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: Nb EAM_Dynamo_FellingerParkWilkins_2010_Nb__MO_102133002179_005 bcc [3.307898890972138] 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 15:49:39 -1761.401328 0.7782 MDMin: 1 15:49:40 -1761.492976 0.6504 MDMin: 2 15:49:40 -1761.662437 0.4226 MDMin: 3 15:49:41 -1761.763482 0.3190 MDMin: 4 15:49:41 -1761.802755 0.3872 MDMin: 5 15:49:42 -1761.823420 0.2382 MDMin: 6 15:49:42 -1761.830105 0.1853 MDMin: 7 15:49:43 -1761.838682 0.1648 MDMin: 8 15:49:43 -1761.847097 0.1814 MDMin: 9 15:49:43 -1761.855498 0.1423 MDMin: 10 15:49:44 -1761.860600 0.1162 MDMin: 11 15:49:44 -1761.864090 0.1527 MDMin: 12 15:49:45 -1761.869018 0.1386 MDMin: 13 15:49:46 -1761.872811 0.1374 MDMin: 14 15:49:46 -1761.877362 0.1089 MDMin: 15 15:49:47 -1761.881169 0.0682 MDMin: 16 15:49:47 -1761.883454 0.0575 MDMin: 17 15:49:48 -1761.885080 0.0517 MDMin: 18 15:49:48 -1761.886475 0.2037 MDMin: 19 15:49:49 -1761.889460 0.1431 MDMin: 20 15:49:49 -1761.893890 0.1268 MDMin: 21 15:49:50 -1761.895871 0.1276 MDMin: 22 15:49:50 -1761.898139 0.1163 MDMin: 23 15:49:51 -1761.899881 0.1288 MDMin: 24 15:49:51 -1761.901905 0.1042 MDMin: 25 15:49:52 -1761.904025 0.0671 MDMin: 26 15:49:52 -1761.904800 0.1865 MDMin: 27 15:49:52 -1761.906330 0.1248 MDMin: 28 15:49:52 -1761.908996 0.0983 MDMin: 29 15:49:53 -1761.909966 0.1382 MDMin: 30 15:49:53 -1761.910914 0.1093 MDMin: 31 15:49:53 -1761.912151 0.0812 MDMin: 32 15:49:53 -1761.913043 0.0683 MDMin: 33 15:49:53 -1761.912938 0.0710 MDMin: 34 15:49:54 -1761.912164 0.0760 MDMin: 35 15:49:54 -1761.911794 0.0894 MDMin: 36 15:49:54 -1761.911717 0.0873 MDMin: 37 15:49:55 -1761.911488 0.0988 MDMin: 38 15:49:55 -1761.911194 0.0925 MDMin: 39 15:49:56 -1761.910871 0.0616 MDMin: 40 15:49:56 -1761.910572 0.0344 MDMin: 41 15:49:57 -1761.910473 0.0295 MDMin: 42 15:49:57 -1761.910270 0.0222 MDMin: 43 15:49:58 -1761.909417 0.2090 MDMin: 44 15:49:58 -1761.909030 0.0858 MDMin: 45 15:49:59 -1761.907864 0.0807 MDMin: 46 15:49:59 -1761.907812 0.0868 MDMin: 47 15:50:00 -1761.907830 0.0954 MDMin: 48 15:50:00 -1761.908454 0.1260 MDMin: 49 15:50:00 -1761.910239 0.1423 MDMin: 50 15:50:01 -1761.910854 0.1253 MDMin: 51 15:50:02 -1761.911082 0.1212 MDMin: 52 15:50:02 -1761.911340 0.1261 MDMin: 53 15:50:03 -1761.912143 0.1354 MDMin: 54 15:50:03 -1761.912419 0.1336 MDMin: 55 15:50:03 -1761.912884 0.1181 MDMin: 56 15:50:04 -1761.913732 0.0750 MDMin: 57 15:50:04 -1761.913607 0.1674 MDMin: 58 15:50:05 -1761.913859 0.1326 MDMin: 59 15:50:05 -1761.914491 0.1263 MDMin: 60 15:50:06 -1761.915798 0.1282 MDMin: 61 15:50:07 -1761.916131 0.1231 MDMin: 62 15:50:07 -1761.916060 0.1183 MDMin: 63 15:50:08 -1761.916481 0.0990 MDMin: 64 15:50:08 -1761.916732 0.1263 MDMin: 65 15:50:09 -1761.917029 0.1211 MDMin: 66 15:50:09 -1761.917768 0.1042 MDMin: 67 15:50:10 -1761.917884 0.1184 MDMin: 68 15:50:10 -1761.917969 0.1016 MDMin: 69 15:50:11 -1761.918154 0.0897 MDMin: 70 15:50:11 -1761.918167 0.1201 MDMin: 71 15:50:12 -1761.918438 0.1183 MDMin: 72 15:50:13 -1761.919033 0.1015 MDMin: 73 15:50:13 -1761.919187 0.0915 MDMin: 74 15:50:14 -1761.919113 0.1176 MDMin: 75 15:50:15 -1761.919368 0.1166 MDMin: 76 15:50:15 -1761.919863 0.1009 MDMin: 77 15:50:15 -1761.920003 0.0912 MDMin: 78 15:50:16 -1761.920011 0.1163 MDMin: 79 15:50:16 -1761.920252 0.1148 MDMin: 80 15:50:17 -1761.920558 0.1000 MDMin: 81 15:50:18 -1761.920683 0.0924 MDMin: 82 