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: V EAM_Dynamo_HanZepedaAckland_2003_V__MO_411020944797_000 bcc [3.029999911785126] 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 17:44:49 -1315.743071 0.9662 MDMin: 1 17:44:49 -1315.839892 0.8011 MDMin: 2 17:44:50 -1316.049082 0.5120 MDMin: 3 17:44:50 -1316.232086 0.2752 MDMin: 4 17:44:50 -1316.319913 0.3394 MDMin: 5 17:44:51 -1316.336929 0.2136 MDMin: 6 17:44:51 -1316.342197 0.0916 MDMin: 7 17:44:51 -1316.349388 0.0739 MDMin: 8 17:44:52 -1316.356372 0.0562 MDMin: 9 17:44:53 -1316.361866 0.0694 MDMin: 10 17:44:54 -1316.363456 0.1427 MDMin: 11 17:44:54 -1316.363685 0.0824 MDMin: 12 17:44:56 -1316.364196 0.0431 MDMin: 13 17:44:56 -1316.364504 0.0265 MDMin: 14 17:44:57 -1316.364906 0.0248 MDMin: 15 17:44:57 -1316.365507 0.0243 MDMin: 16 17:44:58 -1316.365948 0.0352 MDMin: 17 17:44:59 -1316.366230 0.0398 MDMin: 18 17:44:59 -1316.366301 0.0176 MDMin: 19 17:44:59 -1316.366410 0.0218 MDMin: 20 17:45:00 -1316.366550 0.0202 MDMin: 21 17:45:00 -1316.366684 0.0217 MDMin: 22 17:45:01 -1316.366770 0.0192 MDMin: 23 17:45:01 -1316.366855 0.0195 MDMin: 24 17:45:02 -1316.366891 0.0195 MDMin: 25 17:45:03 -1316.366992 0.0206 MDMin: 26 17:45:03 -1316.367024 0.0201 MDMin: 27 17:45:04 -1316.367122 0.0133 MDMin: 28 17:45:04 -1316.367117 0.0209 MDMin: 29 17:45:05 -1316.367205 0.0147 MDMin: 30 17:45:05 -1316.367198 0.0195 MDMin: 31 17:45:05 -1316.367274 0.0133 MDMin: 32 17:45:05 -1316.367277 0.0201 MDMin: 33 17:45:05 -1316.367347 0.0167 MDMin: 34 17:45:05 -1316.367344 0.0182 MDMin: 35 17:45:05 -1316.367391 0.0172 MDMin: 36 17:45:06 -1316.367399 0.0184 MDMin: 37 17:45:06 -1316.367441 0.0176 MDMin: 38 17:45:07 -1316.367457 0.0181 MDMin: 39 17:45:08 -1316.367489 0.0174 MDMin: 40 17:45:08 -1316.367511 0.0178 MDMin: 41 17:45:09 -1316.367533 0.0172 MDMin: 42 17:45:09 -1316.367560 0.0176 MDMin: 43 17:45:10 -1316.367574 0.0171 MDMin: 44 17:45:10 -1316.367605 0.0174 MDMin: 45 17:45:10 -1316.367613 0.0170 MDMin: 46 17:45:11 -1316.367649 0.0173 MDMin: 47 17:45:12 -1316.367650 0.0170 MDMin: 48 17:45:12 -1316.367691 0.0172 MDMin: 49 17:45:13 -1316.367687 0.0170 MDMin: 50 17:45:13 -1316.367733 0.0172 MDMin: 51 17:45:14 -1316.367723 0.0170 MDMin: 52 17:45:14 -1316.367774 0.0172 MDMin: 53 17:45:15 -1316.367759 0.0170 MDMin: 54 17:45:15 -1316.367811 0.0175 MDMin: 55 17:45:15 -1316.367786 0.0192 MDMin: 56 17:45:15 -1316.367846 0.0209 MDMin: 57 17:45:15 -1316.367830 0.0226 MDMin: 58 17:45:15 -1316.367874 0.0244 MDMin: 59 17:45:15 -1316.367862 0.0266 MDMin: 60 17:45:16 -1316.367904 0.0296 MDMin: 61 17:45:16 -1316.367902 0.0328 MDMin: 62 17:45:16 -1316.367940 0.0374 MDMin: 63 17:45:16 -1316.367944 0.0419 MDMin: 64 17:45:16 -1316.367977 0.0485 MDMin: 65 17:45:16 -1316.367985 0.0547 MDMin: 66 17:45:16 -1316.368015 0.0643 MDMin: 67 17:45:17 -1316.368029 0.0726 MDMin: 68 17:45:17 -1316.368058 0.0836 MDMin: 69 17:45:18 -1316.368078 0.0913 MDMin: 70 17:45:18 -1316.368104 0.0965 MDMin: 71 17:45:19 -1316.368130 0.0955 MDMin: 72 17:45:19 -1316.368155 0.0850 MDMin: 73 17:45:20 -1316.368187 0.0815 MDMin: 74 17:45:21 -1316.368212 0.0743 MDMin: 75 17:45:21 -1316.368248 0.0707 MDMin: 76 17:45:22 -1316.368275 0.0660 MDMin: 77 17:45:22 -1316.368320 0.0657 MDMin: 78 17:45:23 -1316.368354 0.0655 MDMin: 79 17:45:24 -1316.368408 0.0686 MDMin: 80 17:45:24 -1316.368451 0.0733 MDMin: 81 17:45:25 -1316.368519 0.0817 MDMin: 82 17:45:25 -1316.368583 0.0943 MDMin: 83 17:45:26 -1316.368673 0.1135 MDMin: 84 17:45:26 -1316.368767 0.1427 MDMin: 85 17:45:26 -1316.368887 0.1883 MDMin: 86 17:45:27 -1316.369035 0.2591 MDMin: 87 17:45:27 -1316.369208 0.3546 MDMin: 88 17:45:28 -1316.369449 0.3645 MDMin: 89 17:45:28 -1316.369739 0.1986 MDMin: 90 17:45:29 -1316.370243 0.2141 MDMin: 91 17:45:29 -1316.370521 0.1904 MDMin: 92 17:45:30 -1316.370923 0.2648 MDMin: 93 17:45:30 -1316.371676 0.4289 MDMin: 94 17:45:31 -1316.372699 0.6269 MDMin: 95 17:45:32 -1316.374099 0.6575 MDMin: 96 17:45:32 -1316.376029 0.6168 MDMin: 97 17:45:33 -1316.378000 0.3480 MDMin: 98 17:45:33 -1316.380660 0.1857 MDMin: 99 17:45:34 -1316.383320 0.1516 MDMin: 100 17:45:34 -1316.387075 0.1473 MDMin: 101 17:45:35 -1316.393628 0.1732 MDMin: 102 17:45:35 -1316.405715 0.2462 MDMin: 103 17:45:36 -1316.429237 0.3496 MDMin: 104 17:45:37 -1316.480138 0.5213 MDMin: 105 17:45:38 -1316.584936 0.5900 MDMin: 106 17:45:39 -1316.664895 0.3352 MDMin: 107 17:45:39 -1316.705135 0.2441 MDMin: 108 17:45:40 -1316.713060 0.2194 MDMin: 109 17:45:40 -1316.716646 0.1686 MDMin: 110 17:45:41 -1316.718710 0.1534 MDMin: 111 17:45:41 -1316.719253 0.1690 MDMin: 112 17:45:41 -1316.719115 0.1294 MDMin: 113 17:45:41 -1316.718686 0.1297 MDMin: 114 17:45:41 -1316.717930 0.1030 MDMin: 115 17:45:41 -1316.716941 0.1249 MDMin: 116 17:45:41 -1316.716056 0.1114 MDMin: 117 17:45:41 -1316.715264 0.0648 MDMin: 118 17:45:41 -1316.714293 0.0638 MDMin: 119 17:45:41 -1316.713110 0.0793 MDMin: 120 17:45:42 -1316.711947 0.1026 MDMin: 121 17:45:42 -1316.711094 0.0699 MDMin: 122 17:45:42 -1316.710282 0.0451 MDMin: 123 17:45:42 -1316.709269 0.0455 MDMin: 124 17:45:42 -1316.708098 0.0673 MDMin: 125 17:45:42 -1316.707071 0.0802 MDMin: 126 17:45:42 -1316.706392 0.0415 MDMin: 127 17:45:42 -1316.705651 0.0279 MDMin: 128 17:45:42 -1316.704711 0.0354 MDMin: 129 17:45:42 -1316.703689 0.0532 MDMin: 130 17:45:42 -1316.702926 0.0545 MDMin: 131 17:45:43 -1316.702450 0.0255 MDMin: 132 17:45:43 -1316.701837 0.0269 MDMin: 133 17:45:43 -1316.701055 0.0286 MDMin: 134 17:45:43 -1316.700246 0.0364 MDMin: 135 17:45:43 -1316.699741 0.0314 MDMin: 136 17:45:43 -1316.699454 0.0294 MDMin: 137 17:45:43 -1316.699000 0.0289 MDMin: 138 17:45:43 -1316.698367 0.0316 MDMin: 139 17:45:43 -1316.697601 0.0359 MDMin: 140 17:45:43 -1316.696987 0.0407 MDMin: 141 17:45:43 -1316.696785 0.0424 MDMin: 142 17:45:43 -1316.696390 0.0464 MDMin: 143 17:45:43 -1316.695826 0.0536 MDMin: 144 17:45:43 -1316.695128 0.0655 MDMin: 145 17:45:43 -1316.694373 0.0845 MDMin: 146 17:45:43 -1316.693726 0.1108 MDMin: 147 17:45:44 -1316.693360 0.1347 MDMin: 148 17:45:44 -1316.693113 0.1573 MDMin: 149 17:45:44 -1316.692795 0.1975 MDMin: 150 17:45:44 -1316.692408 0.2700 MDMin: 151 17:45:44 -1316.691995 0.3418 MDMin: 152 17:45:44 -1316.691565 0.3473 MDMin: 153 17:45:44 -1316.691126 0.3471 MDMin: 154 17:45:44 -1316.690747 0.3638 MDMin: 155 17:45:44 -1316.690515 0.3169 MDMin: 156 17:45:44 -1316.690294 0.2362 MDMin: 157 17:45:44 -1316.689997 0.1153 MDMin: 158 17:45:44 -1316.689657 0.0867 MDMin: 159 17:45:44 -1316.689451 0.0502 MDMin: 160 17:45:45 -1316.689277 0.0459 MDMin: 161 17:45:45 -1316.689023 0.0454 MDMin: 162 17:45:45 -1316.688568 0.1285 MDMin: 163 17:45:45 -1316.688985 0.0997 MDMin: 164 17:45:45 -1316.689049 0.0561 MDMin: 165 17:45:45 -1316.688567 0.0614 MDMin: 166 17:45:45 -1316.687950 0.1060 MDMin: 167 17:45:45 -1316.687624 