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_Vailhe_Farkas_CoAl__MO_284963179498_004 hcp [2.48884522211, 4.16059852319] 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 11:43:10 -1088.437125 1.5765 MDMin: 1 11:43:11 -1088.620913 1.1341 MDMin: 2 11:43:11 -1088.856191 0.3045 MDMin: 3 11:43:11 -1088.928008 0.1770 MDMin: 4 11:43:11 -1088.942911 0.1396 MDMin: 5 11:43:11 -1088.951189 0.0611 MDMin: 6 11:43:11 -1088.956951 0.0749 MDMin: 7 11:43:11 -1088.962048 0.2414 MDMin: 8 11:43:11 -1088.963537 0.2135 MDMin: 9 11:43:11 -1088.964017 0.0693 MDMin: 10 11:43:12 -1088.965487 0.0813 MDMin: 11 11:43:12 -1088.966769 0.1284 MDMin: 12 11:43:12 -1088.967371 0.0589 MDMin: 13 11:43:12 -1088.967983 0.0384 MDMin: 14 11:43:12 -1088.968788 0.0470 MDMin: 15 11:43:12 -1088.969535 0.0708 MDMin: 16 11:43:12 -1088.969943 0.0427 MDMin: 17 11:43:12 -1088.970288 0.0246 MDMin: 18 11:43:12 -1088.970781 0.0314 MDMin: 19 11:43:13 -1088.971310 0.0496 MDMin: 20 11:43:13 -1088.971607 0.0452 MDMin: 21 11:43:13 -1088.971811 0.0155 MDMin: 22 11:43:13 -1088.972135 0.0181 MDMin: 23 11:43:13 -1088.972551 0.0338 MDMin: 24 11:43:13 -1088.972858 0.0533 MDMin: 25 11:43:14 -1088.972973 0.0088 MDMin: 26 11:43:14 -1088.973203 0.0084 MDMin: 27 11:43:14 -1088.973545 0.0135 MDMin: 28 11:43:14 -1088.973902 0.0396 MDMin: 29 11:43:14 -1088.974050 0.0339 MDMin: 30 11:43:14 -1088.974099 0.0120 MDMin: 31 11:43:15 -1088.974255 0.0133 MDMin: 32 11:43:15 -1088.974417 0.0234 MDMin: 33 11:43:15 -1088.974539 0.0225 MDMin: 34 11:43:15 -1088.974622 0.0105 MDMin: 35 11:43:15 -1088.974732 0.0102 MDMin: 36 11:43:15 -1088.974871 0.0194 MDMin: 37 11:43:15 -1088.974985 0.0258 MDMin: 38 11:43:16 -1088.975045 0.0098 MDMin: 39 11:43:16 -1088.975125 0.0084 MDMin: 40 11:43:16 -1088.975236 0.0157 MDMin: 41 11:43:17 -1088.975332 0.0260 MDMin: 42 11:43:17 -1088.975385 0.0129 MDMin: 43 11:43:17 -1088.975441 0.0083 MDMin: 44 11:43:17 -1088.975517 0.0126 MDMin: 45 11:43:17 -1088.975598 0.0219 MDMin: 46 11:43:18 -1088.975649 0.0180 MDMin: 47 11:43:18 -1088.975684 0.0065 MDMin: 48 11:43:18 -1088.975737 0.0075 MDMin: 49 11:43:18 -1088.975808 0.0153 MDMin: 50 11:43:18 -1088.975859 0.0208 MDMin: 51 11:43:18 -1088.975884 0.0043 MDMin: 52 11:43:18 -1088.975923 0.0042 MDMin: 53 11:43:18 -1088.975981 0.0086 MDMin: 54 11:43:19 -1088.976031 0.0163 MDMin: 55 11:43:19 -1088.976053 0.0054 MDMin: 56 11:43:19 -1088.976076 0.0039 MDMin: 57 11:43:19 -1088.976114 0.0054 MDMin: 58 11:43:19 -1088.976154 0.0086 MDMin: 59 11:43:19 -1088.976178 0.0084 MDMin: 60 11:43:19 -1088.976193 0.0027 MDMin: 61 11:43:19 -1088.976218 0.0032 MDMin: 62 11:43:20 -1088.976254 0.0047 MDMin: 63 11:43:20 -1088.976290 0.0108 MDMin: 64 11:43:20 -1088.976303 0.0046 MDMin: 65 11:43:20 -1088.976315 0.0027 MDMin: 66 11:43:20 -1088.976336 0.0031 MDMin: 67 11:43:20 -1088.976361 0.0057 MDMin: 68 11:43:20 -1088.976383 0.0086 MDMin: 69 11:43:20 -1088.976391 0.0019 MDMin: 70 11:43:21 -1088.976405 0.0023 MDMin: 71 11:43:21 -1088.976425 0.0044 MDMin: 72 11:43:21 -1088.976446 0.0114 MDMin: 73 11:43:21 -1088.976454 0.0062 MDMin: 74 11:43:21 -1088.976460 0.0015 MDMin: 75 11:43:21 -1088.976470 0.0022 MDMin: 76 11:43:21 -1088.976485 0.0033 MDMin: 77 11:43:21 -1088.976501 0.0092 MDMin: 78 11:43:21 -1088.976507 0.0035 MDMin: 79 11:43:22 -1088.976512 0.0014 MDMin: 80 11:43:22 -1088.976520 0.0022 MDMin: 81 11:43:22 -1088.976531 0.0029 MDMin: 82 11:43:22 -1088.976542 0.0048 MDMin: 83 11:43:22 -1088.976546 0.0023 MDMin: 84 11:43:22 -1088.976550 0.0023 MDMin: 85 11:43:22 -1088.976558 0.0022 MDMin: 86 11:43:22 -1088.976566 0.0033 MDMin: 87 11:43:22 -1088.976571 0.0034 MDMin: 88 11:43:23 -1088.976575 0.0050 MDMin: 89 11:43:23 -1088.976579 0.0155 MDMin: 90 11:43:23 -1088.976585 0.0077 MDMin: 91 11:43:23 -1088.976590 0.0179 MDMin: 92 11:43:23 -1088.976593 0.0283 MDMin: 93 11:43:23 -1088.976595 0.0248 MDMin: 94 11:43:23 -1088.976597 0.0236 MDMin: 95 11:43:23 -1088.976599 0.0256 MDMin: 96 11:43:23 -1088.976601 0.0249 MDMin: 97 11:43:24 -1088.976603 0.0240 MDMin: 98 11:43:24 -1088.976604 0.0235 MDMin: 99 11:43:24 -1088.976606 0.0243 MDMin: 100 11:43:24 -1088.976608 0.0233 MDMin: 101 11:43:24 -1088.976610 0.0233 MDMin: 102 11:43:24 -1088.976611 0.0233 MDMin: 103 11:43:24 -1088.976613 0.0240 MDMin: 104 11:43:25 -1088.976615 0.0265 MDMin: 105 11:43:25 -1088.976616 0.0292 MDMin: 106 11:43:25 -1088.976617 0.0066 MDMin: 107 11:43:25 -1088.976619 0.0177 MDMin: 108 11:43:25 -1088.976622 0.0274 MDMin: 109 11:43:25 -1088.976623 0.0073 MDMin: 110 11:43:25 -1088.976624 0.0112 MDMin: 111 11:43:25 -1088.976626 0.0237 MDMin: 112 11:43:25 -1088.976628 0.0228 MDMin: 113 11:43:26 -1088.976629 0.0062 MDMin: 114 11:43:26 -1088.976630 0.0108 MDMin: 115 11:43:26 -1088.976632 0.0222 MDMin: 116 11:43:26 -1088.976633 0.0194 MDMin: 117 11:43:26 -1088.976634 0.0056 MDMin: 118 11:43:26 -1088.976635 0.0109 MDMin: 119 11:43:26 -1088.976637 0.0220 MDMin: 120 11:43:26 -1088.976637 0.0175 MDMin: 121 11:43:27 -1088.976638 0.0050 MDMin: 122 11:43:27 -1088.976639 0.0097 MDMin: 123 11:43:27 -1088.976641 0.0206 MDMin: 124 11:43:27 -1088.976642 0.0179 MDMin: 125 11:43:27 -1088.976643 0.0049 MDMin: 126 11:43:27 -1088.976643 0.0096 MDMin: 127 11:43:27 -1088.976645 0.0195 MDMin: 128 11:43:27 -1088.976646 0.0178 MDMin: 129 11:43:27 -1088.976646 0.0048 MDMin: 130 11:43:28 -1088.976647 0.0091 MDMin: 131 11:43:28 -1088.976649 0.0179 MDMin: 132 11:43:28 -1088.976649 0.0153 MDMin: 133 11:43:28 -1088.976650 0.0052 MDMin: 134 11:43:28 -1088.976651 0.0094 MDMin: 135 11:43:28 -1088.976652 0.0167 MDMin: 136 11:43:28 -1088.976653 0.0136 MDMin: 137 11:43:28 -1088.976653 0.0057 MDMin: 138 11:43:29 -1088.976654 0.0097 MDMin: 139 11:43:29 -1088.976655 0.0153 MDMin: 140 11:43:29 -1088.976655 0.0141 MDMin: 141 11:43:29 -1088.976656 0.0061 MDMin: 142 11:43:29 -1088.976657 0.0091 MDMin: 143 11:43:29 -1088.976658 0.0137 MDMin: 