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: Mo EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 bcc [3.150138288736343] 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 16:07:09 -1690.538689 1.312845 MDMin: 1 16:07:10 -1690.787228 0.975710 MDMin: 2 16:07:10 -1691.116839 0.454221 MDMin: 3 16:07:11 -1691.166542 0.225399 MDMin: 4 16:07:11 -1691.177636 0.127520 MDMin: 5 16:07:12 -1691.183516 0.097984 MDMin: 6 16:07:13 -1691.185378 0.064820 MDMin: 7 16:07:13 -1691.187105 0.065691 MDMin: 8 16:07:14 -1691.188101 0.042961 MDMin: 9 16:07:14 -1691.188854 0.050549 MDMin: 10 16:07:15 -1691.189375 0.053665 MDMin: 11 16:07:15 -1691.189650 0.033644 MDMin: 12 16:07:16 -1691.189889 0.033604 MDMin: 13 16:07:16 -1691.190109 0.029133 MDMin: 14 16:07:17 -1691.190267 0.028302 MDMin: 15 16:07:17 -1691.190377 0.024567 MDMin: 16 16:07:18 -1691.190482 0.020474 MDMin: 17 16:07:18 -1691.190576 0.022220 MDMin: 18 16:07:19 -1691.190646 0.018196 MDMin: 19 16:07:20 -1691.190701 0.016288 MDMin: 20 16:07:20 -1691.190756 0.016681 MDMin: 21 16:07:21 -1691.190807 0.017152 MDMin: 22 16:07:21 -1691.190845 0.017609 MDMin: 23 16:07:22 -1691.190876 0.018063 MDMin: 24 16:07:22 -1691.190906 0.019580 MDMin: 25 16:07:23 -1691.190932 0.022729 MDMin: 26 16:07:23 -1691.190951 0.025988 MDMin: 27 16:07:24 -1691.190966 0.029544 MDMin: 28 16:07:24 -1691.190980 0.034317 MDMin: 29 16:07:25 -1691.190994 0.040419 MDMin: 30 16:07:25 -1691.191004 0.047089 MDMin: 31 16:07:26 -1691.191012 0.054576 MDMin: 32 16:07:26 -1691.191020 0.064309 MDMin: 33 16:07:27 -1691.191027 0.076544 MDMin: 34 16:07:27 -1691.191032 0.089968 MDMin: 35 16:07:28 -1691.191036 0.104400 MDMin: 36 16:07:28 -1691.191040 0.121427 MDMin: 37 16:07:29 -1691.191043 0.141193 MDMin: 38 16:07:29 -1691.191045 0.161441 MDMin: 39 16:07:30 -1691.191047 0.180642 MDMin: 40 16:07:30 -1691.191048 0.199163 MDMin: 41 16:07:31 -1691.191049 0.216077 MDMin: 42 16:07:31 -1691.191050 0.228648 MDMin: 43 16:07:32 -1691.191050 0.235586 MDMin: 44 16:07:32 -1691.191050 0.237121 MDMin: 45 16:07:33 -1691.191050 0.232909 MDMin: 46 16:07:33 -1691.191049 0.223476 MDMin: 47 16:07:34 -1691.191049 0.210881 MDMin: 48 16:07:34 -1691.191041 0.132143 MDMin: 49 16:07:35 -1691.191013 0.130585 MDMin: 50 16:07:35 -1691.190954 0.125215 MDMin: 51 16:07:36 -1691.190881 0.115218 MDMin: 52 16:07:36 -1691.190850 0.109711 MDMin: 53 16:07:37 -1691.190835 0.106900 MDMin: 54 16:07:37 -1691.190791 0.096381 MDMin: 55 16:07:38 -1691.190737 0.079363 MDMin: 56 16:07:38 -1691.190706 0.068970 MDMin: 57 16:07:39 -1691.190696 0.073037 MDMin: 58 16:07:39 -1691.190675 0.089027 MDMin: 59 16:07:40 -1691.190649 0.118084 MDMin: 60 16:07:40 -1691.190634 