15:50:18 -1761.920816 0.0747 MDMin: 83 15:50:19 -1761.920426 0.1455 MDMin: 84 15:50:19 -1761.920639 0.1192 MDMin: 85 15:50:20 -1761.921101 0.1115 MDMin: 86 15:50:21 -1761.921266 0.1183 MDMin: 87 15:50:21 -1761.921478 0.1074 MDMin: 88 15:50:22 -1761.921788 0.0812 MDMin: 89 15:50:23 -1761.921598 0.0701 MDMin: 90 15:50:23 -1761.920886 0.0755 MDMin: 91 15:50:24 -1761.919824 0.0864 MDMin: 92 15:50:25 -1761.918578 0.1013 MDMin: 93 15:50:26 -1761.917474 0.0914 MDMin: 94 15:50:26 -1761.916983 0.0797 MDMin: 95 15:50:27 -1761.916741 0.0698 MDMin: 96 15:50:28 -1761.916254 0.0534 MDMin: 97 15:50:28 -1761.915466 0.0331 MDMin: 98 15:50:29 -1761.911398 0.1924 MDMin: 99 15:50:29 -1761.911349 0.1044 MDMin: 100 15:50:30 -1761.910413 0.0808 MDMin: 101 15:50:30 -1761.910002 0.0910 MDMin: 102 15:50:31 -1761.910059 0.1012 MDMin: 103 15:50:31 -1761.910761 0.1272 MDMin: 104 15:50:32 -1761.912764 0.1450 MDMin: 105 15:50:32 -1761.913044 0.1275 MDMin: 106 15:50:33 -1761.913438 0.1112 MDMin: 107 15:50:33 -1761.914120 0.0720 MDMin: 108 15:50:34 -1761.914112 0.0731 MDMin: 109 15:50:34 -1761.913442 0.0835 MDMin: 110 15:50:35 -1761.912485 0.0905 MDMin: 111 15:50:36 -1761.911571 0.0706 MDMin: 112 15:50:37 -1761.911085 0.0585 MDMin: 113 15:50:37 -1761.910825 0.0512 MDMin: 114 15:50:38 -1761.910343 0.0391 MDMin: 115 15:50:39 -1761.908476 0.1944 MDMin: 116 15:50:39 -1761.908692 0.1091 MDMin: 117 15:50:40 -1761.908332 0.0874 MDMin: 118 15:50:40 -1761.908482 0.1019 MDMin: 119 15:50:41 -1761.909413 0.1189 MDMin: 120 15:50:41 -1761.910508 0.1231 MDMin: 121 15:50:42 -1761.911068 0.0986 MDMin: 122 15:50:43 -1761.911682 0.0634 MDMin: 123 15:50:43 -1761.911462 0.0740 MDMin: 124 15:50:44 -1761.910754 0.0727 MDMin: 125 15:50:44 -1761.909872 0.1795 MDMin: 126 15:50:44 -1761.910068 0.1214 MDMin: 127 15:50:45 -1761.909913 0.0872 MDMin: 128 15:50:46 -1761.909970 0.1125 MDMin: 129 15:50:46 -1761.911002 0.1201 MDMin: 130 15:50:47 -1761.911538 0.0957 MDMin: 131 15:50:47 -1761.912096 0.0642 MDMin: 132 15:50:48 -1761.911307 0.1711 MDMin: 133 15:50:48 -1761.911489 0.1308 MDMin: 134 15:50:49 -1761.911686 0.1068 MDMin: 135 15:50:49 -1761.912304 0.1350 MDMin: 136 15:50:50 -1761.912541 0.1193 MDMin: 137 15:50:51 -1761.912934 0.0998 MDMin: 138 15:50:51 -1761.913417 0.0725 MDMin: 139 15:50:51 -1761.913129 0.0753 MDMin: 140 15:50:52 -1761.912324 0.0842 MDMin: 141 15:50:53 -1761.911330 0.0781 MDMin: 142 15:50:53 -1761.910387 0.0582 MDMin: 143 15:50:54 -1761.909903 0.0470 MDMin: 144 15:50:54 -1761.909535 0.0405 MDMin: 145 15:50:55 -1761.908319 0.1866 MDMin: 146 15:50:55 -1761.908680 0.1031 MDMin: 147 15:50:55 -1761.908550 0.0914 MDMin: 148 15:50:56 -1761.908941 0.1081 MDMin: 149 15:50:57 -1761.910268 0.1296 MDMin: 150 15:50:57 -1761.909366 0.1191 MDMin: 151 15:50:58 -1761.909830 0.0959 MDMin: 152 15:50:58 -1761.910311 0.0673 MDMin: 153 15:50:59 -1761.909985 0.0752 MDMin: 154 15:51:00 -1761.909175 0.0795 MDMin: 155 15:51:00 -1761.908201 0.0625 MDMin: 156 15:51:01 -1761.907413 0.0444 MDMin: 157 15:51:02 -1761.907110 0.0398 MDMin: 158 15:51:02 -1761.906559 0.0304 MDMin: 159 15:51:03 -1761.905711 0.0186 MDMin: 160 15:51:03 -1761.902416 0.1980 MDMin: 161 15:51:04 -1761.903002 0.1118 MDMin: 162 15:51:05 -1761.903428 0.1006 MDMin: 163 15:51:06 -1761.904500 0.1154 MDMin: 164 15:51:07 -1761.906586 0.1352 MDMin: 165 15:51:07 -1761.906587 0.1186 MDMin: 166 15:51:07 -1761.907088 0.0925 MDMin: 167 15:51:08 -1761.907530 0.0627 MDMin: 168 15:51:08 -1761.907163 0.0705 MDMin: 169 15:51:09 -1761.906362 0.0726 MDMin: 170 15:51:09 -1761.905492 0.0584 MDMin: 171 15:51:10 -1761.904948 0.0473 MDMin: 172 15:51:10 -1761.904627 0.0418 MDMin: 173 15:51:10 -1761.904072 0.0323 MDMin: 174 15:51:10 -1761.903226 0.0202 MDMin: 175 15:51:11 -1761.901061 0.1969 MDMin: 176 15:51:12 -1761.901746 0.1141 MDMin: 177 15:51:12 -1761.902451 0.1053 MDMin: 178 15:51:13 -1761.903841 0.1219 MDMin: 179 15:51:14 -1761.905102 0.1179 MDMin: 180 15:51:14 -1761.905683 0.0882 MDMin: 181 15:51:15 -1761.906084 0.0534 MDMin: 182 15:51:16 -1761.905676 0.0569 MDMin: 183 15:51:16 -1761.904969 0.0497 MDMin: 184 15:51:17 -1761.904268 0.0382 MDMin: 185 15:51:18 -1761.903313 0.1838 MDMin: 186 15:51:18 -1761.903918 0.1131 MDMin: 187 15:51:19 -1761.904588 0.1075 MDMin: 188 15:51:20 -1761.905867 0.1294 MDMin: 189 15:51:21 -1761.905604 0.1150 MDMin: 190 15:51:21 -1761.906089 0.0888 MDMin: 191 15:51:22 -1761.906452 0.0578 MDMin: 192 15:51:22 -1761.906009 0.0652 MDMin: 193 15:51:23 -1761.905238 0.0624 MDMin: 194 15:51:23 -1761.904430 0.0494 MDMin: 195 15:51:23 -1761.903786 0.0399 MDMin: 196 15:51:24 -1761.903336 0.0329 MDMin: 197 15:51:24 -1761.902743 0.0254 MDMin: 198 15:51:24 -1761.901376 0.1881 MDMin: 199 15:51:25 -1761.902113 0.1047 MDMin: 200 15:51:26 -1761.902892 0.1105 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1761.875609 Iterations: 16 Function evaluations: 32 Formation Energy: 3.1001635133773107 Migration Energy: 0.7412397201217118 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:51:28 -3052.011714 0.7771 MDMin: 1 15:51:29 -3052.103111 0.6494 MDMin: 2 15:51:30 -3052.272071 0.4221 MDMin: 3 15:51:30 -3052.372896 0.3215 MDMin: 4 15:51:31 -3052.412106 0.3845 MDMin: 5 15:51:31 -3052.432530 0.2321 MDMin: 6 15:51:32 -3052.439257 0.1839 MDMin: 7 15:51:32 -3052.447457 0.1613 MDMin: 8 15:51:33 -3052.454480 0.1807 MDMin: 9 15:51:34 -3052.462391 0.1373 MDMin: 10 15:51:34 -3052.466601 0.1128 MDMin: 11 15:51:35 -3052.469348 0.1511 MDMin: 12 15:51:36 -3052.474077 0.1324 MDMin: 13 15:51:36 -3052.477686 0.1337 MDMin: 14 15:51:37 -3052.481644 0.1068 MDMin: 15 15:51:37 -3052.484939 0.0691 MDMin: 16 15:51:38 -3052.487021 0.0543 MDMin: 17 15:51:39 -3052.488515 0.0482 MDMin: 18 15:51:40 -3052.489667 0.1963 MDMin: 19 15:51:40 -3052.492478 0.1387 MDMin: 20 15:51:41 -3052.496780 0.1205 MDMin: 21 15:51:42 -3052.498439 0.1237 MDMin: 22 15:51:43 -3052.500605 0.1114 MDMin: 23 15:51:43 -3052.502451 0.1312 MDMin: 24 15:51:44 -3052.504406 0.1017 MDMin: 25 15:51:45 -3052.506539 0.0655 MDMin: 26 15:51:45 -3052.507393 0.1835 MDMin: 27 15:51:46 -3052.509048 0.1221 MDMin: 28 15:51:47 -3052.511788 0.0932 MDMin: 29 15:51:48 -3052.512906 0.1400 MDMin: 30 15:51:49 -3052.513869 0.1076 MDMin: 31 15:51:50 -3052.515195 0.0808 MDMin: 32 15:51:50 -3052.516242 0.0642 MDMin: 33 15:51:51 -3052.516332 0.0657 MDMin: 34 15:51:52 -3052.515788 0.0678 MDMin: 35 15:51:53 -3052.515613 0.0764 MDMin: 36 15:51:53 -3052.515535 0.0776 MDMin: 37 15:51:54 -3052.515336 0.0845 MDMin: 38 15:51:54 -3052.515060 0.0919 MDMin: 39 15:51:55 -3052.514736 0.0706 MDMin: 40 15:51:55 -3052.514385 0.0331 MDMin: 41 15:51:56 -3052.514181 0.0369 MDMin: 42 15:51:56 -3052.514143 0.0275 MDMin: 43 15:51:56 -3052.513864 0.2057 MDMin: 44 15:51:57 -3052.513592 0.0990 MDMin: 45 15:51:58 -3052.512590 0.0781 MDMin: 46 15:51:59 -3052.512630 0.0867 