144 11:43:29 -1088.976658 0.0135 MDMin: 145 11:43:30 -1088.976659 0.0069 MDMin: 146 11:43:30 -1088.976659 0.0090 MDMin: 147 11:43:30 -1088.976660 0.0120 MDMin: 148 11:43:30 -1088.976661 0.0106 MDMin: 149 11:43:30 -1088.976661 0.0074 MDMin: 150 11:43:30 -1088.976662 0.0085 MDMin: 151 11:43:30 -1088.976662 0.0107 MDMin: 152 11:43:30 -1088.976663 0.0125 MDMin: 153 11:43:30 -1088.976663 0.0082 MDMin: 154 11:43:31 -1088.976664 0.0087 MDMin: 155 11:43:31 -1088.976665 0.0092 MDMin: 156 11:43:31 -1088.976665 0.0090 MDMin: 157 11:43:31 -1088.976666 0.0082 MDMin: 158 11:43:31 -1088.976666 0.0084 MDMin: 159 11:43:31 -1088.976667 0.0087 MDMin: 160 11:43:31 -1088.976667 0.0109 MDMin: 161 11:43:31 -1088.976668 0.0086 MDMin: 162 11:43:31 -1088.976668 0.0087 MDMin: 163 11:43:32 -1088.976669 0.0077 MDMin: 164 11:43:32 -1088.976669 0.0073 MDMin: 165 11:43:32 -1088.976670 0.0079 MDMin: 166 11:43:32 -1088.976670 0.0107 MDMin: 167 11:43:32 -1088.976670 0.0083 MDMin: 168 11:43:32 -1088.976671 0.0079 MDMin: 169 11:43:32 -1088.976671 0.0068 MDMin: 170 11:43:33 -1088.976672 0.0068 MDMin: 171 11:43:33 -1088.976672 0.0075 MDMin: 172 11:43:33 -1088.976673 0.0077 MDMin: 173 11:43:33 -1088.976673 0.0070 MDMin: 174 11:43:33 -1088.976673 0.0092 MDMin: 175 11:43:33 -1088.976674 0.0077 MDMin: 176 11:43:33 -1088.976674 0.0082 MDMin: 177 11:43:33 -1088.976675 0.0063 MDMin: 178 11:43:33 -1088.976675 0.0054 MDMin: 179 11:43:34 -1088.976675 0.0065 MDMin: 180 11:43:34 -1088.976676 0.0074 MDMin: 181 11:43:34 -1088.976676 0.0067 MDMin: 182 11:43:34 -1088.976676 0.0086 MDMin: 183 11:43:34 -1088.976677 0.0069 MDMin: 184 11:43:34 -1088.976677 0.0078 MDMin: 185 11:43:34 -1088.976678 0.0059 MDMin: 186 11:43:34 -1088.976678 0.0076 MDMin: 187 11:43:34 -1088.976679 0.0064 MDMin: 188 11:43:35 -1088.976679 0.0079 MDMin: 189 11:43:35 -1088.976679 0.0058 MDMin: 190 11:43:35 -1088.976679 0.0071 MDMin: 191 11:43:35 -1088.976680 0.0058 MDMin: 192 11:43:35 -1088.976680 0.0075 MDMin: 193 11:43:35 -1088.976681 0.0057 MDMin: 194 11:43:35 -1088.976681 0.0069 MDMin: 195 11:43:35 -1088.976681 0.0054 MDMin: 196 11:43:36 -1088.976682 0.0037 MDMin: 197 11:43:36 -1088.976682 0.0044 MDMin: 198 11:43:36 -1088.976682 0.0054 MDMin: 199 11:43:36 -1088.976683 0.0054 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1088.970502 Iterations: 16 Function evaluations: 32 Formation Energy: 1.44454020587 Migration Energy: 1.20793900723 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:43:38 -1886.329271 1.5781 MDMin: 1 11:43:38 -1886.513434 1.1352 MDMin: 2 11:43:38 -1886.748874 0.3054 MDMin: 3 11:43:38 -1886.818663 0.1778 MDMin: 4 11:43:39 -1886.833621 0.1188 MDMin: 5 11:43:39 -1886.840835 0.0615 MDMin: 6 11:43:39 -1886.846366 0.0714 MDMin: 7 11:43:39 -1886.850802 0.2202 MDMin: 8 11:43:39 -1886.852528 0.1735 MDMin: 9 11:43:40 -1886.853153 0.0314 MDMin: 10 11:43:40 -1886.854685 0.0383 MDMin: 11 11:43:40 -1886.856561 0.0973 MDMin: 12 11:43:40 -1886.857818 0.1720 MDMin: 13 11:43:40 -1886.858127 0.0273 MDMin: 14 11:43:40 -1886.858941 0.0434 MDMin: 15 11:43:41 -1886.859712 0.0693 MDMin: 16 11:43:41 -1886.860095 0.0453 MDMin: 17 11:43:41 -1886.860388 0.0210 MDMin: 18 11:43:41 -1886.860821 0.0269 MDMin: 19 11:43:41 -1886.861317 0.0408 MDMin: 20 11:43:42 -1886.861631 0.0493 MDMin: 21 11:43:42 -1886.861789 0.0118 MDMin: 22 11:43:42 -1886.862065 0.0143 MDMin: 23 11:43:42 -1886.862459 0.0253 MDMin: 24 11:43:42 -1886.862744 0.0560 MDMin: 25 11:43:43 -1886.862841 0.0084 MDMin: 26 11:43:43 -1886.863033 0.0077 MDMin: 27 11:43:43 -1886.863297 0.0113 MDMin: 28 11:43:43 -1886.863529 0.0226 MDMin: 29 11:43:43 -1886.863606 0.0076 MDMin: 30 11:43:44 -1886.863709 0.0061 MDMin: 31 11:43:44 -1886.863864 0.0084 MDMin: 32 11:43:44 -1886.864026 0.0150 MDMin: 33 11:43:44 -1886.864113 0.0131 MDMin: 34 11:43:44 -1886.864166 0.0048 MDMin: 35 11:43:44 -1886.864269 0.0045 MDMin: 36 11:43:45 -1886.864412 0.0075 MDMin: 37 11:43:45 -1886.864571 0.0173 MDMin: 38 11:43:45 -1886.864630 0.0130 MDMin: 39 11:43:45 -1886.864658 0.0037 MDMin: 40 11:43:45 -1886.864731 0.0037 MDMin: 41 11:43:46 -1886.864840 0.0072 MDMin: 42 11:43:46 -1886.864942 0.0152 MDMin: 43 11:43:46 -1886.864983 0.0085 MDMin: 44 11:43:46 -1886.865014 0.0029 MDMin: 45 11:43:46 -1886.865074 0.0031 MDMin: 46 11:43:47 -1886.865157 0.0050 MDMin: 47 11:43:47 -1886.865243 0.0143 MDMin: 48 11:43:47 -1886.865276 0.0069 MDMin: 49 11:43:47 -1886.865295 0.0023 MDMin: 50 11:43:47 -1886.865340 0.0022 MDMin: 51 11:43:47 -1886.865405 0.0025 MDMin: 52 11:43:48 -1886.865488 0.0039 MDMin: 53 11:43:48 -1886.865572 0.0133 MDMin: 54 11:43:48 -1886.865595 0.0064 MDMin: 55 11:43:48 -1886.865604 0.0029 MDMin: 56 11:43:48 -1886.865632 0.0031 MDMin: 57 11:43:49 -1886.865669 0.0050 MDMin: 58 11:43:49 -1886.865703 0.0081 MDMin: 59 11:43:49 -1886.865718 0.0030 MDMin: 60 11:43:49 -1886.865738 0.0028 MDMin: 61 11:43:49 -1886.865765 0.0042 MDMin: 62 11:43:49 -1886.865793 0.0084 MDMin: 63 11:43:50 -1886.865809 0.0046 MDMin: 64 11:43:50 -1886.865822 0.0029 MDMin: 65 11:43:50 -1886.865842 0.0031 MDMin: 66 11:43:50 -1886.865866 0.0063 MDMin: 67 11:43:50 -1886.865881 0.0063 MDMin: 68 11:43:51 -1886.865892 0.0022 MDMin: 69 11:43:51 -1886.865907 0.0026 MDMin: 70 11:43:51 -1886.865928 0.0045 MDMin: 71 11:43:51 -1886.865947 0.0072 MDMin: 72 11:43:51 -1886.865956 0.0025 MDMin: 73 11:43:52 -1886.865967 0.0023 MDMin: 74 11:43:52 -1886.865984 0.0034 MDMin: 75 11:43:52 -1886.866000 0.0058 MDMin: 76 11:43:52 -1886.866009 0.0036 MDMin: 77 11:43:52 -1886.866018 0.0021 MDMin: 78 11:43:52 -1886.866029 0.0024 MDMin: 79 11:43:53 -1886.866044 0.0040 MDMin: 80 11:43:53 -1886.866055 0.0044 MDMin: 81 11:43:53 -1886.866060 0.0020 MDMin: 82 11:43:53 -1886.866070 0.0017 MDMin: 83 11:43:53 -1886.866083 0.0030 MDMin: 84 11:43:54 -1886.866095 0.0041 MDMin: 85 11:43:54 -1886.866101 0.0021 MDMin: 86 11:43:54 -1886.866108 0.0019 MDMin: 