0.156560 MDMin: 61 16:07:41 -1691.190631 0.177764 MDMin: 62 16:07:41 -1691.190630 0.187280 MDMin: 63 16:07:42 -1691.190632 0.212035 MDMin: 64 16:07:42 -1691.190643 0.242294 MDMin: 65 16:07:43 -1691.190673 0.250205 MDMin: 66 16:07:43 -1691.190714 0.217504 MDMin: 67 16:07:44 -1691.190724 0.208162 MDMin: 68 16:07:45 -1691.190739 0.193057 MDMin: 69 16:07:45 -1691.190773 0.160857 MDMin: 70 16:07:46 -1691.190818 0.123348 MDMin: 71 16:07:46 -1691.190836 0.111983 MDMin: 72 16:07:47 -1691.190847 0.105777 MDMin: 73 16:07:47 -1691.190883 0.086992 MDMin: 74 16:07:48 -1691.190944 0.061472 MDMin: 75 16:07:48 -1691.190985 0.084049 MDMin: 76 16:07:49 -1691.190960 0.088607 MDMin: 77 16:07:49 -1691.190886 0.100845 MDMin: 78 16:07:50 -1691.190793 0.116791 MDMin: 79 16:07:50 -1691.190736 0.123281 MDMin: 80 16:07:51 -1691.190720 0.124178 MDMin: 81 16:07:51 -1691.190685 0.123022 MDMin: 82 16:07:52 -1691.190647 0.111654 MDMin: 83 16:07:52 -1691.190633 0.092383 MDMin: 84 16:07:53 -1691.190633 0.087405 MDMin: 85 16:07:53 -1691.190637 0.081344 MDMin: 86 16:07:54 -1691.190652 0.068473 MDMin: 87 16:07:54 -1691.190692 0.052380 MDMin: 88 16:07:55 -1691.190718 0.046008 MDMin: 89 16:07:55 -1691.190731 0.043582 MDMin: 90 16:07:56 -1691.190780 0.035836 MDMin: 91 16:07:56 -1691.190863 0.028075 MDMin: 92 16:07:57 -1691.190925 0.029492 MDMin: 93 16:07:57 -1691.190953 0.030144 MDMin: 94 16:07:58 -1691.191021 0.031736 MDMin: 95 16:07:58 -1691.191138 0.034606 MDMin: 96 16:07:59 -1691.191269 0.038156 MDMin: 97 16:07:59 -1691.191327 0.039988 MDMin: 98 16:08:00 -1691.191367 0.041309 MDMin: 99 16:08:00 -1691.191465 0.044799 MDMin: 100 16:08:01 -1691.191623 0.051291 MDMin: 101 16:08:01 -1691.191802 0.060424 MDMin: 102 16:08:02 -1691.191886 0.065869 MDMin: 103 16:08:02 -1691.191929 0.068999 MDMin: 104 16:08:03 -1691.192044 0.078147 MDMin: 105 16:08:03 -1691.192228 0.095864 MDMin: 106 16:08:04 -1691.192470 0.126408 MDMin: 107 16:08:04 -1691.192722 0.169588 MDMin: 108 16:08:05 -1691.192827 0.192819 MDMin: 109 16:08:05 -1691.192867 0.202325 MDMin: 110 16:08:06 -1691.192998 0.232273 MDMin: 111 16:08:06 -1691.193174 0.267476 MDMin: 112 16:08:07 -1691.193301 0.284179 MDMin: 113 16:08:07 -1691.193356 0.287560 MDMin: 114 16:08:08 -1691.193452 0.286748 MDMin: 115 16:08:08 -1691.193597 0.269526 MDMin: 116 16:08:09 -1691.193716 0.244333 MDMin: 117 16:08:09 -1691.193769 0.231536 MDMin: 118 16:08:10 -1691.193859 0.208160 MDMin: 119 16:08:10 -1691.193996 0.170552 MDMin: 120 16:08:11 -1691.194104 0.144003 MDMin: 121 16:08:11 -1691.194150 0.133925 MDMin: 122 16:08:12 -1691.194248 0.113555 MDMin: 123 16:08:12 -1691.194403 0.085083 MDMin: 124 16:08:13 -1691.194517 0.069110 MDMin: 