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: Zn LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 hcp [2.3730509845304883, 3.875253322959656] 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 17:17:43 -392.594365 5.9891 MDMin: 1 17:17:48 -394.094278 1.3252 MDMin: 2 17:17:51 -394.309386 1.4875 MDMin: 3 17:17:54 -394.336093 0.5787 MDMin: 4 17:17:56 -394.360158 0.6898 MDMin: 5 17:17:59 -394.366029 0.2769 MDMin: 6 17:18:01 -394.374601 0.3354 MDMin: 7 17:18:02 -394.376630 0.1270 MDMin: 8 17:18:04 -394.381168 0.1757 MDMin: 9 17:18:06 -394.382753 0.0488 MDMin: 10 17:18:07 -394.385420 0.0681 MDMin: 11 17:18:08 -394.387993 0.2717 MDMin: 12 17:18:10 -394.388865 0.4249 MDMin: 13 17:18:13 -394.389289 0.1288 MDMin: 14 17:18:17 -394.389949 0.1906 MDMin: 15 17:18:19 -394.390603 0.3126 MDMin: 16 17:18:21 -394.391013 0.2534 MDMin: 17 17:18:23 -394.391314 0.1183 MDMin: 18 17:18:25 -394.391729 0.1348 MDMin: 19 17:18:27 -394.392185 0.2118 MDMin: 20 17:18:28 -394.392494 0.1814 MDMin: 21 17:18:31 -394.392718 0.0801 MDMin: 22 17:18:33 -394.393039 0.1002 MDMin: 23 17:18:35 -394.393410 0.1724 MDMin: 24 17:18:37 -394.393652 0.1630 MDMin: 25 17:18:40 -394.393818 0.0652 MDMin: 26 17:18:43 -394.394077 0.0864 MDMin: 27 17:18:45 -394.394383 0.1628 MDMin: 28 17:18:48 -394.394572 0.1539 MDMin: 29 17:18:51 -394.394695 0.0508 MDMin: 30 17:18:55 -394.394909 0.0736 MDMin: 31 17:18:58 -394.395167 0.1543 MDMin: 32 17:19:02 -394.395315 0.1428 MDMin: 33 17:19:05 -394.395405 0.0403 MDMin: 34 17:19:09 -394.395574 0.0676 MDMin: 35 17:19:13 -394.395774 0.1615 MDMin: 36 17:19:18 -394.395882 0.1547 MDMin: 37 17:19:21 -394.395948 0.0386 MDMin: 38 17:19:26 -394.396079 0.0606 MDMin: 39 17:19:29 -394.396248 0.1493 MDMin: 40 17:19:32 -394.396341 0.1567 MDMin: 41 17:19:34 -394.396394 0.0317 MDMin: 42 17:19:37 -394.396499 0.0468 MDMin: 43 17:19:40 -394.396644 0.1206 MDMin: 44 17:19:43 -394.396727 0.1434 MDMin: 45 17:19:46 -394.396771 0.0319 MDMin: 46 17:19:49 -394.396850 0.0402 MDMin: 47 17:19:51 -394.396965 0.0969 MDMin: 48 17:19:54 -394.397037 0.1250 MDMin: 49 17:19:57 -394.397076 0.0369 MDMin: 50 17:20:00 -394.397134 0.0358 MDMin: 51 17:20:02 -394.397223 0.0781 MDMin: 52 17:20:05 -394.397286 0.1092 MDMin: 53 17:20:07 -394.397321 0.0441 MDMin: 54 17:20:10 -394.397363 0.0303 MDMin: 55 17:20:12 -394.397433 0.0599 MDMin: 56 17:20:13 -394.397492 0.0988 MDMin: 57 17:20:14 -394.397525 0.0540 MDMin: 58 17:20:16 -394.397554 0.0213 MDMin: 59 17:20:17 -394.397611 0.0405 MDMin: 60 17:20:18 -394.397674 0.0918 MDMin: 61 17:20:19 -394.397705 0.0702 MDMin: 62 17:20:20 -394.397725 0.0105 MDMin: 63 17:20:21 -394.397775 0.0211 MDMin: 64 17:20:23 -394.397845 0.0711 MDMin: 65 17:20:26 -394.397880 0.0988 MDMin: 66 17:20:30 -394.397896 0.0143 MDMin: 67 17:20:33 -394.397928 0.0192 MDMin: 68 17:20:36 -394.397978 0.0529 MDMin: 69 17:20:38 -394.398010 0.0834 MDMin: 70 17:20:41 -394.398025 0.0232 MDMin: 71 17:20:44 -394.398045 0.0167 MDMin: 72 17:20:45 -394.398080 0.0363 MDMin: 73 17:20:48 -394.398111 0.0705 MDMin: 74 17:20:51 -394.398127 0.0363 MDMin: 75 17:20:55 -394.398139 0.0081 MDMin: 76 17:20:58 -394.398168 0.0162 MDMin: 77 17:21:01 -394.398208 0.0553 MDMin: 78 17:21:03 -394.398227 0.0654 MDMin: 79 17:21:06 -394.398236 0.0096 MDMin: 80 17:21:08 -394.398256 0.0135 MDMin: 81 17:21:10 -394.398286 0.0398 MDMin: 82 17:21:13 -394.398304 0.0590 MDMin: 83 17:21:15 -394.398312 0.0139 MDMin: 84 17:21:18 -394.398326 0.0127 MDMin: 85 17:21:21 -394.398348 0.0301 MDMin: 86 17:21:23 -394.398365 0.0493 MDMin: 87 17:21:26 -394.398373 0.0200 MDMin: 88 17:21:30 -394.398382 0.0094 MDMin: 89 17:21:31 -394.398400 0.0194 MDMin: 90 17:21:32 -394.398418 0.0436 MDMin: 91 17:21:32 -394.398427 0.0298 MDMin: 92 17:21:33 -394.398433 0.0042 MDMin: 93 17:21:34 -394.398448 0.0086 MDMin: 94 17:21:36 -394.398471 0.0307 MDMin: 95 17:21:38 -394.398483 0.0475 MDMin: 96 17:21:40 -394.398488 0.0067 MDMin: 97 17:21:42 -394.398498 0.0082 MDMin: 98 17:21:44 -394.398514 0.0223 MDMin: 99 17:21:47 -394.398525 0.0383 MDMin: 100 17:21:50 -394.398530 0.0121 MDMin: 101 17:21:53 -394.398536 0.0062 MDMin: 102 17:21:54 -394.398548 0.0132 MDMin: 103 17:21:57 -394.398561 0.0321 MDMin: 104 17:21:58 -394.398567 0.0212 MDMin: 105 17:21:59 -394.398571 0.0031 MDMin: 106 17:22:01 -394.398581 0.0060 MDMin: 107 17:22:03 -394.398597 0.0217 MDMin: 108 17:22:05 -394.398605 0.0331 MDMin: 109 17:22:07 -394.398609 0.0047 MDMin: 110 17:22:10 -394.398616 0.0057 MDMin: 111 17:22:12 -394.398627 0.0159 MDMin: 112 17:22:13 -394.398635 0.0267 MDMin: 113 17:22:16 -394.398639 0.0084 MDMin: 114 17:22:19 -394.398643 0.0044 MDMin: 115 17:22:22 -394.398652 0.0096 MDMin: 116 17:22:25 -394.398661 0.0225 MDMin: 117 17:22:29 -394.398665 0.0145 MDMin: 118 17:22:30 -394.398668 0.0021 MDMin: 119 17:22:33 -394.398676 0.0042 MDMin: 120 17:22:36 -394.398688 0.0152 MDMin: 121 17:22:39 -394.398694 0.0236 MDMin: 122 17:22:41 -394.398697 0.0034 MDMin: 123 17:22:44 -394.398702 0.0040 MDMin: 124 17:22:47 -394.398711 0.0111 MDMin: 125 17:22:49 -394.398717 0.0190 MDMin: 126 17:22:52 -394.398720 0.0062 MDMin: 127 17:22:55 -394.398724 0.0030 MDMin: 128 17:22:58 -394.398731 0.0065 MDMin: 129 17:23:00 -394.398738 0.0160 MDMin: 130 17:23:03 -394.398742 0.0110 MDMin: 131 17:23:06 -394.398744 0.0016 MDMin: 132 17:23:09 -394.398750 0.0032 MDMin: 133 17:23:12 -394.398760 0.0109 MDMin: 134 17:23:14 -394.398765 0.0164 MDMin: 135 17:23:15 -394.398767 0.0024 MDMin: 136 17:23:17 -394.398771 0.0030 MDMin: 137 17:23:19 -394.398779 0.0081 MDMin: 138 17:23:22 -394.398784 0.0136 MDMin: 139 17:23:24 -394.398786 0.0041 MDMin: 140 17:23:26 -394.398789 0.0024 MDMin: 141 17:23:28 -394.398795 0.0051 MDMin: 142 17:23:31 -394.398801 0.0115 MDMin: 143 17:23:33 -394.398804 0.0070 MDMin: 144 17:23:36 -394.398806 0.0013 MDMin: 145 17:23:38 -394.398812 0.0021 MDMin: 146 17:23:41 -394.398820 0.0077 MDMin: 147 17:23:44 -394.398825 0.0124 MDMin: 148 17:23:47 -394.398827 0.0019 MDMin: 149 17:23:50 -394.398830 0.0020 MDMin: 150 17:23:52 -394.398836 0.0054 MDMin: 151 17:23:54 -394.398841 0.0098 MDMin: 152 17:23:57 -394.398843 0.0036 MDMin: 153 17:23:59 -394.398846 0.0013 MDMin: 154 17:24:02 -394.398851 0.0028 MDMin: 155 17:24:04 -394.398857 0.0079 MDMin: 156 17:24:07 -394.398860 0.0069 MDMin: 157 17:24:09 -394.398862 0.0012 MDMin: 158 17:24:10 -394.398866 0.0018 MDMin: 159 17:24:10 -394.398873 0.0056 MDMin: 160 17:24:11 -394.398877 0.0080 MDMin: 161 17:24:13 -394.398878 0.0014 MDMin: 162 17:24:13 -394.398882 0.0017 MDMin: 163 17:24:14 -394.398887 0.0044 MDMin: 164 17:24:15 -394.398891 0.0069 MDMin: 165 17:24:16 -394.398893 0.0020 MDMin: 166 17:24:17 -394.398896 0.0015 MDMin: 167 17:24:17 -394.398900 0.0032 MDMin: 168 17:24:19 -394.398905 0.0059 MDMin: 169 17:24:20 -394.398907 0.0030 MDMin: 170 17:24:22 -394.398909 0.0011 MDMin: 171 17:24:23 -394.398913 0.0017 MDMin: 172 17:24:25 -394.398919 0.0050 MDMin: 173 17:24:26 -394.398921 0.0050 MDMin: 174 17:24:28 -394.398923 0.0011 MDMin: 175 17:24:30 -394.398927 0.0013 MDMin: 176 17:24:31 -394.398932 0.0037 MDMin: 177 17:24:33 -394.398936 0.0054 MDMin: 178 17:24:34 -394.398937 0.0012 MDMin: 179 17:24:35 -394.398940 0.0013 MDMin: 180 17:24:37 -394.398945 0.0030 MDMin: 181 17:24:38 -394.398948 0.0046 MDMin: 182 17:24:39 -394.398950 0.0016 MDMin: 183 17:24:40 -394.398952 0.0012 MDMin: 184 17:24:41 -394.398956 0.0021 MDMin: 185 17:24:42 -394.398960 0.0041 MDMin: 186 17:24:44 -394.398962 0.0023 MDMin: 187 17:24:46 -394.398964 0.0010 MDMin: 188 17:24:48 -394.398967 0.0012 MDMin: 189 17:24:51 -394.398973 0.0034 MDMin: 190 17:24:52 -394.398975 0.0038 MDMin: 191 17:24:54 -394.398977 0.0010 Optimization terminated successfully. Current function value: 394.392170 Iterations: 15 Function evaluations: 30 Formation Energy: 1.574289480095615 Migration Energy: 1.1930991380545493 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:25:06 -682.884313 5.9960 MDMin: 1 17:25:09 -684.386270 1.3249 MDMin: 2 17:25:11 -684.599931 1.4885 MDMin: 3 17:25:13 -684.628057 0.5789 MDMin: 4 17:25:14 -684.651121 0.6913 MDMin: 5 17:25:15 -684.657178 0.2761 MDMin: 6 17:25:17 -684.665153 0.3313 MDMin: 7 17:25:18 -684.667202 0.1244 MDMin: 8 17:25:21 -684.671537 0.1718 MDMin: 9 17:25:23 -684.673055 0.0438 MDMin: 10 17:25:26 -684.675747 0.0579 MDMin: 11 17:25:28 -684.678385 0.2682 MDMin: 12 17:25:29 -684.679305 0.4407 MDMin: 13 17:25:31 -684.679742 0.1338 MDMin: 14 17:25:33 -684.680403 0.1898 MDMin: 15 17:25:37 -684.681072 0.3083 MDMin: 16 17:25:38 -684.681501 0.2571 MDMin: 17 17:25:40 -684.681813 0.1239 MDMin: 18 17:25:41 -684.682228 0.1350 MDMin: 19 17:25:43 -684.682691 0.2078 MDMin: 20 17:25:45 -684.683010 0.1833 MDMin: 21 17:25:48 -684.683241 0.0848 MDMin: 22 17:25:51 -684.683557 0.1001 MDMin: 23 17:25:53 -684.683924 0.1670 MDMin: 24 17:25:54 -684.684169 0.1614 MDMin: 25 17:25:57 -684.684339 0.0693 MDMin: 26 17:26:00 -684.684587 0.0862 MDMin: 27 17:26:03 -684.684880 0.1550 MDMin: 28 17:26:04 -684.685066 0.1484 MDMin: 29 17:26:06 -684.685191 0.0549 MDMin: 30 17:26:07 -684.685392 0.0747 MDMin: 31 17:26:10 -684.685631 0.1468 MDMin: 32 17:26:11 -684.685773 0.1351 MDMin: 33 17:26:12 -684.685863 0.0394 MDMin: 34 17:26:13 -684.686021 0.0643 MDMin: 35 17:26:15 -684.686206 0.1466 MDMin: 36 17:26:16 -684.686309 0.1412 MDMin: 37 17:26:18 -684.686374 0.0424 MDMin: 38 17:26:19 -684.686496 0.0635 MDMin: 39 17:26:22 -684.686647 0.1443 MDMin: 40 17:26:25 -684.686734 0.1444 MDMin: 41 17:26:27 -684.686787 0.0346 MDMin: 42 17:26:28 -684.686886 0.0496 MDMin: 43 17:26:30 -684.687019 0.1201 MDMin: 44 17:26:32 -684.687097 0.1340 MDMin: 45 17:26:33 -684.687141 0.0321 MDMin: 46 17:26:35 -684.687220 0.0418 MDMin: 47 17:26:36 -684.687332 0.0992 MDMin: 48 17:26:37 -684.687401 0.1205 MDMin: 49 17:26:39 -684.687439 0.0349 MDMin: 50 17:26:40 -684.687501 0.0375 MDMin: 51 17:26:43 -684.687591 0.0831 MDMin: 52 17:26:46 -684.687653 0.1083 MDMin: 53 17:26:49 -684.687688 0.0405 MDMin: 54 17:26:51 -684.687735 