87 11:43:54 -1886.866117 0.0024 MDMin: 88 11:43:54 -1886.866128 0.0033 MDMin: 89 11:43:55 -1886.866133 0.0027 MDMin: 90 11:43:55 -1886.866138 0.0014 MDMin: 91 11:43:55 -1886.866145 0.0021 MDMin: 92 11:43:55 -1886.866154 0.0026 MDMin: 93 11:43:55 -1886.866162 0.0031 MDMin: 94 11:43:55 -1886.866165 0.0014 MDMin: 95 11:43:56 -1886.866171 0.0019 MDMin: 96 11:43:56 -1886.866178 0.0022 MDMin: 97 11:43:56 -1886.866186 0.0030 MDMin: 98 11:43:56 -1886.866189 0.0022 MDMin: 99 11:43:56 -1886.866193 0.0014 MDMin: 100 11:43:57 -1886.866199 0.0021 MDMin: 101 11:43:57 -1886.866205 0.0023 MDMin: 102 11:43:57 -1886.866210 0.0022 MDMin: 103 11:43:57 -1886.866213 0.0020 MDMin: 104 11:43:57 -1886.866217 0.0016 MDMin: 105 11:43:57 -1886.866222 0.0021 MDMin: 106 11:43:58 -1886.866227 0.0022 MDMin: 107 11:43:58 -1886.866230 0.0015 MDMin: 108 11:43:58 -1886.866233 0.0020 MDMin: 109 11:43:58 -1886.866237 0.0020 MDMin: 110 11:43:58 -1886.866241 0.0028 MDMin: 111 11:43:59 -1886.866244 0.0022 MDMin: 112 11:43:59 -1886.866246 0.0019 MDMin: 113 11:43:59 -1886.866249 0.0021 MDMin: 114 11:43:59 -1886.866253 0.0026 MDMin: 115 11:43:59 -1886.866255 0.0024 MDMin: 116 11:43:59 -1886.866258 0.0016 MDMin: 117 11:44:00 -1886.866260 0.0019 MDMin: 118 11:44:00 -1886.866263 0.0018 MDMin: 119 11:44:00 -1886.866265 0.0020 MDMin: 120 11:44:00 -1886.866268 0.0016 MDMin: 121 11:44:00 -1886.866270 0.0017 MDMin: 122 11:44:00 -1886.866272 0.0018 MDMin: 123 11:44:01 -1886.866275 0.0014 MDMin: 124 11:44:01 -1886.866276 0.0022 MDMin: 125 11:44:01 -1886.866279 0.0014 MDMin: 126 11:44:01 -1886.866280 0.0019 MDMin: 127 11:44:01 -1886.866283 0.0017 MDMin: 128 11:44:01 -1886.866285 0.0018 MDMin: 129 11:44:02 -1886.866287 0.0016 MDMin: 130 11:44:02 -1886.866289 0.0017 MDMin: 131 11:44:02 -1886.866290 0.0017 MDMin: 132 11:44:02 -1886.866292 0.0011 MDMin: 133 11:44:02 -1886.866293 0.0022 MDMin: 134 11:44:02 -1886.866295 0.0013 MDMin: 135 11:44:03 -1886.866296 0.0019 MDMin: 136 11:44:03 -1886.866298 0.0011 MDMin: 137 11:44:03 -1886.866299 0.0022 MDMin: 138 11:44:03 -1886.866301 0.0014 MDMin: 139 11:44:03 -1886.866302 0.0018 MDMin: 140 11:44:03 -1886.866304 0.0017 MDMin: 141 11:44:04 -1886.866305 0.0019 MDMin: 142 11:44:04 -1886.866307 0.0017 MDMin: 143 11:44:04 -1886.866308 0.0010 Optimization terminated successfully. Current function value: 1886.860149 Iterations: 15 Function evaluations: 30 Formation Energy: 1.44417876561 Migration Energy: 1.21175701124 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 11:44:06 -2999.872099 1.5783 MDMin: 1 11:44:07 -3000.056341 1.1354 MDMin: 2 11:44:07 -3000.291862 0.3056 MDMin: 3 11:44:07 -3000.361250 0.1794 MDMin: 4 11:44:08 -3000.375983 0.1134 MDMin: 5 11:44:08 -3000.382853 0.0609 MDMin: 6 11:44:08 -3000.388105 0.0667 MDMin: 7 11:44:08 -3000.392249 0.1934 MDMin: 8 11:44:09 -3000.393888 0.1500 MDMin: 9 11:44:09 -3000.394569 0.0262 MDMin: 10 11:44:09 -3000.396045 0.0267 MDMin: 11 