0.0862 MDMin: 168 17:45:45 -1316.687271 0.1035 MDMin: 169 17:45:45 -1316.686817 0.1387 MDMin: 170 17:45:45 -1316.686309 0.2147 MDMin: 171 17:45:45 -1316.685820 0.3196 MDMin: 172 17:45:45 -1316.685365 0.3563 MDMin: 173 17:45:46 -1316.684912 0.2375 MDMin: 174 17:45:46 -1316.684522 0.2739 MDMin: 175 17:45:47 -1316.684373 0.1654 MDMin: 176 17:45:47 -1316.684107 0.2137 MDMin: 177 17:45:47 -1316.683749 0.3067 MDMin: 178 17:45:48 -1316.683357 0.3651 MDMin: 179 17:45:48 -1316.682951 0.1369 MDMin: 180 17:45:49 -1316.682579 0.2890 MDMin: 181 17:45:50 -1316.682548 0.1742 MDMin: 182 17:45:50 -1316.682442 0.0739 MDMin: 183 17:45:50 -1316.682391 0.0253 MDMin: 184 17:45:51 -1316.682277 0.0208 MDMin: 185 17:45:51 -1316.682116 0.0203 MDMin: 186 17:45:52 -1316.681923 0.0490 MDMin: 187 17:45:52 -1316.681775 0.0927 MDMin: 188 17:45:52 -1316.681735 0.0189 MDMin: 189 17:45:53 -1316.681651 0.0185 MDMin: 190 17:45:53 -1316.681540 0.0180 MDMin: 191 17:45:53 -1316.681414 0.0376 MDMin: 192 17:45:53 -1316.681323 0.0695 MDMin: 193 17:45:53 -1316.681297 0.0189 MDMin: 194 17:45:53 -1316.681245 0.0191 MDMin: 195 17:45:54 -1316.681174 0.0195 MDMin: 196 17:45:54 -1316.681092 0.0200 MDMin: 197 17:45:54 -1316.681018 0.0545 MDMin: 198 17:45:54 -1316.680992 0.0333 MDMin: 199 17:45:55 -1316.680979 0.0206 MDMin: 200 17:45:55 -1316.680955 0.0208 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1316.888360 Iterations: 15 Function evaluations: 30 Formation Energy: 2.6184820169924024 Migration Energy: 0.19321425514158364 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:45:56 -2280.349914 0.9663 MDMin: 1 17:45:56 -2280.446486 0.8017 MDMin: 2 17:45:57 -2280.655349 0.5129 MDMin: 3 17:45:58 -2280.838708 0.2758 MDMin: 4 17:45:58 -2280.928543 0.3399 MDMin: 5 17:45:59 -2280.947297 0.2580 MDMin: 6 17:46:00 -2280.952510 0.0934 MDMin: 7 17:46:00 -2280.960263 0.0759 MDMin: 8 17:46:01 -2280.968123 0.0591 MDMin: 9 17:46:01 -2280.974493 0.1544 MDMin: 10 17:46:02 -2280.976326 0.0964 MDMin: 11 17:46:03 -2280.976615 0.0564 MDMin: 12 17:46:03 -2280.977419 0.0427 MDMin: 13 17:46:04 -2280.978451 0.0312 MDMin: 14 17:46:05 -2280.979385 0.0438 MDMin: 15 17:46:05 -2280.980300 0.0466 MDMin: 16 17:46:06 -2280.980627 0.0332 MDMin: 17 17:46:07 -2280.980966 0.0225 MDMin: 18 17:46:08 -2280.981245 0.0231 MDMin: 19 17:46:08 -2280.981690 0.0261 MDMin: 20 17:46:09 -2280.981927 0.0321 MDMin: 21 17:46:09 -2280.982109 0.0191 MDMin: 22 17:46:10 -2280.982246 0.0228 MDMin: 23 17:46:10 -2280.982364 0.0230 MDMin: 24 17:46:11 -2280.982560 0.0252 MDMin: 25 17:46:11 -2280.982657 0.0232 MDMin: 26 17:46:12 -2280.982781 0.0170 MDMin: 27 17:46:12 -2280.982808 0.0229 MDMin: 28 17:46:13 -2280.982926 0.0218 MDMin: 29 17:46:14 -2280.982991 0.0232 MDMin: 30 17:46:15 -2280.983086 0.0215 MDMin: 31 17:46:15 -2280.983142 0.0212 MDMin: 32 17:46:16 -2280.983197 0.0208 MDMin: 33 17:46:17 -2280.983260 0.0217 MDMin: 34 17:46:17 -2280.983314 0.0216 MDMin: 35 17:46:17 -2280.983394 0.0219 MDMin: 36 17:46:17 -2280.983437 0.0212 MDMin: 37 17:46:18 -2280.983518 0.0213 MDMin: 38 17:46:18 -2280.983548 0.0212 MDMin: 39 17:46:19 -2280.983637 0.0216 MDMin: 40 17:46:19 -2280.983669 0.0217 MDMin: 41 17:46:20 -2280.983773 0.0220 MDMin: 42 17:46:21 -2280.983805 0.0218 MDMin: 43 17:46:21 -2280.983916 0.0220 MDMin: 44 17:46:22 -2280.983949 0.0222 MDMin: 45 17:46:22 -2280.984075 0.0226 MDMin: 46 17:46:23 -2280.984122 0.0239 MDMin: 47 