125 16:08:13 -1691.194553 0.065029 MDMin: 126 16:08:14 -1691.194670 0.052340 MDMin: 127 16:08:14 -1691.194836 0.037785 MDMin: 128 16:08:15 -1691.194915 0.034516 MDMin: 129 16:08:15 -1691.194946 0.031173 MDMin: 130 16:08:16 -1691.195054 0.029572 MDMin: 131 16:08:16 -1691.195179 0.029511 MDMin: 132 16:08:17 -1691.195228 0.029448 MDMin: 133 16:08:17 -1691.195265 0.029388 MDMin: 134 16:08:18 -1691.195358 0.029211 MDMin: 135 16:08:18 -1691.195509 0.028840 MDMin: 136 16:08:19 -1691.195644 0.028437 MDMin: 137 16:08:19 -1691.195674 0.028341 MDMin: 138 16:08:20 -1691.195763 0.028038 MDMin: 139 16:08:20 -1691.195903 0.027530 MDMin: 140 16:08:21 -1691.196037 0.027018 MDMin: 141 16:08:21 -1691.196068 0.026896 MDMin: 142 16:08:22 -1691.196112 0.026721 MDMin: 143 16:08:22 -1691.196195 0.026380 MDMin: 144 16:08:23 -1691.196295 0.025959 MDMin: 145 16:08:23 -1691.196342 0.025760 MDMin: 146 16:08:24 -1691.196365 0.025662 MDMin: 147 16:08:24 -1691.196432 0.025368 MDMin: 148 16:08:25 -1691.196537 0.024904 MDMin: 149 16:08:25 -1691.196644 0.024421 MDMin: 150 16:08:26 -1691.196677 0.024270 MDMin: 151 16:08:26 -1691.196696 0.024185 MDMin: 152 16:08:27 -1691.196753 0.023915 MDMin: 153 16:08:27 -1691.196840 0.023504 MDMin: 154 16:08:28 -1691.196913 0.023153 MDMin: 155 16:08:28 -1691.196936 0.023042 MDMin: 156 16:08:29 -1691.196969 0.022879 MDMin: 157 16:08:29 -1691.197026 0.022593 MDMin: 158 16:08:30 -1691.197087 0.022287 MDMin: 159 16:08:30 -1691.197115 0.022144 MDMin: 160 16:08:31 -1691.197136 0.022037 MDMin: 161 16:08:31 -1691.197180 0.021804 MDMin: 162 16:08:32 -1691.197245 0.021463 MDMin: 163 16:08:32 -1691.197291 0.021214 MDMin: 164 16:08:33 -1691.197307 0.021124 MDMin: 165 16:08:33 -1691.197343 0.020925 MDMin: 166 16:08:34 -1691.197400 0.020604 MDMin: 167 16:08:34 -1691.197453 0.020303 MDMin: 168 16:08:35 -1691.197471 0.020201 MDMin: 169 16:08:35 -1691.197488 0.020097 MDMin: 170 16:08:36 -1691.197524 0.019880 MDMin: 171 16:08:36 -1691.197573 0.019583 MDMin: 172 16:08:37 -1691.197602 0.019401 MDMin: 173 16:08:37 -1691.197614 0.019329 MDMin: 174 16:08:38 -1691.197645 0.019128 MDMin: 175 16:08:38 -1691.197694 0.018802 MDMin: 176 16:08:39 -1691.197758 0.018365 MDMin: 177 16:08:39 -1691.197808 0.018011 MDMin: 178 16:08:40 -1691.197817 0.017944 MDMin: 179 16:08:40 -1691.197838 0.017781 MDMin: 180 16:08:41 -1691.197371 0.049601 MDMin: 181 16:08:41 -1691.197109 0.037431 MDMin: 182 16:08:42 -1691.196635 0.036750 MDMin: 183 16:08:42 -1691.196093 0.035960 MDMin: 184 16:08:43 -1691.195915 0.035647 MDMin: 185 16:08:43 -1691.195828 0.035482 MDMin: 186 16:08:44 -1691.195553 0.034943 MDMin: 187 16:08:44 -1691.195185 0.034178 MDMin: 188 16:08:45 -1691.194945 