11:44:09 -3000.397885 0.0531 MDMin: 12 11:44:10 -3000.399370 0.1089 MDMin: 13 11:44:10 -3000.399728 0.0262 MDMin: 14 11:44:10 -3000.400372 0.0405 MDMin: 15 11:44:10 -3000.401088 0.0687 MDMin: 16 11:44:11 -3000.401572 0.0745 MDMin: 17 11:44:11 -3000.401836 0.0203 MDMin: 18 11:44:11 -3000.402240 0.0252 MDMin: 19 11:44:11 -3000.402731 0.0516 MDMin: 20 11:44:12 -3000.403095 0.0742 MDMin: 21 11:44:12 -3000.403251 0.0141 MDMin: 22 11:44:12 -3000.403524 0.0164 MDMin: 23 11:44:12 -3000.403884 0.0313 MDMin: 24 11:44:13 -3000.404193 0.0629 MDMin: 25 11:44:13 -3000.404295 0.0093 MDMin: 26 11:44:13 -3000.404470 0.0099 MDMin: 27 11:44:14 -3000.404711 0.0177 MDMin: 28 11:44:14 -3000.404955 0.0360 MDMin: 29 11:44:14 -3000.405045 0.0174 MDMin: 30 11:44:14 -3000.405126 0.0073 MDMin: 31 11:44:15 -3000.405262 0.0100 MDMin: 32 11:44:15 -3000.405444 0.0193 MDMin: 33 11:44:15 -3000.405567 0.0342 MDMin: 34 11:44:15 -3000.405614 0.0051 MDMin: 35 11:44:16 -3000.405708 0.0047 MDMin: 36 11:44:16 -3000.405856 0.0054 MDMin: 37 11:44:16 -3000.406018 0.0200 MDMin: 38 11:44:17 -3000.406129 0.0483 MDMin: 39 11:44:17 -3000.406150 0.0164 MDMin: 40 11:44:17 -3000.406222 0.0249 MDMin: 41 11:44:17 -3000.406255 0.0059 MDMin: 42 11:44:18 -3000.406306 0.0060 MDMin: 43 11:44:18 -3000.406375 0.0105 MDMin: 44 11:44:18 -3000.406441 0.0198 MDMin: 45 11:44:19 -3000.406470 0.0068 MDMin: 46 11:44:19 -3000.406504 0.0047 MDMin: 47 11:44:19 -3000.406553 0.0067 MDMin: 48 11:44:19 -3000.406609 0.0120 MDMin: 49 11:44:20 -3000.406639 0.0084 MDMin: 50 11:44:20 -3000.406662 0.0033 MDMin: 51 11:44:20 -3000.406700 0.0040 MDMin: 52 11:44:20 -3000.406749 0.0069 MDMin: 53 11:44:21 -3000.406790 0.0100 MDMin: 54 11:44:21 -3000.406809 0.0030 MDMin: 55 11:44:21 -3000.406837 0.0030 MDMin: 56 11:44:21 -3000.406880 0.0055 MDMin: 57 11:44:22 -3000.406923 0.0096 MDMin: 58 11:44:22 -3000.406942 0.0053 MDMin: 59 11:44:22 -3000.406961 0.0028 MDMin: 60 11:44:23 -3000.406989 0.0038 MDMin: 61 11:44:23 -3000.407028 0.0065 MDMin: 62 11:44:23 -3000.407054 0.0090 MDMin: 63 11:44:23 -3000.407067 0.0019 MDMin: 64 11:44:24 -3000.407090 0.0021 MDMin: 65 11:44:24 -3000.407124 0.0037 MDMin: 66 11:44:24 -3000.407160 0.0089 MDMin: 67 11:44:24 -3000.407176 0.0047 MDMin: 68 11:44:25 -3000.407186 0.0018 MDMin: 69 11:44:25 -3000.407207 0.0019 MDMin: 70 11:44:25 -3000.407237 0.0034 MDMin: 71 11:44:26 -3000.407267 0.0094 MDMin: 72 11:44:26 -3000.407280 0.0042 MDMin: 73 11:44:26 -3000.407290 0.0014 MDMin: 74 11:44:26 -3000.407306 0.0021 MDMin: 75 11:44:27 -3000.407332 0.0037 MDMin: 76 11:44:27 -3000.407355 0.0083 MDMin: 77 11:44:27 -3000.407365 0.0025 MDMin: 78 11:44:28 -3000.407375 0.0020 MDMin: 79 11:44:28 -3000.407392 0.0028 MDMin: 80 11:44:28 -3000.407411 0.0059 MDMin: 81 11:44:29 -3000.407424 0.0050 MDMin: 82 11:44:29 -3000.407430 0.0018 MDMin: 83 11:44:29 -3000.407443 0.0019 MDMin: 84 11:44:29 -3000.407460 0.0028 MDMin: 85 11:44:30 -3000.407478 0.0060 MDMin: 