661361 0.0097 MDMin: 136 10:25:59 -918.661368 0.0046 MDMin: 137 10:25:59 -918.661377 0.0047 MDMin: 138 10:25:59 -918.661389 0.0046 MDMin: 139 10:25:59 -918.661404 0.0047 MDMin: 140 10:26:00 -918.661422 0.0046 MDMin: 141 10:26:00 -918.661442 0.0048 MDMin: 142 10:26:00 -918.661463 0.0088 MDMin: 143 10:26:00 -918.661476 0.0097 MDMin: 144 10:26:01 -918.661482 0.0046 MDMin: 145 10:26:01 -918.661490 0.0045 MDMin: 146 10:26:01 -918.661502 0.0045 MDMin: 147 10:26:02 -918.661516 0.0045 MDMin: 148 10:26:02 -918.661534 0.0045 MDMin: 149 10:26:02 -918.661554 0.0044 MDMin: 150 10:26:03 -918.661576 0.0051 MDMin: 151 10:26:03 -918.661597 0.0113 MDMin: 152 10:26:04 -918.661605 0.0056 MDMin: 153 10:26:04 -918.661612 0.0044 MDMin: 154 10:26:04 -918.661621 0.0044 MDMin: 155 10:26:05 -918.661633 0.0044 MDMin: 156 10:26:05 -918.661647 0.0044 MDMin: 157 10:26:06 -918.661665 0.0043 MDMin: 158 10:26:06 -918.661685 0.0044 MDMin: 159 10:26:06 -918.661707 0.0058 MDMin: 160 10:26:06 -918.661725 0.0118 MDMin: 161 10:26:07 -918.661732 0.0042 MDMin: 162 10:26:07 -918.661740 0.0043 MDMin: 163 10:26:08 -918.661751 0.0042 MDMin: 164 10:26:08 -918.661765 0.0042 MDMin: 165 10:26:09 -918.661781 0.0042 MDMin: 166 10:26:09 -918.661800 0.0043 MDMin: 167 10:26:09 -918.661821 0.0053 MDMin: 168 10:26:10 -918.661840 0.0107 MDMin: 169 10:26:10 -918.661846 0.0041 MDMin: 170 10:26:11 -918.661854 0.0041 MDMin: 171 10:26:11 -918.661864 0.0041 MDMin: 172 10:26:12 -918.661877 0.0041 MDMin: 173 10:26:12 -918.661893 0.0040 MDMin: 174 10:26:12 -918.661911 0.0042 MDMin: 175 10:26:13 -918.661930 0.0067 MDMin: 176 10:26:13 -918.661942 0.0084 MDMin: 177 10:26:13 -918.661948 0.0040 MDMin: 178 10:26:14 -918.661956 0.0040 MDMin: 179 10:26:14 -918.661967 0.0040 MDMin: 180 10:26:14 -918.661981 0.0039 MDMin: 181 10:26:15 -918.661998 0.0039 MDMin: 182 10:26:15 -918.662017 0.0039 MDMin: 183 10:26:16 -918.662039 0.0039 MDMin: 184 10:26:16 -918.662064 0.0038 MDMin: 185 10:26:17 -918.662092 0.0040 MDMin: 186 10:26:17 -918.662119 0.0098 MDMin: 187 10:26:18 -918.662130 0.0094 MDMin: 188 10:26:18 -918.662132 0.0071 MDMin: 189 10:26:19 -918.662136 0.0038 MDMin: 190 10:26:20 -918.662144 0.0037 MDMin: 191 10:26:20 -918.662154 0.0038 MDMin: 192 10:26:21 -918.662167 0.0037 MDMin: 193 10:26:21 -918.662182 0.0038 MDMin: 194 10:26:22 -918.662200 0.0036 MDMin: 195 10:26:22 -918.662220 0.0054 MDMin: 196 10:26:22 -918.662213 0.0297 MDMin: 197 10:26:23 -918.662344 0.0246 MDMin: 198 10:26:23 -918.662520 0.0179 MDMin: 199 10:26:24 -918.662531 0.0160 MDMin: 200 10:26:24 -918.662555 0.0108 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 918.644817 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9655265044435737 Migration Energy: 0.7463375870893287 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7329658866930799, 0.9661802228619649] [6, 0.7430138145756473, 0.9656936750504883] [7, 0.7463375870893287, 0.9655265044435737] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.7329658866930799, 0.7430138145756473] Fitting Results: (array([ 0.75681591, -2.98125333]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.7430138145756473, 0.7463375870893287] Fitting Results: (array([ 0.75199062, -1.93898943]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.7329658866930799, 0.7430138145756473, 0.7463375870893287] Fitting Results: (array([ 0.75465274, -2.67872165]), array([9.03092279e-07]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9661802228619649, 0.9656936750504883] Fitting Results: (array([0.96502534, 0.14436034]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.9656936750504883, 0.9655265044435737] Fitting Results: (array([0.96524218, 0.09752233]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.9661802228619649, 0.9656936750504883, 0.9655265044435737] Fitting Results: (array([0.96512255, 0.13076495]), array([1.82378485e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7519906175062987, 0.0026621274147210494] Vacancy Formation Energy: [0.9652421827814197, 0.00011963260926439734] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.7519906175062987 "source-unit" "eV" "source-std-uncert-value" 0.0026621274147210494 } "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" 3.108942666230565 "source-unit" "angstrom" } "host-b" { "source-value" 3.108942666230565 "source-unit" "angstrom" } "host-c" { "source-value" 5.159521982691511 "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" [ "Mg" ] } } { "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" 0.9652421827814197 "source-unit" "eV" "source-std-uncert-value" 0.00011963260926439734 } "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" 3.108942666230565 "source-unit" "angstrom" } "host-b" { "source-value" 3.108942666230565 "source-unit" "angstrom" } "host-c" { "source-value" 5.159521982691511 "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" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" -2.687172791591153 "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" 3.108942666230565 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.108942666230565 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.159521982691511 "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" [ "Mg" ] } } ]