0.033656 MDMin: 189 16:08:45 -1691.194851 0.033449 MDMin: 190 16:08:46 -1691.194656 0.033004 MDMin: 191 16:08:46 -1691.194372 0.032326 MDMin: 192 16:08:47 -1691.194126 0.031718 MDMin: 193 16:08:47 -1691.194026 0.031463 MDMin: 194 16:08:48 -1691.193936 0.031230 MDMin: 195 16:08:48 -1691.193778 0.032673 MDMin: 196 16:08:49 -1691.193595 0.038680 MDMin: 197 16:08:49 -1691.193483 0.043244 MDMin: 198 16:08:50 -1691.193412 0.046533 MDMin: 199 16:08:50 -1691.193299 0.052524 MDMin: 200 16:08:51 -1691.193152 0.061875 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1691.301183 Iterations: 14 Function evaluations: 28 Formation Energy: 2.9534744197214877 Migration Energy: 1.4362083134346904 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:08:57 -2929.963345 1.312127 MDMin: 1 16:08:57 -2930.211749 0.975521 MDMin: 2 16:08:58 -2930.540588 0.453807 MDMin: 3 16:08:58 -2930.591907 0.224149 MDMin: 4 16:08:59 -2930.602461 0.127167 MDMin: 5 16:09:00 -2930.608356 0.096269 MDMin: 6 16:09:00 -2930.610058 0.063934 MDMin: 7 16:09:01 -2930.611709 0.064726 MDMin: 8 16:09:01 -2930.612652 0.043006 MDMin: 9 16:09:02 -2930.613369 0.049059 MDMin: 10 16:09:02 -2930.613884 0.048584 MDMin: 11 16:09:03 -2930.614178 0.033604 MDMin: 12 16:09:04 -2930.614428 0.032483 MDMin: 13 16:09:04 -2930.614664 0.027320 MDMin: 14 16:09:05 -2930.614848 0.027669 MDMin: 15 16:09:05 -2930.614982 0.025305 MDMin: 16 16:09:06 -2930.615102 0.020640 MDMin: 17 16:09:06 -2930.615215 0.023055 MDMin: 18 16:09:07 -2930.615307 0.020115 MDMin: 19 16:09:07 -2930.615383 0.017269 MDMin: 20 16:09:08 -2930.615455 0.017589 MDMin: 21 16:09:08 -2930.615522 0.015763 MDMin: 22 16:09:09 -2930.615578 0.015681 MDMin: 23 16:09:09 -2930.615626 0.016063 MDMin: 24 16:09:10 -2930.615671 0.016765 MDMin: 25 16:09:11 -2930.615713 0.019384 MDMin: 26 16:09:11 -2930.615747 0.022389 MDMin: 27 16:09:12 -2930.615775 0.025782 MDMin: 28 16:09:12 -2930.615800 0.030001 MDMin: 29 16:09:13 -2930.615825 0.035285 MDMin: 30 16:09:13 -2930.615845 0.041453 MDMin: 31 16:09:14 -2930.615863 0.048625 MDMin: 32 16:09:15 -2930.615880 0.057517 MDMin: 33 16:09:15 -2930.615896 0.068498 MDMin: 34 16:09:16 -2930.615910 0.081156 MDMin: 35 16:09:16 -2930.615922 0.095389 MDMin: 36 16:09:17 -2930.615932 0.111925 MDMin: 37 16:09:17 -2930.615942 0.130935 MDMin: 38 16:09:18 -2930.615951 0.151262 MDMin: 39 16:09:18 -2930.615958 0.171733 MDMin: 40 16:09:19 -2930.615964 0.191960 MDMin: 41 16:09:19 -2930.615970 0.210907 MDMin: 42 16:09:20 -2930.615975 0.226397 MDMin: 43 16:09:20 -2930.615979 0.236825 MDMin: 44 16:09:21 -2930.615983 0.241724 MDMin: 45 16:09:22 -2930.615986 0.240737 MDMin: 46 16:09:22 -2930.615988 0.234087 MDMin: 