86 11:44:30 -3000.407487 0.0026 MDMin: 87 11:44:30 -3000.407493 0.0017 MDMin: 88 11:44:30 -3000.407505 0.0020 MDMin: 89 11:44:31 -3000.407519 0.0041 MDMin: 90 11:44:31 -3000.407529 0.0054 MDMin: 91 11:44:31 -3000.407535 0.0015 MDMin: 92 11:44:31 -3000.407543 0.0018 MDMin: 93 11:44:32 -3000.407555 0.0034 MDMin: 94 11:44:32 -3000.407567 0.0060 MDMin: 95 11:44:32 -3000.407572 0.0023 MDMin: 96 11:44:32 -3000.407578 0.0018 MDMin: 97 11:44:33 -3000.407587 0.0026 MDMin: 98 11:44:33 -3000.407597 0.0042 MDMin: 99 11:44:33 -3000.407604 0.0033 MDMin: 100 11:44:33 -3000.407608 0.0016 MDMin: 101 11:44:34 -3000.407615 0.0018 MDMin: 102 11:44:34 -3000.407624 0.0030 MDMin: 103 11:44:34 -3000.407632 0.0039 MDMin: 104 11:44:35 -3000.407636 0.0016 MDMin: 105 11:44:35 -3000.407641 0.0018 MDMin: 106 11:44:35 -3000.407649 0.0024 MDMin: 107 11:44:35 -3000.407656 0.0035 MDMin: 108 11:44:36 -3000.407661 0.0023 MDMin: 109 11:44:36 -3000.407665 0.0019 MDMin: 110 11:44:36 -3000.407671 0.0018 MDMin: 111 11:44:37 -3000.407677 0.0027 MDMin: 112 11:44:37 -3000.407683 0.0026 MDMin: 113 11:44:37 -3000.407686 0.0016 MDMin: 114 11:44:37 -3000.407691 0.0017 MDMin: 115 11:44:38 -3000.407696 0.0023 MDMin: 116 11:44:38 -3000.407701 0.0034 MDMin: 117 11:44:38 -3000.407704 0.0020 MDMin: 118 11:44:39 -3000.407708 0.0017 MDMin: 119 11:44:39 -3000.407712 0.0026 MDMin: 120 11:44:39 -3000.407716 0.0034 MDMin: 121 11:44:40 -3000.407720 0.0024 MDMin: 122 11:44:40 -3000.407722 0.0017 MDMin: 123 11:44:40 -3000.407726 0.0021 MDMin: 124 11:44:40 -3000.407730 0.0029 MDMin: 125 11:44:41 -3000.407733 0.0024 MDMin: 126 11:44:41 -3000.407736 0.0020 MDMin: 127 11:44:41 -3000.407739 0.0016 MDMin: 128 11:44:42 -3000.407742 0.0020 MDMin: 129 11:44:42 -3000.407746 0.0019 MDMin: 130 11:44:42 -3000.407748 0.0016 MDMin: 131 11:44:43 -3000.407751 0.0016 MDMin: 132 11:44:43 -3000.407754 0.0018 MDMin: 133 11:44:43 -3000.407757 0.0018 MDMin: 134 11:44:43 -3000.407760 0.0017 MDMin: 135 11:44:44 -3000.407762 0.0016 MDMin: 136 11:44:44 -3000.407765 0.0017 MDMin: 137 11:44:44 -3000.407768 0.0018 MDMin: 138 11:44:45 -3000.407771 0.0017 MDMin: 139 11:44:45 -3000.407773 0.0016 MDMin: 140 11:44:45 -3000.407775 0.0017 MDMin: 141 11:44:46 -3000.407778 0.0018 MDMin: 142 11:44:46 -3000.407780 0.0016 MDMin: 143 11:44:46 -3000.407782 0.0022 MDMin: 144 11:44:46 -3000.407784 0.0013 MDMin: 145 11:44:47 -3000.407786 0.0020 MDMin: 146 11:44:47 -3000.407788 0.0013 MDMin: 147 11:44:47 -3000.407789 0.0021 MDMin: 148 11:44:48 -3000.407792 0.0017 MDMin: 149 11:44:48 -3000.407793 0.0019 MDMin: 150 11:44:48 -3000.407795 0.0019 MDMin: 151 11:44:49 -3000.407796 0.0020 MDMin: 152 11:44:49 -3000.407798 0.0018 MDMin: 153 11:44:49 -3000.407799 0.0019 MDMin: 154 11:44:49 -3000.407801 0.0016 MDMin: 155 11:44:50 -3000.407802 0.0020 MDMin: 156 11:44:50 -3000.407804 0.0017 MDMin: 157 11:44:50 -3000.407805 0.0017 MDMin: 158 11:44:51 -3000.407806 0.0016 MDMin: 159 