MDMin: 47 15:52:00 -3052.513014 0.0971 MDMin: 48 15:52:00 -3052.514154 0.1288 MDMin: 49 15:52:01 -3052.514491 0.1384 MDMin: 50 15:52:02 -3052.515079 0.1225 MDMin: 51 15:52:02 -3052.516189 0.0766 MDMin: 52 15:52:03 -3052.516528 0.1677 MDMin: 53 15:52:04 -3052.516745 0.1320 MDMin: 54 15:52:04 -3052.517338 0.1287 MDMin: 55 15:52:05 -3052.518588 0.1294 MDMin: 56 15:52:05 -3052.519022 0.1145 MDMin: 57 15:52:06 -3052.519057 0.1267 MDMin: 58 15:52:06 -3052.519411 0.1284 MDMin: 59 15:52:08 -3052.520463 0.1104 MDMin: 60 15:52:08 -3052.520501 0.1280 MDMin: 61 15:52:09 -3052.520768 0.1072 MDMin: 62 15:52:10 -3052.521072 0.0916 MDMin: 63 15:52:11 -3052.520799 0.1292 MDMin: 64 15:52:12 -3052.521142 0.1246 MDMin: 65 15:52:12 -3052.522121 0.1221 MDMin: 66 15:52:13 -3052.522266 0.1176 MDMin: 67 15:52:14 -3052.522538 0.1063 MDMin: 68 15:52:15 -3052.523009 0.0735 MDMin: 69 15:52:15 -3052.522995 0.0658 MDMin: 70 15:52:16 -3052.522337 0.0756 MDMin: 71 15:52:16 -3052.521273 0.0781 MDMin: 72 15:52:17 -3052.520089 0.0941 MDMin: 73 15:52:17 -3052.519146 0.0887 MDMin: 74 15:52:18 -3052.518789 0.0806 MDMin: 75 15:52:19 -3052.518516 0.0693 MDMin: 76 15:52:20 -3052.518056 0.0526 MDMin: 77 15:52:21 -3052.517344 0.0318 MDMin: 78 15:52:21 -3052.515817 0.1962 MDMin: 79 15:52:22 -3052.515768 0.1184 MDMin: 80 15:52:23 -3052.515171 0.0826 MDMin: 81 15:52:23 -3052.515089 0.0938 MDMin: 82 15:52:24 -3052.515582 0.1063 MDMin: 83 15:52:25 -3052.516715 0.1279 MDMin: 84 15:52:25 -3052.516899 0.1275 MDMin: 85 15:52:25 -3052.517389 0.1105 MDMin: 86 15:52:26 -3052.518201 0.0648 MDMin: 87 15:52:26 -3052.518256 0.0643 MDMin: 88 15:52:26 -3052.517692 0.0757 MDMin: 89 15:52:27 -3052.516916 0.0705 MDMin: 90 15:52:28 -3052.516048 0.1811 MDMin: 91 15:52:28 -3052.516140 0.1306 MDMin: 92 15:52:29 -3052.515965 0.0861 MDMin: 93 15:52:29 -3052.515986 0.1104 MDMin: 94 15:52:30 -3052.517272 0.1359 MDMin: 95 15:52:31 -3052.516630 0.1238 MDMin: 96 15:52:31 -3052.517126 0.1018 MDMin: 97 15:52:32 -3052.517730 0.0651 MDMin: 98 15:52:33 -3052.517544 0.0709 MDMin: 99 15:52:33 -3052.516842 0.0793 MDMin: 100 15:52:34 -3052.515986 0.0739 MDMin: 101 15:52:35 -3052.515271 0.0572 MDMin: 102 15:52:35 -3052.514925 0.0499 MDMin: 103 15:52:36 -3052.514474 0.0399 MDMin: 104 15:52:37 -3052.513234 0.1910 MDMin: 105 15:52:37 -3052.513542 0.1088 MDMin: 106 15:52:38 -3052.513475 0.0951 MDMin: 107 15:52:39 -3052.514123 0.1134 MDMin: 108 15:52:39 -3052.515835 0.1206 MDMin: 109 15:52:40 -3052.516442 0.0931 MDMin: 110 15:52:40 -3052.516568 0.1442 MDMin: 111 15:52:41 -3052.516850 0.1113 MDMin: 112 15:52:41 -3052.517488 0.1272 MDMin: 113 15:52:42 -3052.517889 0.1214 MDMin: 114 15:52:43 -3052.518239 0.1050 MDMin: 115 15:52:44 -3052.518794 0.0599 MDMin: 116 15:52:44 -3052.518539 0.1629 MDMin: 117 15:52:45 -3052.518836 0.1257 MDMin: 118 15:52:45 -3052.519491 0.1287 MDMin: 119 15:52:46 -3052.520106 0.1190 MDMin: 120 15:52:47 -3052.520413 0.1032 MDMin: 121 15:52:47 -3052.520872 0.0663 MDMin: 122 15:52:47 -3052.520573 0.1577 MDMin: 123 15:52:48 -3052.520895 0.1229 MDMin: 124 15:52:49 -3052.521640 0.1309 MDMin: 125 15:52:49 -3052.521831 0.1160 MDMin: 126 15:52:50 -3052.522093 0.1009 MDMin: 127 15:52:51 -3052.522454 0.0740 MDMin: 128 15:52:51 -3052.522125 0.0701 MDMin: 129 15:52:52 -3052.521261 0.0767 MDMin: 130 15:52:52 -3052.520122 0.0810 MDMin: 131 15:52:53 -3052.518910 0.0693 MDMin: 132 15:52:53 -3052.518064 0.0522 MDMin: 