17:46:24 -2280.984270 0.0263 MDMin: 48 17:46:24 -2280.984335 0.0286 MDMin: 49 17:46:25 -2280.984508 0.0321 MDMin: 50 17:46:25 -2280.984606 0.0361 MDMin: 51 17:46:26 -2280.984822 0.0418 MDMin: 52 17:46:27 -2280.984980 0.0491 MDMin: 53 17:46:27 -2280.985266 0.0589 MDMin: 54 17:46:28 -2280.985522 0.0721 MDMin: 55 17:46:28 -2280.985923 0.0910 MDMin: 56 17:46:29 -2280.986356 0.1186 MDMin: 57 17:46:29 -2280.986976 0.1608 MDMin: 58 17:46:30 -2280.987748 0.2287 MDMin: 59 17:46:31 -2280.988807 0.3490 MDMin: 60 17:46:31 -2280.990220 0.5531 MDMin: 61 17:46:32 -2280.992044 0.6723 MDMin: 62 17:46:32 -2280.994755 0.4892 MDMin: 63 17:46:33 -2281.000129 0.3894 MDMin: 64 17:46:33 -2281.001505 0.2145 MDMin: 65 17:46:35 -2281.006191 0.1559 MDMin: 66 17:46:35 -2281.014330 0.1802 MDMin: 67 17:46:36 -2281.031892 0.2752 MDMin: 68 17:46:37 -2281.073448 0.4278 MDMin: 69 17:46:37 -2281.170350 0.6195 MDMin: 70 17:46:38 -2281.263573 0.3471 MDMin: 71 17:46:38 -2281.306617 0.3264 MDMin: 72 17:46:39 -2281.312957 0.2008 MDMin: 73 17:46:39 -2281.320369 0.1833 MDMin: 74 17:46:40 -2281.325020 0.1333 MDMin: 75 17:46:41 -2281.325598 0.1571 MDMin: 76 17:46:41 -2281.324777 0.1640 MDMin: 77 17:46:41 -2281.324683 0.1191 MDMin: 78 17:46:42 -2281.324015 0.1078 MDMin: 79 17:46:43 -2281.323192 0.0842 MDMin: 80 17:46:43 -2281.322296 0.0774 MDMin: 81 17:46:44 -2281.321620 0.0878 MDMin: 82 17:46:45 -2281.321111 0.0555 MDMin: 83 17:46:46 -2281.320488 0.0495 MDMin: 84 17:46:46 -2281.319751 0.0701 MDMin: 85 17:46:47 -2281.319061 0.0996 MDMin: 86 17:46:47 -2281.318592 0.0804 MDMin: 87 17:46:48 -2281.318214 0.0439 MDMin: 88 17:46:48 -2281.317753 0.0425 MDMin: 89 17:46:48 -2281.317197 0.0591 MDMin: 90 17:46:48 -2281.316632 0.0864 MDMin: 91 17:46:49 -2281.316213 0.0698 MDMin: 92 17:46:49 -2281.315854 0.0459 MDMin: 93 17:46:50 -2281.315389 0.0513 MDMin: 94 17:46:50 -2281.314801 0.0602 MDMin: 95 17:46:51 -2281.314176 0.0746 MDMin: 96 17:46:53 -2281.313661 0.0930 MDMin: 97 17:46:53 -2281.313241 0.1171 MDMin: 98 17:46:54 -2281.312796 0.1575 MDMin: 99 17:46:55 -2281.312301 0.2382 MDMin: 100 17:46:56 -2281.311792 0.3704 MDMin: 101 17:46:56 -2281.311288 0.4255 MDMin: 102 17:46:57 -2281.310750 0.4099 MDMin: 103 17:46:57 -2281.310133 0.2654 MDMin: 104 17:46:58 -2281.309716 0.1845 MDMin: 105 17:46:59 -2281.309550 0.1260 MDMin: 106 17:47:00 -2281.309184 0.0945 MDMin: 107 17:47:00 -2281.308658 0.0601 MDMin: 108 17:47:01 -2281.308058 0.1126 MDMin: 109 17:47:01 -2281.307762 0.0767 MDMin: 110 17:47:01 -2281.307622 0.0340 MDMin: 111 17:47:01 -2281.307332 0.0296 MDMin: 112 17:47:01 -2281.306912 0.0247 MDMin: 113 17:47:02 -2281.306382 0.0391 MDMin: 114 17:47:02 -2281.305919 0.0861 MDMin: 115 17:47:03 -2281.305802 0.0209 MDMin: 116 17:47:03 -2281.305549 0.0203 MDMin: 117 17:47:03 -2281.305209 0.0194 MDMin: 118 17:47:03 -2281.304822 0.0379 MDMin: 119 17:47:04 -2281.304543 0.0531 MDMin: 120 17:47:05 -2281.304432 0.0249 MDMin: 121 17:47:06 -2281.304238 0.0268 MDMin: 122 17:47:07 -2281.303964 0.0298 MDMin: 123 17:47:07 -2281.303622 0.0338 MDMin: 124 17:47:08 -2281.303239 0.0390 MDMin: 125 17:47:09 -2281.302926 0.0870 MDMin: 126 17:47:09 -2281.302843 0.0463 MDMin: 127 17:47:10 -2281.302703 0.0497 MDMin: 128 17:47:10 -2281.302506 0.0556 MDMin: 129 17:47:10 -2281.302264 0.0654 MDMin: 130 17:47:10 -2281.301995 0.0820 MDMin: 131 17:47:11 -2281.301743 0.1084 MDMin: 132 17:47:11 -2281.301595 0.1354 MDMin: 133 