0.0341 MDMin: 55 17:26:54 -684.687808 0.0680 MDMin: 56 17:26:57 -684.687866 0.0985 MDMin: 57 17:26:58 -684.687900 0.0479 MDMin: 58 17:26:59 -684.687935 0.0287 MDMin: 59 17:27:01 -684.687996 0.0529 MDMin: 60 17:27:02 -684.688053 0.0922 MDMin: 61 17:27:04 -684.688085 0.0579 MDMin: 62 17:27:05 -684.688112 0.0203 MDMin: 63 17:27:06 -684.688165 0.0370 MDMin: 64 17:27:07 -684.688226 0.0870 MDMin: 65 17:27:08 -684.688259 0.0737 MDMin: 66 17:27:09 -684.688278 0.0110 MDMin: 67 17:27:10 -684.688326 0.0213 MDMin: 68 17:27:11 -684.688396 0.0702 MDMin: 69 17:27:12 -684.688432 0.0991 MDMin: 70 17:27:13 -684.688449 0.0150 MDMin: 71 17:27:14 -684.688482 0.0201 MDMin: 72 17:27:16 -684.688535 0.0550 MDMin: 73 17:27:19 -684.688569 0.0863 MDMin: 74 17:27:22 -684.688586 0.0255 MDMin: 75 17:27:25 -684.688607 0.0180 MDMin: 76 17:27:27 -684.688646 0.0386 MDMin: 77 17:27:30 -684.688681 0.0748 MDMin: 78 17:27:33 -684.688699 0.0405 MDMin: 79 17:27:35 -684.688712 0.0097 MDMin: 80 17:27:36 -684.688746 0.0194 MDMin: 81 17:27:37 -684.688790 0.0622 MDMin: 82 17:27:38 -684.688811 0.0696 MDMin: 83 17:27:39 -684.688823 0.0101 MDMin: 84 17:27:40 -684.688848 0.0156 MDMin: 85 17:27:41 -684.688885 0.0470 MDMin: 86 17:27:42 -684.688907 0.0689 MDMin: 87 17:27:43 -684.688918 0.0155 MDMin: 88 17:27:44 -684.688935 0.0152 MDMin: 89 17:27:45 -684.688963 0.0364 MDMin: 90 17:27:45 -684.688984 0.0588 MDMin: 91 17:27:46 -684.688995 0.0236 MDMin: 92 17:27:47 -684.689006 0.0122 MDMin: 93 17:27:48 -684.689029 0.0248 MDMin: 94 17:27:49 -684.689052 0.0530 MDMin: 95 17:27:50 -684.689063 0.0352 MDMin: 96 17:27:51 -684.689071 0.0052 MDMin: 97 17:27:53 -684.689092 0.0109 MDMin: 98 17:27:56 -684.689122 0.0390 MDMin: 99 17:27:58 -684.689138 0.0609 MDMin: 100 17:27:59 -684.689145 0.0092 MDMin: 101 17:28:01 -684.689158 0.0108 MDMin: 102 17:28:02 -684.689180 0.0288 MDMin: 103 17:28:02 -684.689195 0.0500 MDMin: 104 17:28:04 -684.689202 0.0175 MDMin: 105 17:28:06 -684.689210 0.0081 MDMin: 106 17:28:09 -684.689227 0.0171 MDMin: 107 17:28:11 -684.689245 0.0428 MDMin: 108 17:28:12 -684.689253 0.0312 MDMin: 109 17:28:13 -684.689259 0.0045 MDMin: 110 17:28:14 -684.689273 0.0086 MDMin: 111 17:28:16 -684.689294 0.0302 MDMin: 112 17:28:18 -684.689305 0.0463 MDMin: 113 17:28:19 -684.689311 0.0075 MDMin: 114 17:28:20 -684.689320 0.0085 MDMin: 115 17:28:22 -684.689335 0.0226 MDMin: 116 17:28:23 -684.689346 0.0382 MDMin: 117 17:28:24 -684.689352 0.0135 MDMin: 118 17:28:25 -684.689358 0.0067 MDMin: 119 17:28:26 -684.689370 0.0141 MDMin: 120 17:28:27 -684.689382 0.0331 MDMin: 121 17:28:28 -684.689389 0.0229 MDMin: 122 17:28:29 -684.689393 0.0033 MDMin: 123 17:28:30 -684.689404 0.0065 MDMin: 124 17:28:31 -684.689420 0.0231 MDMin: 125 17:28:31 -684.689428 0.0369 MDMin: 126 17:28:32 -684.689432 0.0061 MDMin: 127 17:28:33 -684.689439 0.0065 MDMin: 128 17:28:34 -684.689450 0.0168 MDMin: 129 17:28:35 -684.689459 0.0300 MDMin: 130 17:28:36 -684.689463 0.0114 MDMin: 131 17:28:37 -684.689468 0.0045 MDMin: 132 17:28:38 -684.689477 0.0095 MDMin: 133 17:28:39 -684.689488 0.0255 MDMin: 134 17:28:41 -684.689493 0.0207 MDMin: 135 17:28:44 -684.689496 0.0029 MDMin: 136 17:28:47 -684.689504 0.0054 MDMin: 137 17:28:49 -684.689516 0.0182 MDMin: 138 17:28:52 -684.689522 0.0276 MDMin: 139 17:28:54 -684.689525 0.0046 MDMin: 140 17:28:56 -684.689531 0.0054 MDMin: 141 17:28:58 -684.689540 0.0140 MDMin: 142 17:28:59 -684.689547 0.0233 MDMin: 143 17:29:01 -684.689550 0.0080 MDMin: 144 17:29:02 -684.689554 0.0044 MDMin: 145 17:29:04 -684.689561 0.0092 MDMin: 146 17:29:06 -684.689568 0.0204 MDMin: 147 17:29:08 -684.689572 0.0130 MDMin: 148 17:29:11 -684.689575 0.0019 MDMin: 149 17:29:13 -684.689582 0.0038 MDMin: 150 17:29:16 -684.689592 0.0140 MDMin: 151 17:29:18 -684.689598 0.0240 MDMin: 152 17:29:20 -684.689600 0.0042 MDMin: 153 17:29:22 -684.689604 0.0037 MDMin: 154 17:29:24 -684.689611 0.0093 MDMin: 155 17:29:25 -684.689618 0.0188 MDMin: 156 17:29:27 -684.689621 0.0087 MDMin: 157 17:29:28 -684.689623 0.0016 MDMin: 158 17:29:29 -684.689629 0.0033 MDMin: 159 17:29:29 -684.689638 0.0124 MDMin: 160 17:29:30 -684.689643 0.0197 MDMin: 161 17:29:31 -684.689645 0.0027 MDMin: 162 17:29:32 -684.689649 0.0033 MDMin: 163 17:29:34 -684.689656 0.0091 MDMin: 164 17:29:35 -684.689661 0.0161 MDMin: 165 17:29:36 -684.689664 0.0054 MDMin: 166 17:29:37 -684.689666 0.0025 MDMin: 167 17:29:38 -684.689672 0.0053 MDMin: 168 17:29:39 -684.689678 0.0137 MDMin: 169 17:29:40 -684.689681 0.0102 MDMin: 170 17:29:41 -684.689683 0.0015 MDMin: 171 17:29:42 -684.689688 0.0028 MDMin: 172 17:29:43 -684.689695 0.0097 MDMin: 173 17:29:45 -684.689699 0.0150 MDMin: 174 17:29:47 -684.689701 0.0026 MDMin: 175 17:29:49 -684.689704 0.0028 MDMin: 176 17:29:51 -684.689710 0.0073 MDMin: 177 17:29:53 -684.689714 0.0124 MDMin: 178 17:29:54 -684.689716 0.0046 MDMin: 179 17:29:56 -684.689718 0.0021 MDMin: 180 17:29:58 -684.689723 0.0044 MDMin: 181 17:29:59 -684.689728 0.0108 MDMin: 182 17:30:00 -684.689731 0.0079 MDMin: 183 17:30:02 -684.689732 0.0012 MDMin: 184 17:30:03 -684.689737 0.0022 MDMin: 185 17:30:06 -684.689743 0.0076 MDMin: 186 17:30:08 -684.689747 0.0120 MDMin: 187 17:30:11 -684.689749 0.0020 MDMin: 188 17:30:14 -684.689751 0.0022 MDMin: 189 17:30:16 -684.689756 0.0057 MDMin: 190 17:30:19 -684.689760 0.0099 MDMin: 191 17:30:21 -684.689762 0.0037 MDMin: 192 17:30:23 -684.689764 0.0017 MDMin: 193 17:30:24 -684.689768 0.0034 MDMin: 194 17:30:26 -684.689773 0.0085 MDMin: 195 17:30:28 -684.689775 0.0065 MDMin: 196 17:30:30 -684.689776 0.0011 MDMin: 197 17:30:32 -684.689780 0.0018 MDMin: 198 17:30:33 -684.689786 0.0061 MDMin: 199 17:30:34 -684.689789 0.0094 MDMin: 200 17:30:36 -684.689791 0.0016 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 684.682962 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5740819551203913 Migration Energy: 1.195846176408736 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:30:52 -1088.015448 6.0044 MDMin: 1 17:30:55 -1089.520419 1.3254 MDMin: 2 17:30:56 -1089.734032 1.4904 MDMin: 3 17:30:59 -1089.762064 0.5794 MDMin: 4 17:31:01 -1089.785695 0.6919 MDMin: 5 17:31:04 -1089.791528 0.2752 MDMin: 6 17:31:07 -1089.799324 0.3314 MDMin: 7 17:31:11 -1089.801279 0.1234 MDMin: 8 17:31:14 -1089.805435 0.1742 MDMin: 9 17:31:16 -1089.806792 0.0410 MDMin: 10 17:31:18 -1089.809442 0.0522 MDMin: 11 17:31:22 -1089.811975 0.2476 MDMin: 12 17:31:25 -1089.812902 0.4127 MDMin: 13 17:31:28 -1089.813350 0.1468 MDMin: 14 17:31:32 -1089.813972 0.1839 MDMin: 15 17:31:33 -1089.814633 0.2918 MDMin: 16 17:31:35 -1089.815082 0.2631 MDMin: 17 17:31:37 -1089.815409 0.1370 MDMin: 18 17:31:39 -1089.815810 