133 15:52:55 -3052.517679 0.1749 MDMin: 134 15:52:55 -3052.517904 0.0962 MDMin: 135 15:52:55 -3052.517630 0.0925 MDMin: 136 15:52:56 -3052.517991 0.1142 MDMin: 137 15:52:56 -3052.518333 0.1154 MDMin: 138 15:52:57 -3052.518777 0.0925 MDMin: 139 15:52:58 -3052.519181 0.0600 MDMin: 140 15:52:59 -3052.518791 0.0680 MDMin: 141 15:53:00 -3052.518011 0.0659 MDMin: 142 15:53:00 -3052.516686 0.1709 MDMin: 143 15:53:02 -3052.516905 0.1180 MDMin: 144 15:53:02 -3052.516881 0.0928 MDMin: 145 15:53:02 -3052.517160 0.1197 MDMin: 146 15:53:03 -3052.517876 0.1137 MDMin: 147 15:53:03 -3052.518292 0.0910 MDMin: 148 15:53:04 -3052.518660 0.0593 MDMin: 149 15:53:04 -3052.518232 0.0670 MDMin: 150 15:53:04 -3052.517430 0.0669 MDMin: 151 15:53:05 -3052.516305 0.1702 MDMin: 152 15:53:05 -3052.516549 0.1183 MDMin: 153 15:53:06 -3052.516628 0.0969 MDMin: 154 15:53:07 -3052.517099 0.1255 MDMin: 155 15:53:07 -3052.517316 0.1129 MDMin: 156 15:53:08 -3052.517707 0.0908 MDMin: 157 15:53:08 -3052.518052 0.0601 MDMin: 158 15:53:08 -3052.517606 0.0666 MDMin: 159 15:53:09 -3052.516781 0.0696 MDMin: 160 15:53:10 -3052.515871 0.0579 MDMin: 161 15:53:10 -3052.515101 0.0460 MDMin: 162 15:53:11 -3052.514240 0.1758 MDMin: 163 15:53:12 -3052.514638 0.1008 MDMin: 164 15:53:12 -3052.514784 0.1022 MDMin: 165 15:53:13 -3052.515674 0.1254 MDMin: 166 15:53:13 -3052.515699 0.1139 MDMin: 167 15:53:13 -3052.516122 0.0903 MDMin: 168 15:53:14 -3052.516464 0.0569 MDMin: 169 15:53:14 -3052.516016 0.0644 MDMin: 170 15:53:14 -3052.515216 0.0648 MDMin: 171 15:53:15 -3052.514361 0.0534 MDMin: 172 15:53:15 -3052.513656 0.0430 MDMin: 173 15:53:15 -3052.513188 0.0359 MDMin: 174 15:53:16 -3052.511712 0.1798 MDMin: 175 15:53:17 -3052.512205 0.1044 MDMin: 176 15:53:18 -3052.512611 0.1059 MDMin: 177 15:53:18 -3052.513774 0.1275 MDMin: 178 15:53:19 -3052.514138 0.1132 MDMin: 179 15:53:19 -3052.514589 0.0875 MDMin: 180 15:53:20 -3052.514894 0.0532 MDMin: 181 15:53:20 -3052.514407 0.0609 MDMin: 182 15:53:21 -3052.513615 0.0597 MDMin: 183 15:53:22 -3052.512799 0.0491 MDMin: 184 15:53:23 -3052.512129 0.0400 MDMin: 185 15:53:23 -3052.511566 0.1769 MDMin: 186 15:53:24 -3052.512112 0.1006 MDMin: 187 15:53:25 -3052.512627 0.1116 MDMin: 188 15:53:25 -3052.513923 0.1077 MDMin: 189 15:53:26 -3052.514277 0.0867 MDMin: 190 15:53:27 -3052.514623 0.0467 MDMin: 191 15:53:27 -3052.513798 0.1689 MDMin: 192 15:53:28 -3052.514126 0.1282 MDMin: 193 15:53:29 -3052.514751 0.1178 MDMin: 194 15:53:29 -3052.515956 0.1119 MDMin: 195 15:53:30 -3052.516234 0.0954 MDMin: 196 15:53:30 -3052.516598 0.0503 MDMin: 197 15:53:31 -3052.515754 0.1609 MDMin: 198 15:53:31 -3052.516131 0.1232 MDMin: 199 15:53:32 -3052.516986 0.1319 MDMin: 200 15:53:32 -3052.517608 0.1105 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3052.491369 Iterations: 16 Function evaluations: 32 Formation Energy: 3.0979568523880516 Migration Energy: 0.7320886202419388 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:53:34 -4853.186435 0.7775 MDMin: 1 15:53:34 -4853.277934 0.6496 MDMin: 2 15:53:35 -4853.447037 0.4222 MDMin: 3 15:53:35 -4853.547981 0.3232 MDMin: 4 15:53:36 -4853.587311 0.3836 MDMin: 5 15:53:37 -4853.607724 0.2327 MDMin: 6 15:53:37 -4853.614370 0.1840 MDMin: 7 15:53:38 -4853.622529 0.1600 MDMin: 8 15:53:39 -4853.629266 0.1804 MDMin: 9 15:53:39 -4853.637156 0.1363 MDMin: 10 15:53:40 -4853.641115 0.1123 MDMin: 11 15:53:40 -4853.643569 