17:47:11 -2281.301529 0.1534 MDMin: 134 17:47:11 -2281.301429 0.1895 MDMin: 135 17:47:11 -2281.301303 0.2611 MDMin: 136 17:47:12 -2281.301166 0.3432 MDMin: 137 17:47:12 -2281.301027 0.3473 MDMin: 138 17:47:12 -2281.300791 0.3615 MDMin: 139 17:47:13 -2281.301257 0.2496 MDMin: 140 17:47:13 -2281.301162 0.2221 MDMin: 141 17:47:14 -2281.301107 0.0677 MDMin: 142 17:47:15 -2281.300930 0.0571 MDMin: 143 17:47:15 -2281.300717 0.0650 MDMin: 144 17:47:16 -2281.300516 0.0755 MDMin: 145 17:47:16 -2281.300343 0.0842 MDMin: 146 17:47:17 -2281.300173 0.0927 MDMin: 147 17:47:18 -2281.299997 0.0974 MDMin: 148 17:47:18 -2281.299824 0.0975 MDMin: 149 17:47:19 -2281.299672 0.0910 MDMin: 150 17:47:20 -2281.299546 0.0896 MDMin: 151 17:47:21 -2281.299441 0.0858 MDMin: 152 17:47:22 -2281.299345 0.0991 MDMin: 153 17:47:22 -2281.299254 0.1179 MDMin: 154 17:47:23 -2281.299172 0.1456 MDMin: 155 17:47:23 -2281.299104 0.1913 MDMin: 156 17:47:24 -2281.299048 0.2606 MDMin: 157 17:47:25 -2281.298998 0.3370 MDMin: 158 17:47:25 -2281.298951 0.3836 MDMin: 159 17:47:25 -2281.298908 0.2944 MDMin: 160 17:47:26 -2281.298873 0.1736 MDMin: 161 17:47:27 -2281.298855 0.1269 MDMin: 162 17:47:27 -2281.298840 0.1711 MDMin: 163 17:47:28 -2281.298825 0.2565 MDMin: 164 17:47:28 -2281.298812 0.3522 MDMin: 165 17:47:29 -2281.298802 0.3544 MDMin: 166 17:47:30 -2281.298797 0.2758 MDMin: 167 17:47:31 -2281.298797 0.2385 MDMin: 168 17:47:31 -2281.298800 0.1190 MDMin: 169 17:47:32 -2281.298804 0.0937 MDMin: 170 17:47:32 -2281.298813 0.0745 MDMin: 171 17:47:32 -2281.298826 0.1285 MDMin: 172 17:47:33 -2281.298841 0.1678 MDMin: 173 17:47:34 -2281.298848 0.0419 MDMin: 174 17:47:34 -2281.298862 0.0364 MDMin: 175 17:47:35 -2281.298883 0.0296 MDMin: 176 17:47:35 -2281.298915 0.0493 MDMin: 177 17:47:36 -2281.298954 0.1452 MDMin: 178 17:47:37 -2281.298973 0.0948 MDMin: 179 17:47:37 -2281.298981 0.0274 MDMin: 180 17:47:38 -2281.299001 0.0199 MDMin: 181 17:47:39 -2281.299030 0.0236 MDMin: 182 17:47:40 -2281.299070 0.0480 MDMin: 183 17:47:40 -2281.299111 0.0989 MDMin: 184 17:47:41 -2281.299130 0.0280 MDMin: 185 17:47:42 -2281.299152 0.0162 MDMin: 186 17:47:43 -2281.299185 0.0160 MDMin: 187 17:47:44 -2281.299231 0.0314 MDMin: 188 17:47:44 -2281.299281 0.0650 MDMin: 189 17:47:45 -2281.299311 0.0458 MDMin: 190 17:47:45 -2281.299330 0.0155 MDMin: 191 17:47:45 -2281.299363 0.0153 MDMin: 192 17:47:45 -2281.299412 0.0152 MDMin: 193 17:47:45 -2281.299478 0.0187 MDMin: 194 17:47:46 -2281.299556 0.0545 MDMin: 195 17:47:46 -2281.299597 0.0545 MDMin: 196 17:47:47 -2281.299610 0.0216 MDMin: 197 17:47:48 -2281.299642 0.0143 MDMin: 198 17:47:48 -2281.299688 0.0141 MDMin: 199 17:47:48 -2281.299746 0.0221 MDMin: 200 17:47:48 -2281.299805 0.0376 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2281.508667 Iterations: 15 Function evaluations: 31 Formation Energy: 2.615992799163905 Migration Energy: 0.17543833850004376 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:47:51 -3626.551831 0.9664 MDMin: 1 17:47:52 -3626.648319 0.8019 MDMin: 2 17:47:53 -3626.857084 0.5130 MDMin: 3 17:47:54 -3627.040530 0.2761 MDMin: 4 17:47:55 -3627.130974 0.3404 MDMin: 5 17:47:55 -3627.150139 0.2661 MDMin: 6 17:47:56 -3627.155465 0.0933 MDMin: 7 17:47:57 -3627.163470 0.0762 MDMin: 8 17:47:58 -3627.171708 0.0598 MDMin: 9 17:47:59 -3627.178540 0.1584 MDMin: 10 17:47:59 -3627.180635 0.1034 MDMin: 11 17:48:00 -3627.180992 0.0588 MDMin: 