47 16:09:23 -2930.615990 0.223125 MDMin: 48 16:09:23 -2930.615992 0.208932 MDMin: 49 16:09:24 -2930.615994 0.192237 MDMin: 50 16:09:24 -2930.615995 0.174693 MDMin: 51 16:09:25 -2930.615996 0.157737 MDMin: 52 16:09:25 -2930.615997 0.141219 MDMin: 53 16:09:26 -2930.615989 0.130766 MDMin: 54 16:09:27 -2930.615950 0.129404 MDMin: 55 16:09:27 -2930.615883 0.125048 MDMin: 56 16:09:28 -2930.615820 0.118704 MDMin: 57 16:09:28 -2930.615793 0.115083 MDMin: 58 16:09:29 -2930.615769 0.111096 MDMin: 59 16:09:29 -2930.615727 0.101671 MDMin: 60 16:09:30 -2930.615683 0.088442 MDMin: 61 16:09:30 -2930.615665 0.081642 MDMin: 62 16:09:31 -2930.615656 0.077797 MDMin: 63 16:09:32 -2930.615638 0.068322 MDMin: 64 16:09:32 -2930.615623 0.091101 MDMin: 65 16:09:33 -2930.615623 0.118170 MDMin: 66 16:09:33 -2930.615626 0.130837 MDMin: 67 16:09:34 -2930.615630 0.141187 MDMin: 68 16:09:34 -2930.615643 0.165778 MDMin: 69 16:09:35 -2930.615672 0.202447 MDMin: 70 16:09:35 -2930.615706 0.230832 MDMin: 71 16:09:36 -2930.615722 0.240113 MDMin: 72 16:09:36 -2930.615738 0.247236 MDMin: 73 16:09:37 -2930.615775 0.254279 MDMin: 74 16:09:37 -2930.615829 0.247444 MDMin: 75 16:09:38 -2930.615861 0.236749 MDMin: 76 16:09:39 -2930.615878 0.230101 MDMin: 77 16:09:39 -2930.615929 0.205660 MDMin: 78 16:09:40 -2930.616025 0.154875 MDMin: 79 16:09:40 -2930.616063 0.137357 MDMin: 80 16:09:41 -2930.616034 0.137136 MDMin: 81 16:09:41 -2930.615976 0.133356 MDMin: 82 16:09:42 -2930.615892 0.120941 MDMin: 83 16:09:42 -2930.615839 0.109900 MDMin: 84 16:09:43 -2930.615820 0.105561 MDMin: 85 16:09:43 -2930.615769 0.090948 MDMin: 86 16:09:44 -2930.615700 0.065938 MDMin: 87 16:09:44 -2930.615652 0.043980 MDMin: 88 16:09:45 -2930.615645 0.040635 MDMin: 89 16:09:46 -2930.615641 0.038338 MDMin: 90 16:09:46 -2930.615634 0.031625 MDMin: 91 16:09:47 -2930.615641 0.022601 MDMin: 92 16:09:47 -2930.615677 0.024000 MDMin: 93 16:09:48 -2930.615696 0.024534 MDMin: 94 16:09:48 -2930.615706 0.024812 MDMin: 95 16:09:49 -2930.615745 0.025767 MDMin: 96 16:09:49 -2930.615815 0.027397 MDMin: 97 16:09:50 -2930.615882 0.028983 MDMin: 98 16:09:50 -2930.615908 0.029656 MDMin: 99 16:09:51 -2930.615944 0.030602 MDMin: 100 16:09:51 -2930.616014 0.032490 MDMin: 101 16:09:52 -2930.616098 0.034992 MDMin: 102 16:09:52 -2930.616148 0.036673 MDMin: 103 16:09:53 -2930.616183 0.037960 MDMin: 104 16:09:54 -2930.616254 0.040678 MDMin: 105 16:09:54 -2930.616355 0.045089 MDMin: 106 16:09:55 -2930.616432 0.049085 MDMin: 107 16:09:55 -2930.616475 0.051588 MDMin: 108 16:09:56 -2930.616538 0.055629 MDMin: 109 16:09:56 -2930.616633 0.062459 MDMin: 110 16:09:57 -2930.616720 0.069904 MDMin: 111 16:09:57 -2930.616775 0.075361 