0.1493 MDMin: 12 15:53:41 -4853.648048 0.1299 MDMin: 13 15:53:41 -4853.651501 0.1325 MDMin: 14 15:53:42 -4853.655214 0.1060 MDMin: 15 15:53:43 -4853.658329 0.0679 MDMin: 16 15:53:43 -4853.660247 0.0530 MDMin: 17 15:53:44 -4853.661555 0.0468 MDMin: 18 15:53:45 -4853.662368 0.1947 MDMin: 19 15:53:45 -4853.664969 0.1368 MDMin: 20 15:53:46 -4853.669184 0.1066 MDMin: 21 15:53:47 -4853.670686 0.1487 MDMin: 22 15:53:47 -4853.672829 0.1081 MDMin: 23 15:53:48 -4853.675076 0.0678 MDMin: 24 15:53:49 -4853.676386 0.0579 MDMin: 25 15:53:49 -4853.677026 0.0555 MDMin: 26 15:53:50 -4853.677307 0.0517 MDMin: 27 15:53:50 -4853.677532 0.0531 MDMin: 28 15:53:51 -4853.677711 0.0531 MDMin: 29 15:53:52 -4853.677861 0.0573 MDMin: 30 15:53:53 -4853.677967 0.0627 MDMin: 31 15:53:53 -4853.678048 0.0673 MDMin: 32 15:53:54 -4853.678126 0.0693 MDMin: 33 15:53:55 -4853.678221 0.0640 MDMin: 34 15:53:56 -4853.678334 0.0522 MDMin: 35 15:53:56 -4853.678441 0.0414 MDMin: 36 15:53:57 -4853.677498 0.2084 MDMin: 37 15:53:57 -4853.677323 0.0943 MDMin: 38 15:53:58 -4853.677138 0.0864 MDMin: 39 15:53:59 -4853.678479 0.1011 MDMin: 40 15:53:59 -4853.681109 0.1270 MDMin: 41 15:54:00 -4853.681270 0.1297 MDMin: 42 15:54:01 -4853.682634 0.0811 MDMin: 43 15:54:01 -4853.683293 0.0690 MDMin: 44 15:54:01 -4853.683075 0.0751 MDMin: 45 15:54:02 -4853.682561 0.0774 MDMin: 46 15:54:02 -4853.682120 0.0665 MDMin: 47 15:54:03 -4853.681973 0.0587 MDMin: 48 15:54:03 -4853.681871 0.0510 MDMin: 49 15:54:04 -4853.681674 0.0390 MDMin: 50 15:54:05 -4853.681342 0.0244 MDMin: 51 15:54:05 -4853.679546 0.2129 MDMin: 52 15:54:06 -4853.679782 0.0922 MDMin: 53 15:54:06 -4853.679763 0.0958 MDMin: 54 15:54:07 -4853.681270 0.1082 MDMin: 55 15:54:08 -4853.683604 0.1280 MDMin: 56 15:54:08 -4853.683745 0.1255 MDMin: 57 15:54:08 -4853.684754 0.0857 MDMin: 58 15:54:09 -4853.685343 0.0661 MDMin: 59 15:54:09 -4853.685047 0.0677 MDMin: 60 15:54:09 -4853.684373 0.0740 MDMin: 61 15:54:10 -4853.683614 0.0540 MDMin: 62 15:54:10 -4853.683057 0.0454 MDMin: 63 15:54:11 -4853.682899 0.0337 MDMin: 64 15:54:12 -4853.682510 0.0245 MDMin: 65 15:54:13 -4853.680415 0.2066 MDMin: 66 15:54:14 -4853.680784 0.1041 MDMin: 67 15:54:14 -4853.681013 0.1003 MDMin: 68 15:54:15 -4853.682454 0.1157 MDMin: 69 15:54:16 -4853.684990 0.1385 MDMin: 70 15:54:17 -4853.684473 0.1231 MDMin: 71 15:54:18 -4853.685177 0.0919 MDMin: 72 15:54:19 -4853.685743 0.0578 MDMin: 73 15:54:20 -4853.685476 0.0676 MDMin: 74 15:54:21 -4853.684772 0.0754 MDMin: 75 15:54:22 -4853.683960 0.0643 MDMin: 76 15:54:22 -4853.683385 0.0474 MDMin: 77 15:54:23 -4853.683177 0.0436 MDMin: 78 15:54:24 -4853.682739 0.0335 MDMin: 79 15:54:25 -4853.682057 0.0206 MDMin: 80 15:54:26 -4853.680155 0.2038 MDMin: 81 15:54:26 -4853.680667 0.1084 MDMin: 82 15:54:27 -4853.681134 0.1045 MDMin: 83 15:54:28 -4853.682754 0.1203 MDMin: 84 15:54:28 -4853.684542 0.1227 MDMin: 85 15:54:29 -4853.685270 0.0898 MDMin: 86 15:54:30 -4853.685780 0.0502 MDMin: 87 15:54:31 -4853.685444 0.0563 MDMin: 88 15:54:32 -4853.684452 0.1823 MDMin: 89 15:54:33 -4853.684816 0.1276 MDMin: 90 15:54:34 -4853.685301 0.1069 MDMin: 91 15:54:35 -4853.686412 0.1343 MDMin: 92 15:54:35 -4853.686528 0.1179 MDMin: 93 15:54:36 -4853.687063 0.0916 MDMin: 94 15:54:36 -4853.687516 0.0569 MDMin: 95 15:54:37 -4853.687151 0.0645 MDMin: 96 15:54:38 -4853.686398 0.0689 MDMin: 97 15:54:39 -4853.685588 0.0582 MDMin: 98 15:54:40 -4853.684945 