12 17:48:00 -3627.181921 0.0440 MDMin: 13 17:48:00 -3627.183166 0.0325 MDMin: 14 17:48:00 -3627.184311 0.0460 MDMin: 15 17:48:01 -3627.185439 0.0497 MDMin: 16 17:48:01 -3627.185849 0.0375 MDMin: 17 17:48:02 -3627.186253 0.0238 MDMin: 18 17:48:02 -3627.186601 0.0238 MDMin: 19 17:48:03 -3627.187155 0.0271 MDMin: 20 17:48:04 -3627.187480 0.0346 MDMin: 21 17:48:05 -3627.187729 0.0197 MDMin: 22 17:48:05 -3627.187894 0.0235 MDMin: 23 17:48:06 -3627.188022 0.0235 MDMin: 24 17:48:06 -3627.188270 0.0262 MDMin: 25 17:48:07 -3627.188410 0.0264 MDMin: 26 17:48:07 -3627.188607 0.0181 MDMin: 27 17:48:08 -3627.188654 0.0240 MDMin: 28 17:48:09 -3627.188778 0.0223 MDMin: 29 17:48:10 -3627.188867 0.0247 MDMin: 30 17:48:10 -3627.189000 0.0245 MDMin: 31 17:48:11 -3627.189114 0.0240 MDMin: 32 17:48:12 -3627.189201 0.0224 MDMin: 33 17:48:12 -3627.189286 0.0231 MDMin: 34 17:48:13 -3627.189366 0.0236 MDMin: 35 17:48:13 -3627.189486 0.0245 MDMin: 36 17:48:13 -3627.189582 0.0245 MDMin: 37 17:48:13 -3627.189717 0.0242 MDMin: 38 17:48:14 -3627.189798 0.0242 MDMin: 39 17:48:14 -3627.189937 0.0265 MDMin: 40 17:48:15 -3627.190042 0.0284 MDMin: 41 17:48:16 -3627.190227 0.0320 MDMin: 42 17:48:17 -3627.190376 0.0351 MDMin: 43 17:48:18 -3627.190598 0.0402 MDMin: 44 17:48:18 -3627.190789 0.0449 MDMin: 45 17:48:19 -3627.191071 0.0524 MDMin: 46 17:48:20 -3627.191375 0.0627 MDMin: 47 17:48:21 -3627.191794 0.0779 MDMin: 48 17:48:21 -3627.192302 0.0996 MDMin: 49 17:48:21 -3627.192944 0.1322 MDMin: 50 17:48:22 -3627.193812 0.1816 MDMin: 51 17:48:22 -3627.194915 0.2642 MDMin: 52 17:48:23 -3627.196518 0.4159 MDMin: 53 17:48:23 -3627.198630 0.6233 MDMin: 54 17:48:24 -3627.201487 0.6646 MDMin: 55 17:48:25 -3627.206143 0.4015 MDMin: 56 17:48:26 -3627.214736 0.3712 MDMin: 57 17:48:26 -3627.219049 0.1635 MDMin: 58 17:48:27 -3627.232080 0.2320 MDMin: 59 17:48:28 -3627.264538 0.3644 MDMin: 60 17:48:28 -3627.349973 0.5850 MDMin: 61 17:48:29 -3627.461443 0.4088 MDMin: 62 17:48:31 -3627.509793 0.2901 MDMin: 63 17:48:31 -3627.515615 0.1736 MDMin: 64 17:48:32 -3627.523228 0.1644 MDMin: 65 17:48:33 -3627.528015 0.1308 MDMin: 66 17:48:34 -3627.529144 0.1609 MDMin: 67 17:48:34 -3627.528981 0.1491 MDMin: 68 17:48:35 -3627.528745 0.1408 MDMin: 69 17:48:36 -3627.528260 0.1458 MDMin: 70 17:48:36 -3627.527458 0.1282 MDMin: 71 17:48:36 -3627.526370 0.0895 MDMin: 72 17:48:37 -3627.525244 0.1203 MDMin: 73 17:48:38 -3627.524672 0.1563 MDMin: 74 17:48:38 -3627.524622 0.0916 MDMin: 75 17:48:38 -3627.524360 0.0443 MDMin: 76 17:48:38 -3627.524048 0.0420 MDMin: 77 17:48:38 -3627.523620 0.0386 MDMin: 78 17:48:39 -3627.523081 0.0504 MDMin: 79 17:48:39 -3627.522590 0.0621 MDMin: 80 17:48:39 -3627.522274 0.0387 MDMin: 81 17:48:40 -3627.521871 0.0416 MDMin: 82 17:48:41 -3627.521318 0.0456 MDMin: 83 17:48:41 -3627.520665 0.0535 MDMin: 84 17:48:42 -3627.520100 0.0696 MDMin: 85 17:48:42 -3627.519735 0.0710 MDMin: 86 17:48:43 -3627.519349 0.0825 MDMin: 87 17:48:43 -3627.518868 0.1066 MDMin: 88 17:48:44 -3627.518331 0.1507 MDMin: 89 17:48:44 -3627.517808 0.2425 MDMin: 90 17:48:45 -3627.517342 0.3780 MDMin: 91 17:48:46 -3627.516912 0.4374 MDMin: 92 17:48:47 -3627.516465 0.4258 MDMin: 93 17:48:48 -3627.515989 0.2606 MDMin: 94 17:48:48 -3627.515583 0.2048 MDMin: 95 17:48:49 -3627.515451 0.1676 MDMin: 96 17:48:49 -3627.515133 0.1054 MDMin: 97 17:48:50 -3627.514717 0.0756 MDMin: 98 17:48:51 -3627.514314 0.0896 