MDMin: 112 16:09:58 -2930.616833 0.081846 MDMin: 113 16:09:58 -2930.616919 0.092549 MDMin: 114 16:09:59 -2930.617010 0.105876 MDMin: 115 16:09:59 -2930.617077 0.117196 MDMin: 116 16:10:00 -2930.617135 0.128329 MDMin: 117 16:10:01 -2930.617214 0.144936 MDMin: 118 16:10:01 -2930.617304 0.166180 MDMin: 119 16:10:02 -2930.617378 0.185221 MDMin: 120 16:10:02 -2930.617438 0.201702 MDMin: 121 16:10:03 -2930.617511 0.221858 MDMin: 122 16:10:03 -2930.617597 0.244262 MDMin: 123 16:10:04 -2930.617673 0.261267 MDMin: 124 16:10:05 -2930.617734 0.271976 MDMin: 125 16:10:05 -2930.617804 0.279433 MDMin: 126 16:10:06 -2930.617885 0.280829 MDMin: 127 16:10:06 -2930.617959 0.274949 MDMin: 128 16:10:07 -2930.618019 0.265599 MDMin: 129 16:10:08 -2930.618085 0.251087 MDMin: 130 16:10:08 -2930.618164 0.229841 MDMin: 131 16:10:09 -2930.618235 0.208935 MDMin: 132 16:10:09 -2930.618291 0.191894 MDMin: 133 16:10:10 -2930.618357 0.172258 MDMin: 134 16:10:11 -2930.618435 0.149853 MDMin: 135 16:10:11 -2930.618501 0.132365 MDMin: 136 16:10:12 -2930.618554 0.119764 MDMin: 137 16:10:12 -2930.618620 0.105216 MDMin: 138 16:10:13 -2930.618698 0.089760 MDMin: 139 16:10:13 -2930.618759 0.079241 MDMin: 140 16:10:14 -2930.618807 0.071905 MDMin: 141 16:10:14 -2930.618875 0.062526 MDMin: 142 16:10:15 -2930.618955 0.052830 MDMin: 143 16:10:15 -2930.619010 0.047146 MDMin: 144 16:10:16 -2930.619053 0.043220 MDMin: 145 16:10:17 -2930.619124 0.037271 MDMin: 146 16:10:17 -2930.619210 0.031034 MDMin: 147 16:10:18 -2930.619260 0.029801 MDMin: 148 16:10:18 -2930.619295 0.029777 MDMin: 149 16:10:19 -2930.619371 0.029683 MDMin: 150 16:10:19 -2930.619479 0.029455 MDMin: 151 16:10:20 -2930.619538 0.029289 MDMin: 152 16:10:20 -2930.619563 0.029212 MDMin: 153 16:10:21 -2930.619645 0.028938 MDMin: 154 16:10:22 -2930.619763 0.028494 MDMin: 155 16:10:22 -2930.619822 0.028253 MDMin: 156 16:10:23 -2930.619845 0.028157 MDMin: 157 16:10:23 -2930.619923 0.027819 MDMin: 158 16:10:24 -2930.620028 0.027349 MDMin: 159 16:10:24 -2930.620076 0.027131 MDMin: 160 16:10:25 -2930.620097 0.027032 MDMin: 161 16:10:25 -2930.620167 0.026704 MDMin: 162 16:10:26 -2930.620269 0.026218 MDMin: 163 16:10:26 -2930.620329 0.025924 MDMin: 164 16:10:27 -2930.620349 0.025827 MDMin: 165 16:10:27 -2930.620416 0.025501 MDMin: 166 16:10:28 -2930.620508 0.025043 MDMin: 167 16:10:29 -2930.620560 0.024783 MDMin: 168 16:10:29 -2930.620579 0.024690 MDMin: 169 16:10:30 -2930.620639 0.024387 MDMin: 170 16:10:30 -2930.620726 0.023942 MDMin: 171 16:10:31 -2930.620787 0.023627 MDMin: 172 16:10:31 -2930.620806 0.023527 MDMin: 173 16:10:32 -2930.620850 0.023299 MDMin: 174 16:10:32 -2930.620921 0.022925 MDMin: 175 