0.1358 MDMin: 19 17:31:41 -1089.816270 0.1988 MDMin: 20 17:31:42 -1089.816612 0.1887 MDMin: 21 17:31:43 -1089.816862 0.0990 MDMin: 22 17:31:46 -1089.817168 0.1013 MDMin: 23 17:31:49 -1089.817531 0.1554 MDMin: 24 17:31:52 -1089.817801 0.1639 MDMin: 25 17:31:54 -1089.817991 0.0861 MDMin: 26 17:31:57 -1089.818228 0.0888 MDMin: 27 17:32:00 -1089.818514 0.1406 MDMin: 28 17:32:02 -1089.818722 0.1491 MDMin: 29 17:32:04 -1089.818866 0.0747 MDMin: 30 17:32:06 -1089.819053 0.0799 MDMin: 31 17:32:07 -1089.819278 0.1301 MDMin: 32 17:32:08 -1089.819437 0.1334 MDMin: 33 17:32:10 -1089.819547 0.0611 MDMin: 34 17:32:11 -1089.819692 0.0639 MDMin: 35 17:32:12 -1089.819861 0.1146 MDMin: 36 17:32:15 -1089.819977 0.1246 MDMin: 37 17:32:18 -1089.820059 0.0655 MDMin: 38 17:32:21 -1089.820165 0.0739 MDMin: 39 17:32:23 -1089.820293 0.1221 MDMin: 40 17:32:27 -1089.820386 0.1263 MDMin: 41 17:32:29 -1089.820452 0.0636 MDMin: 42 17:32:33 -1089.820537 0.0645 MDMin: 43 17:32:35 -1089.820645 0.1053 MDMin: 44 17:32:36 -1089.820725 0.1139 MDMin: 45 17:32:38 -1089.820781 0.0576 MDMin: 46 17:32:39 -1089.820850 0.0544 MDMin: 47 17:32:41 -1089.820941 0.0889 MDMin: 48 17:32:44 -1089.821011 0.1022 MDMin: 49 17:32:47 -1089.821059 0.0539 MDMin: 50 17:32:51 -1089.821116 0.0469 MDMin: 51 17:32:53 -1089.821193 0.0756 MDMin: 52 17:32:56 -1089.821256 0.0931 MDMin: 53 17:32:59 -1089.821298 0.0529 MDMin: 54 17:33:01 -1089.821345 0.0410 MDMin: 55 17:33:02 -1089.821411 0.0656 MDMin: 56 17:33:03 -1089.821468 0.0874 MDMin: 57 17:33:04 -1089.821506 0.0536 MDMin: 58 17:33:06 -1089.821544 0.0358 MDMin: 59 17:33:09 -1089.821601 0.0562 MDMin: 60 17:33:12 -1089.821654 0.0830 MDMin: 61 17:33:15 -1089.821689 0.0557 MDMin: 62 17:33:17 -1089.821720 0.0303 MDMin: 63 17:33:20 -1089.821770 0.0471 MDMin: 64 17:33:23 -1089.821821 0.0797 MDMin: 65 17:33:26 -1089.821853 0.0592 MDMin: 66 17:33:28 -1089.821878 0.0242 MDMin: 67 17:33:29 -1089.821923 0.0382 MDMin: 68 17:33:31 -1089.821974 0.0768 MDMin: 69 17:33:34 -1089.822004 0.0648 MDMin: 70 17:33:36 -1089.822025 0.0177 MDMin: 71 17:33:38 -1089.822066 0.0292 MDMin: 72 17:33:39 -1089.822119 0.0723 MDMin: 73 17:33:43 -1089.822148 0.0733 MDMin: 74 17:33:46 -1089.822165 0.0131 MDMin: 75 17:33:48 -1089.822202 0.0220 MDMin: 76 17:33:50 -1089.822255 0.0635 MDMin: 77 17:33:51 -1089.822284 0.0811 MDMin: 78 17:33:52 -1089.822299 0.0149 MDMin: 79 17:33:54 -1089.822329 0.0203 MDMin: 80 17:33:56 -1089.822373 0.0536 MDMin: 81 17:33:58 -1089.822401 0.0753 MDMin: 82 17:34:01 -1089.822416 0.0209 MDMin: 83 17:34:03 -1089.822438 0.0197 MDMin: 84 17:34:05 -1089.822473 0.0432 MDMin: 85 17:34:06 -1089.822500 0.0669 MDMin: 86 17:34:08 -1089.822515 0.0289 MDMin: 87 17:34:10 -1089.822531 0.0168 MDMin: 88 17:34:13 -1089.822561 0.0321 MDMin: 89 17:34:16 -1089.822589 0.0621 MDMin: 90 17:34:19 -1089.822605 0.0395 MDMin: 91 17:34:22 -1089.822617 0.0107 MDMin: 92 17:34:25 -1089.822644 0.0199 MDMin: 93 17:34:28 -1089.822678 0.0563 MDMin: 94 17:34:31 -1089.822696 0.0571 MDMin: 95 17:34:34 -1089.822705 0.0082 MDMin: 96 17:34:37 -1089.822728 0.0140 MDMin: 97 17:34:40 -1089.822763 0.0447 MDMin: 98 17:34:42 -1089.822782 0.0655 MDMin: 99 17:34:43 -1089.822791 0.0131 MDMin: 100 17:34:45 -1089.822807 0.0140 MDMin: 101 17:34:47 -1089.822833 0.0350 MDMin: 102 17:34:48 -1089.822852 0.0563 MDMin: 