MDMin: 99 17:48:51 -3627.514102 0.0467 MDMin: 100 17:48:52 -3627.513879 0.0415 MDMin: 101 17:48:52 -3627.513571 0.0341 MDMin: 102 17:48:53 -3627.513193 0.0548 MDMin: 103 17:48:54 -3627.512869 0.0859 MDMin: 104 17:48:55 -3627.512720 0.0234 MDMin: 105 17:48:55 -3627.512512 0.0224 MDMin: 106 17:48:56 -3627.512218 0.0215 MDMin: 107 17:48:57 -3627.511864 0.0476 MDMin: 108 17:48:57 -3627.511583 0.0791 MDMin: 109 17:48:58 -3627.511481 0.0190 MDMin: 110 17:48:59 -3627.511297 0.0184 MDMin: 111 17:49:00 -3627.511034 0.0206 MDMin: 112 17:49:00 -3627.510699 0.0241 MDMin: 113 17:49:01 -3627.510305 0.0281 MDMin: 114 17:49:02 -3627.509877 0.0331 MDMin: 115 17:49:02 -3627.509561 0.1022 MDMin: 116 17:49:03 -3627.509521 0.0447 MDMin: 117 17:49:03 -3627.509407 0.0405 MDMin: 118 17:49:04 -3627.509314 0.0425 MDMin: 119 17:49:05 -3627.509189 0.0457 MDMin: 120 17:49:06 -3627.509031 0.0507 MDMin: 121 17:49:07 -3627.508858 0.0580 MDMin: 122 17:49:08 -3627.508718 0.0662 MDMin: 123 17:49:09 -3627.508638 0.0725 MDMin: 124 17:49:10 -3627.508556 0.0805 MDMin: 125 17:49:11 -3627.508453 0.0935 MDMin: 126 17:49:12 -3627.508337 0.1147 MDMin: 127 17:49:13 -3627.508223 0.1467 MDMin: 128 17:49:14 -3627.508130 0.1897 MDMin: 129 17:49:14 -3627.508055 0.2474 MDMin: 130 17:49:15 -3627.507983 0.3160 MDMin: 131 17:49:16 -3627.507906 0.3636 MDMin: 132 17:49:17 -3627.507822 0.3310 MDMin: 133 17:49:17 -3627.507735 0.3678 MDMin: 134 17:49:18 -3627.507656 0.3073 MDMin: 135 17:49:18 -3627.507606 0.2262 MDMin: 136 17:49:19 -3627.507562 0.1522 MDMin: 137 17:49:19 -3627.507501 0.0667 MDMin: 138 17:49:19 -3627.507425 0.0789 MDMin: 139 17:49:19 -3627.507076 0.1222 MDMin: 140 17:49:19 -3627.507279 0.1059 MDMin: 141 17:49:20 -3627.507487 0.0707 MDMin: 142 17:49:21 -3627.507495 0.0482 MDMin: 143 17:49:22 -3627.507268 0.0736 MDMin: 144 17:49:22 -3627.506989 0.1035 MDMin: 145 17:49:23 -3627.506863 0.1077 MDMin: 146 17:49:24 -3627.506809 0.1000 MDMin: 147 17:49:24 -3627.506712 0.0984 MDMin: 148 17:49:25 -3627.506587 0.0903 MDMin: 149 17:49:26 -3627.506454 0.0868 MDMin: 150 17:49:26 -3627.506331 0.0966 MDMin: 151 17:49:27 -3627.506235 0.1212 MDMin: 152 17:49:27 -3627.506186 0.1911 MDMin: 153 17:49:28 -3627.506170 0.1270 MDMin: 154 17:49:29 -3627.506148 0.1576 MDMin: 155 17:49:30 -3627.506126 0.2204 MDMin: 156 17:49:30 -3627.506109 0.3178 MDMin: 157 17:49:30 -3627.506099 0.3886 MDMin: 158 17:49:30 -3627.506096 0.2680 MDMin: 159 17:49:31 -3627.506102 0.3342 MDMin: 160 17:49:31 -3627.506107 0.1252 MDMin: 161 17:49:32 -3627.506116 0.1012 MDMin: 162 17:49:32 -3627.506132 0.0781 MDMin: 163 17:49:33 -3627.506157 0.1157 MDMin: 164 17:49:33 -3627.506183 0.2119 MDMin: 165 17:49:33 -3627.506192 0.0466 MDMin: 166 17:49:34 -3627.506212 0.0420 MDMin: 167 17:49:35 -3627.506242 0.0465 MDMin: 168 17:49:35 -3627.506279 0.0961 MDMin: 169 17:49:35 -3627.506309 0.1325 MDMin: 170 17:49:35 -3627.506325 0.0256 MDMin: 171 17:49:37 -3627.506349 0.0237 MDMin: 172 17:49:37 -3627.506386 0.0216 MDMin: 173 17:49:37 -3627.506435 0.0393 MDMin: 174 17:49:38 -3627.506492 0.1108 MDMin: 175 17:49:39 -3627.506526 0.1219 MDMin: 176 17:49:39 -3627.506538 0.0367 MDMin: 177 17:49:40 -3627.506566 0.0255 MDMin: 178 17:49:40 -3627.506605 0.0322 MDMin: 179 17:49:41 -3627.506653 0.0587 MDMin: 180 17:49:42 -3627.506699 0.0898 MDMin: 181 17:49:43 -3627.506725 0.0383 MDMin: 182 17:49:43 -3627.506754 0.0214 MDMin: 183 17:49:44 -3627.506796 