0.0471 MDMin: 99 15:54:41 -4853.684573 0.0401 MDMin: 100 15:54:41 -4853.683957 0.1867 MDMin: 101 15:54:42 -4853.684434 0.1064 MDMin: 102 15:54:43 -4853.684846 0.1049 MDMin: 103 15:54:43 -4853.686161 0.1266 MDMin: 104 15:54:44 -4853.686004 0.1172 MDMin: 105 15:54:44 -4853.686542 0.0901 MDMin: 106 15:54:45 -4853.686961 0.0543 MDMin: 107 15:54:45 -4853.686570 0.0631 MDMin: 108 15:54:46 -4853.685843 0.0622 MDMin: 109 15:54:47 -4853.685085 0.0506 MDMin: 110 15:54:47 -4853.684484 0.0408 MDMin: 111 15:54:47 -4853.684066 0.0340 MDMin: 112 15:54:48 -4853.683124 0.1863 MDMin: 113 15:54:48 -4853.683663 0.1067 MDMin: 114 15:54:49 -4853.684201 0.1072 MDMin: 115 15:54:50 -4853.685645 0.1285 MDMin: 116 15:54:50 -4853.685555 0.1159 MDMin: 117 15:54:51 -4853.686070 0.0888 MDMin: 118 15:54:52 -4853.686445 0.0527 MDMin: 119 15:54:53 -4853.686018 0.0612 MDMin: 120 15:54:54 -4853.685276 0.0600 MDMin: 121 15:54:55 -4853.684516 0.0493 MDMin: 122 15:54:56 -4853.683906 0.0401 MDMin: 123 15:54:56 -4853.683457 0.0332 MDMin: 124 15:54:57 -4853.682799 0.1846 MDMin: 125 15:54:58 -4853.683384 0.1064 MDMin: 126 15:54:58 -4853.684037 0.1100 MDMin: 127 15:54:58 -4853.685623 0.1320 MDMin: 128 15:54:59 -4853.684913 0.1145 MDMin: 129 15:54:59 -4853.685399 0.0878 MDMin: 130 15:54:59 -4853.685738 0.0526 MDMin: 131 15:55:00 -4853.685284 0.0604 MDMin: 132 15:55:00 -4853.684525 0.0607 MDMin: 133 15:55:00 -4853.683753 0.0506 MDMin: 134 15:55:00 -4853.683122 0.0416 MDMin: 135 15:55:00 -4853.682651 0.0344 MDMin: 136 15:55:00 -4853.682067 0.0268 MDMin: 137 15:55:00 -4853.681307 0.1860 MDMin: 138 15:55:00 -4853.681983 0.1052 MDMin: 139 15:55:00 -4853.682796 0.1135 MDMin: 140 15:55:00 -4853.684390 0.1082 MDMin: 141 15:55:01 -4853.684799 0.0840 MDMin: 142 15:55:01 -4853.685136 0.0397 MDMin: 143 15:55:01 -4853.684514 0.1725 MDMin: 144 15:55:01 -4853.684874 0.1304 MDMin: 145 15:55:01 -4853.685611 0.1183 MDMin: 146 15:55:01 -4853.686808 0.1129 MDMin: 147 15:55:02 -4853.687101 0.0961 MDMin: 148 15:55:02 -4853.687502 0.0502 MDMin: 149 15:55:03 -4853.686994 0.1648 MDMin: 150 15:55:03 -4853.687410 0.1260 MDMin: 151 15:55:04 -4853.688382 0.1333 MDMin: 152 15:55:04 -4853.688805 0.1113 MDMin: 153 15:55:05 -4853.689053 0.0956 MDMin: 154 15:55:06 -4853.689360 0.0546 MDMin: 155 15:55:06 -4853.688922 0.0564 MDMin: 156 15:55:07 -4853.688045 0.0622 MDMin: 157 15:55:08 -4853.686964 0.0585 MDMin: 158 15:55:09 -4853.685874 0.0457 MDMin: 159 15:55:09 -4853.684940 0.1714 MDMin: 160 15:55:10 -4853.685436 0.1101 MDMin: 161 15:55:11 -4853.686023 0.1103 MDMin: 162 15:55:12 -4853.687264 0.1062 MDMin: 163 15:55:13 -4853.687537 0.0892 MDMin: 164 15:55:14 -4853.687868 0.0461 MDMin: 165 15:55:15 -4853.687041 0.1657 MDMin: 166 15:55:15 -4853.687401 0.1265 MDMin: 167 15:55:15 -4853.688142 0.1222 MDMin: 168 15:55:15 -4853.689007 0.1090 MDMin: 169 15:55:16 -4853.689248 0.0932 MDMin: 170 15:55:16 -4853.689533 0.0505 MDMin: 171 15:55:16 -4853.689060 0.0543 MDMin: 172 15:55:17 -4853.688150 0.1581 MDMin: 173 15:55:18 -4853.688511 0.1161 MDMin: 174 15:55:18 -4853.689224 0.1255 MDMin: 175 15:55:19 -4853.689618 0.1070 MDMin: 176 15:55:20 -4853.689839 0.0913 MDMin: 177 15:55:20 -4853.690079 0.0550 MDMin: 178 15:55:21 -4853.689563 0.0569 MDMin: 179 15:55:21 -4853.688675 0.0619 MDMin: 180 15:55:22 -4853.687602 0.0558 MDMin: 181 15:55:23 -4853.686238 0.1642 MDMin: 182 15:55:23 -4853.686575 0.1187 MDMin: 183 15:55:24 -4853.687101 0.1076 MDMin: 184 15:55:24 -4853.688184 0.1341 MDMin: 185 15:55:25 -4853.687368 0.1049 MDMin: 186 15:55:25 -4853.687673 0.0827 MDMin: 187 15:55:26 -4853.687821 0.0547 MDMin: 188 15:55:26 -4853.687204 0.0590 MDMin: 189 15:55:26 -4853.686298 0.0624 MDMin: 190 15:55:27 -4853.685344 0.0548 MDMin: 191 15:55:27 -4853.684519 0.0454 MDMin: 192 15:55:28 -4853.683965 0.0379 MDMin: 193 15:55:28 -4853.683343 0.0307 MDMin: 194 15:55:29 -4853.682551 0.0218 MDMin: 195 15:55:30 -4853.680642 0.1789 MDMin: 196 15:55:30 -4853.681288 0.1051 MDMin: 197 15:55:31 -4853.682186 0.1166 MDMin: 198 15:55:32 -4853.684117 0.1382 MDMin: 199 15:55:32 -4853.683700 0.1080 MDMin: 200 15:55:33 -4853.684105 0.0803 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4853.659206 Iterations: 16 Function evaluations: 32 Formation Energy: 3.0970002205740457 Migration Energy: 0.738384987867903 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7412397201217118, 3.1001635133773107] [6, 0.7320886202419388, 3.0979568523880516] [7, 0.738384987867903, 3.0970002205740457] [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: [0.7412397201217118, 0.7320886202419388] Fitting Results: (array([0.71951843, 2.7151615 ]), 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: [0.7320886202419388, 0.738384987867903] Fitting Results: (array([ 0.74909377, -3.67311248]), 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: [0.7412397201217118, 0.7320886202419388, 0.738384987867903] Fitting Results: (array([0.73277698, 0.86087559]), array([3.39268712e-05]), 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: [3.1001635133773107, 3.0979568523880516] Fitting Results: (array([3.09492572, 0.65472359]), 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: [3.0979568523880516, 3.0970002205740457] Fitting Results: (array([3.09537319, 0.55807038]), 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: [3.1001635133773107, 3.0979568523880516, 3.0970002205740457] Fitting Results: (array([3.09512632, 0.62666864]), array([7.76621374e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7490937706018262, 0.016316788273655125] Vacancy Formation Energy: [3.095373193236839, 0.0002468695028410295] 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" 0.7490937706018262 "source-unit" "eV" "source-std-uncert-value" 0.016316788273655125 } "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" [ "bcc" ] } "host-a" { "source-value" 3.307898890972138 "source-unit" "angstrom" } "host-b" { "source-value" 3.307898890972138 "source-unit" "angstrom" } "host-c" { "source-value" 3.307898890972138 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Nb" ] } } { "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" 3.095373193236839 "source-unit" "eV" "source-std-uncert-value" 0.0002468695028410295 } "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" [ "bcc" ] } "host-a" { "source-value" 3.307898890972138 "source-unit" "angstrom" } "host-b" { "source-value" 3.307898890972138 "source-unit" "angstrom" } "host-c" { "source-value" 3.307898890972138 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.182465960107617 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.307898890972138 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.307898890972138 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.307898890972138 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Nb" ] } } ]