11:44:51 -3000.407808 0.0017 MDMin: 160 11:44:51 -3000.407809 0.0016 MDMin: 161 11:44:52 -3000.407811 0.0016 MDMin: 162 11:44:52 -3000.407812 0.0016 MDMin: 163 11:44:52 -3000.407813 0.0017 MDMin: 164 11:44:52 -3000.407815 0.0017 MDMin: 165 11:44:53 -3000.407816 0.0016 MDMin: 166 11:44:53 -3000.407817 0.0016 MDMin: 167 11:44:53 -3000.407819 0.0010 Optimization terminated successfully. Current function value: 3000.401643 Iterations: 15 Function evaluations: 30 Formation Energy: 1.44400027573 Migration Energy: 1.21356302009 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.2079390072267415, 1.4445402058711352] [6, 1.2117570112429803, 1.444178765609422] [7, 1.2135630200864398, 1.4440002757305592] [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: [1.2079390072267415, 1.2117570112429803] Fitting Results: (array([ 1.21700152, -1.13281438]), 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: [1.2117570112429803, 1.2135630200864398] Fitting Results: (array([ 1.21663466, -1.05357152]), 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: [1.2079390072267415, 1.2117570112429803, 1.2135630200864398] Fitting Results: (array([ 1.21683706, -1.10981303]), array([5.22031843e-09]), 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: [1.4445402058711352, 1.444178765609422] Fitting Results: (array([1.44368228, 0.10724052]), 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: [1.444178765609422, 1.4440002757305592] Fitting Results: (array([1.4436967 , 0.10412565]), 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: [1.4445402058711352, 1.444178765609422, 1.4440002757305592] Fitting Results: (array([1.44368875, 0.10633638]), array([8.06593114e-12]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.2166346571745283, 0.0002027665165294684] Vacancy Formation Energy: [1.443696702393281, 1.1725918053262018e-05] FIRE Uncertainty: 8.6139771156e-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" 1.2166346571745283 "source-unit" "eV" "source-std-uncert-value" 0.0002027665165294684 } "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" 2.48884522211 "source-unit" "angstrom" } "host-b" { "source-value" 2.4888452221099997 "source-unit" "angstrom" } "host-c" { "source-value" 4.16059852319 "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" 1.443696702393281 "source-unit" "eV" "source-std-uncert-value" 1.1725918053262018e-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" 2.48884522211 "source-unit" "angstrom" } "host-b" { "source-value" 2.4888452221099997 "source-unit" "angstrom" } "host-c" { "source-value" 4.16059852319 "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" -8.768056077817654 "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" 2.48884522211 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.4888452221099997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.16059852319 "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" ] } } ]