103 17:34:50 -1089.822862 0.0213 MDMin: 104 17:34:51 -1089.822873 0.0119 MDMin: 105 17:34:53 -1089.822894 0.0244 MDMin: 106 17:34:54 -1089.822915 0.0507 MDMin: 107 17:34:55 -1089.822926 0.0328 MDMin: 108 17:34:56 -1089.822934 0.0059 MDMin: 109 17:34:57 -1089.822953 0.0120 MDMin: 110 17:34:58 -1089.822980 0.0404 MDMin: 111 17:35:00 -1089.822995 0.0551 MDMin: 112 17:35:03 -1089.823001 0.0077 MDMin: 113 17:35:05 -1089.823015 0.0110 MDMin: 114 17:35:07 -1089.823038 0.0317 MDMin: 115 17:35:08 -1089.823052 0.0504 MDMin: 116 17:35:09 -1089.823059 0.0141 MDMin: 117 17:35:11 -1089.823068 0.0103 MDMin: 118 17:35:13 -1089.823085 0.0225 MDMin: 119 17:35:14 -1089.823100 0.0436 MDMin: 120 17:35:15 -1089.823108 0.0235 MDMin: 121 17:35:17 -1089.823114 0.0059 MDMin: 122 17:35:18 -1089.823129 0.0118 MDMin: 123 17:35:21 -1089.823149 0.0367 MDMin: 124 17:35:23 -1089.823159 0.0405 MDMin: 125 17:35:25 -1089.823164 0.0057 MDMin: 126 17:35:28 -1089.823176 0.0092 MDMin: 127 17:35:30 -1089.823194 0.0283 MDMin: 128 17:35:32 -1089.823205 0.0424 MDMin: 129 17:35:34 -1089.823210 0.0096 MDMin: 130 17:35:37 -1089.823218 0.0092 MDMin: 131 17:35:40 -1089.823232 0.0218 MDMin: 132 17:35:43 -1089.823243 0.0365 MDMin: 133 17:35:46 -1089.823249 0.0154 MDMin: 134 17:35:49 -1089.823255 0.0073 MDMin: 135 17:35:53 -1089.823266 0.0146 MDMin: 136 17:35:56 -1089.823279 0.0333 MDMin: 137 17:35:58 -1089.823285 0.0240 MDMin: 138 17:36:01 -1089.823289 0.0034 MDMin: 139 17:36:04 -1089.823300 0.0068 MDMin: 140 17:36:08 -1089.823317 0.0244 MDMin: 141 17:36:09 -1089.823326 0.0398 MDMin: 142 17:36:11 -1089.823330 0.0073 MDMin: 143 17:36:13 -1089.823336 0.0069 MDMin: 144 17:36:14 -1089.823348 0.0174 MDMin: 145 17:36:17 -1089.823357 0.0326 MDMin: 146 17:36:20 -1089.823362 0.0143 MDMin: 147 17:36:22 -1089.823366 0.0042 MDMin: 148 17:36:23 -1089.823375 0.0088 MDMin: 149 17:36:24 -1089.823388 0.0269 MDMin: 150 17:36:26 -1089.823394 0.0274 MDMin: 151 17:36:28 -1089.823397 0.0039 MDMin: 152 17:36:31 -1089.823405 0.0065 MDMin: 153 17:36:33 -1089.823417 0.0203 MDMin: 154 17:36:36 -1089.823424 0.0303 MDMin: 155 17:36:39 -1089.823427 0.0064 MDMin: 156 17:36:42 -1089.823432 0.0066 MDMin: 157 17:36:44 -1089.823442 0.0158 MDMin: 158 17:36:46 -1089.823449 0.0261 MDMin: 159 17:36:48 -1089.823452 0.0105 MDMin: 160 17:36:50 -1089.823456 0.0053 MDMin: 161 17:36:52 -1089.823464 0.0107 MDMin: 162 17:36:54 -1089.823472 0.0237 MDMin: 163 17:36:56 -1089.823476 0.0164 MDMin: 164 17:36:58 -1089.823479 0.0024 MDMin: 165 17:37:00 -1089.823486 0.0047 MDMin: 166 17:37:02 -1089.823497 0.0172 MDMin: 167 17:37:04 -1089.823503 0.0285 MDMin: 168 17:37:06 -1089.823506 0.0052 MDMin: 169 17:37:08 -1089.823510 0.0048 MDMin: 170 17:37:09 -1089.823518 0.0119 MDMin: 171 17:37:10 -1089.823524 0.0230 MDMin: 172 17:37:12 -1089.823527 0.0106 MDMin: 173 17:37:14 -1089.823530 0.0026 MDMin: 174 17:37:15 -1089.823537 0.0055 MDMin: 175 17:37:16 -1089.823546 0.0180 MDMin: 176 17:37:18 -1089.823550 0.0213 MDMin: 177 17:37:20 -1089.823552 0.0030 MDMin: 178 17:37:21 -1089.823557 0.0046 MDMin: 179 17:37:22 -1089.823565 0.0136 MDMin: 180 17:37:23 -1089.823570 0.0209 MDMin: 181 17:37:25 -1089.823573 0.0052 MDMin: 182 17:37:26 -1089.823576 0.0045 MDMin: 183 17:37:28 -1089.823582 0.0103 MDMin: 184 17:37:29 -1089.823587 0.0181 MDMin: 185 17:37:31 -1089.823590 0.0085 MDMin: 186 17:37:32 -1089.823592 0.0033 MDMin: 187 17:37:34 -1089.823598 0.0064 MDMin: 188 17:37:36 -1089.823604 0.0164 MDMin: 189 17:37:38 -1089.823607 0.0136 MDMin: 190 17:37:40 -1089.823609 0.0020 MDMin: 191 17:37:43 -1089.823614 0.0037 MDMin: 192 17:37:45 -1089.823622 0.0125 MDMin: 193 17:37:47 -1089.823626 0.0189 MDMin: 194 17:37:48 -1089.823628 0.0035 MDMin: 195 17:37:49 -1089.823631 0.0038 MDMin: 196 17:37:51 -1089.823637 0.0096 MDMin: 197 17:37:52 -1089.823641 0.0161 MDMin: 198 17:37:53 -1089.823643 0.0061 MDMin: 199 17:37:55 -1089.823646 0.0030 MDMin: 200 17:37:56 -1089.823650 0.0062 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1089.816843 Iterations: 16 Function evaluations: 32 Formation Energy: 1.5740010796625938 Migration Energy: 1.1966960148822636 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.1930991380545493, 1.574289480095615] [6, 1.195846176408736, 1.5740819551203913] [7, 1.1966960148822636, 1.5740010796625938] [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: [1.1930991380545493, 1.195846176408736] Fitting Results: (array([ 1.19961958, -0.81505534]), 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: [1.195846176408736, 1.1966960148822636] Fitting Results: (array([ 1.19814141, -0.49577034]), 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: [1.1930991380545493, 1.195846176408736, 1.1966960148822636] Fitting Results: (array([ 1.19895692, -0.7223784 ]), array([8.47488415e-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: [1.574289480095615, 1.5740819551203913] Fitting Results: (array([1.57379689, 0.06157334]), 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: [1.5740819551203913, 1.5740010796625938] Fitting Results: (array([1.57386353, 0.04718032]), 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: [1.574289480095615, 1.5740819551203913, 1.5740010796625938] Fitting Results: (array([1.57382677, 0.05739557]), array([1.72218867e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.1981414094514131, 0.000815510689998078] Vacancy Formation Energy: [1.5738635277028752, 3.676233911709126e-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" 1.1981414094514131 "source-unit" "eV" "source-std-uncert-value" 0.000815510689998078 } "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" 2.3730509845304883 "source-unit" "angstrom" } "host-b" { "source-value" 2.3730509845304883 "source-unit" "angstrom" } "host-c" { "source-value" 3.8752533229596566 "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" [ "Zn" ] } } { "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" 1.5738635277028752 "source-unit" "eV" "source-std-uncert-value" 3.676233911709126e-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" 2.3730509845304883 "source-unit" "angstrom" } "host-b" { "source-value" 2.3730509845304883 "source-unit" "angstrom" } "host-c" { "source-value" 3.8752533229596566 "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" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.190036612301907 "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" 2.3730509845304883 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.3730509845304883 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8752533229596566 "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" [ "Zn" ] } } ]