0.0259 MDMin: 184 17:49:45 -3627.506849 0.0438 MDMin: 185 17:49:46 -3627.506903 0.0754 MDMin: 186 17:49:46 -3627.506935 0.0421 MDMin: 187 17:49:47 -3627.506964 0.0176 MDMin: 188 17:49:48 -3627.507007 0.0170 MDMin: 189 17:49:49 -3627.507064 0.0290 MDMin: 190 17:49:49 -3627.507130 0.0554 MDMin: 191 17:49:50 -3627.507175 0.0556 MDMin: 192 17:49:50 -3627.507201 0.0139 MDMin: 193 17:49:51 -3627.507244 0.0138 MDMin: 194 17:49:52 -3627.507307 0.0138 MDMin: 195 17:49:52 -3627.507391 0.0236 MDMin: 196 17:49:53 -3627.507482 0.0613 MDMin: 197 17:49:53 -3627.507524 0.0373 MDMin: 198 17:49:54 -3627.507548 0.0138 MDMin: 199 17:49:55 -3627.507595 0.0138 MDMin: 200 17:49:55 -3627.507665 0.0139 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3627.716350 Iterations: 16 Function evaluations: 33 Formation Energy: 2.6153487509523075 Migration Energy: 0.16845698663155417 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.19321425514158364, 2.6184820169924024] [6, 0.17543833850004376, 2.615992799163905] [7, 0.16845698663155417, 2.6153487509523075] [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: [0.19321425514158364, 0.17543833850004376] Fitting Results: (array([0.15102087, 5.27417307]), 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: [0.17543833850004376, 0.16845698663155417] Fitting Results: (array([0.15658319, 4.07271179]), 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: [0.19321425514158364, 0.17543833850004376, 0.16845698663155417] Fitting Results: (array([0.15351445, 4.92543212]), array([1.2000416e-06]), 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: [2.6184820169924024, 2.615992799163905] Fitting Results: (array([2.61257354, 0.73855914]), 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: [2.615992799163905, 2.6153487509523075] Fitting Results: (array([2.61425336, 0.37571846]), 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: [2.6184820169924024, 2.615992799163905, 2.6153487509523075] Fitting Results: (array([2.6133266 , 0.63323955]), array([1.09448216e-07]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.15658319132766638, 0.003068745859733185] Vacancy Formation Energy: [2.614253361868015, 0.0009267596491522312] 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" 0.15658319132766638 "source-unit" "eV" "source-std-uncert-value" 0.003068745859733185 } "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" 3.029999911785126 "source-unit" "angstrom" } "host-b" { "source-value" 3.029999911785126 "source-unit" "angstrom" } "host-c" { "source-value" 3.029999911785126 "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" [ "V" ] } } { "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" 2.614253361868015 "source-unit" "eV" "source-std-uncert-value" 0.0009267596491522312 } "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" 3.029999911785126 "source-unit" "angstrom" } "host-b" { "source-value" 3.029999911785126 "source-unit" "angstrom" } "host-c" { "source-value" 3.029999911785126 "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" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" -10.600000455902856 "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" 3.029999911785126 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.029999911785126 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.029999911785126 "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" [ "V" ] } } ]