16:10:33 -2930.620989 0.022560 MDMin: 176 16:10:33 -2930.621012 0.022436 MDMin: 177 16:10:34 -2930.621030 0.022343 MDMin: 178 16:10:35 -2930.621075 0.022097 MDMin: 179 16:10:35 -2930.621147 0.021700 MDMin: 180 16:10:36 -2930.621233 0.021223 MDMin: 181 16:10:37 -2930.621264 0.021044 MDMin: 182 16:10:37 -2930.621277 0.020972 MDMin: 183 16:10:38 -2930.621319 0.020727 MDMin: 184 16:10:38 -2930.621375 0.020400 MDMin: 185 16:10:39 -2930.621405 0.020224 MDMin: 186 16:10:39 -2930.621416 0.020153 MDMin: 187 16:10:40 -2930.621453 0.019933 MDMin: 188 16:10:40 -2930.621508 0.019592 MDMin: 189 16:10:41 -2930.621558 0.019279 MDMin: 190 16:10:41 -2930.621571 0.019190 MDMin: 191 16:10:42 -2930.621583 0.019116 MDMin: 192 16:10:43 -2930.621613 0.018919 MDMin: 193 16:10:43 -2930.621660 0.018601 MDMin: 194 16:10:44 -2930.621717 0.018213 MDMin: 195 16:10:44 -2930.621737 0.018068 MDMin: 196 16:10:45 -2930.621745 0.018011 MDMin: 197 16:10:45 -2930.621772 0.017813 MDMin: 198 16:10:46 -2930.621806 0.017556 MDMin: 199 16:10:46 -2930.621823 0.017424 MDMin: 200 16:10:47 -2930.621830 0.017368 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2930.726339 Iterations: 14 Function evaluations: 28 Formation Energy: 2.9523805934290976 Migration Energy: 1.4327792947156013 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:10:53 -4659.705099 1.312227 MDMin: 1 16:10:54 -4659.953511 0.975558 MDMin: 2 16:10:54 -4660.282215 0.453768 MDMin: 3 16:10:55 -4660.333882 0.224039 MDMin: 4 16:10:55 -4660.344421 0.127132 MDMin: 5 16:10:56 -4660.350232 0.096235 MDMin: 6 16:10:57 -4660.351943 0.063909 MDMin: 7 16:10:57 -4660.353549 0.064698 MDMin: 8 16:10:58 -4660.354440 0.041019 MDMin: 9 16:10:58 -4660.355131 0.047545 MDMin: 10 16:10:59 -4660.355631 0.048358 MDMin: 11 16:11:00 -4660.355902 0.031600 MDMin: 12 16:11:00 -4660.356135 0.030655 MDMin: 13 16:11:01 -4660.356366 0.026578 MDMin: 14 16:11:01 -4660.356545 0.027238 MDMin: 15 16:11:02 -4660.356672 0.023766 MDMin: 16 16:11:02 -4660.356790 0.019215 MDMin: 17 16:11:03 -4660.356907 0.022660 MDMin: 18 16:11:04 -4660.357004 0.020884 MDMin: 19 16:11:04 -4660.357081 0.016767 MDMin: 20 16:11:05 -4660.357155 0.016678 MDMin: 21 16:11:05 -4660.357227 0.014975 MDMin: 22 16:11:06 -4660.357289 0.014492 MDMin: 23 16:11:07 -4660.357339 0.014804 MDMin: 24 16:11:07 -4660.357390 0.015165 MDMin: 25 16:11:08 -4660.357439 0.017216 MDMin: 26 16:11:08 -4660.357480 0.019747 MDMin: 27 16:11:09 -4660.357515 0.022616 MDMin: 28 16:11:09 -4660.357549 0.026351 MDMin: 29 16:11:10 -4660.357582 0.031209 MDMin: 30 16:11:11 -4660.357610 0.036747 MDMin: 31 16:11:11 -4660.357633 0.042926 MDMin: 32 16:11:12 -4660.357656 0.050705 MDMin: 33 16:11:12 -4660.357678 0.060579 MDMin: 34 16:11:13 -4660.357697 0.071860 MDMin: 35 16:11:14 -4660.357714 0.084329 MDMin: 36 16:11:14 -4660.357730 0.099199 MDMin: 37 16:11:15 -4660.357745 0.117043 MDMin: 38 16:11:16 -4660.357759 0.136510 MDMin: 39 16:11:16 -4660.357771 0.156401 MDMin: 40 16:11:17 -4660.357782 0.177105 MDMin: 41 16:11:17 -4660.357792 0.198183 MDMin: 42 16:11:18 -4660.357802 0.217026 MDMin: 43 16:11:19 -4660.357810 0.231460 MDMin: 44 16:11:19 -4660.357817 0.240990 MDMin: 45 16:11:20 -4660.357824 0.244802 MDMin: 46 16:11:20 -4660.357830 0.242144 MDMin: 47 16:11:21 -4660.357836 0.234068 MDMin: 48 16:11:22 -4660.357840 0.221666 MDMin: 49 16:11:22 -4660.357845 0.205381 MDMin: 50 16:11:23 -4660.357849 0.187261 MDMin: 51 16:11:23 -4660.357853 0.169571 MDMin: 52 16:11:24 -4660.357856 0.151945 MDMin: 53 16:11:25 -4660.357859 0.134105 MDMin: 54 16:11:25 -4660.357861 0.117963 MDMin: 55 16:11:26 -4660.357863 0.104284 MDMin: 56 16:11:26 -4660.357857 0.128875 MDMin: 57 16:11:27 -4660.357813 0.127634 MDMin: 58 16:11:28 -4660.357740 0.123350 MDMin: 59 16:11:28 -4660.357678 0.117178 MDMin: 60 16:11:29 -4660.357654 0.113761 MDMin: 61 16:11:29 -4660.357628 0.109036 MDMin: 62 16:11:30 -4660.357589 0.099034 MDMin: 63 16:11:31 -4660.357557 0.087192 MDMin: 64 16:11:31 -4660.357545 0.081308 MDMin: 65 16:11:32 -4660.357537 0.076512 MDMin: 66 16:11:32 -4660.357528 0.067211 MDMin: 67 16:11:33 -4660.357527 0.085113 MDMin: 68 16:11:34 -4660.357533 0.100770 MDMin: 69 16:11:34 -4660.357539 0.110576 MDMin: 70 16:11:35 -4660.357553 0.128087 MDMin: 71 16:11:36 -4660.357580 0.155216 MDMin: 72 16:11:36 -4660.357609 0.180078 MDMin: 73 16:11:37 -4660.357629 0.194866 MDMin: 74 16:11:37 -4660.357654 0.211132 MDMin: 75 16:11:38 -4660.357695 0.231922 MDMin: 76 16:11:39 -4660.357740 0.246849 MDMin: 77 16:11:39 -4660.357773 0.251996 MDMin: 78 16:11:40 -4660.357804 0.252983 MDMin: 79 16:11:40 -4660.357854 0.247487 MDMin: 80 16:11:41 -4660.357913 0.232598 MDMin: 81 16:11:42 -4660.357952 0.219617 MDMin: 82 16:11:42 -4660.357987 0.206966 MDMin: 83 16:11:43 -4660.357991 0.148908 MDMin: 84 16:11:43 -4660.357963 0.140801 MDMin: 85 16:11:44 -4660.357908 0.122830 MDMin: 86 16:11:44 -4660.357846 0.102218 MDMin: 87 16:11:45 -4660.357818 0.093890 MDMin: 88 16:11:46 -4660.357796 0.087259 MDMin: 89 16:11:46 -4660.357746 0.072258 MDMin: 90 16:11:47 -4660.357680 0.052291 MDMin: 91 16:11:47 -4660.357644 0.043384 MDMin: 92 16:11:48 -4660.357633 0.040820 MDMin: 93 16:11:49 -4660.357598 0.032234 MDMin: 94 16:11:49 -4660.357565 0.023845 MDMin: 95 16:11:50 -4660.357555 0.021692 MDMin: 96 16:11:50 -4660.357550 0.021865 MDMin: 97 16:11:51 -4660.357540 0.022414 MDMin: 98 16:11:52 -4660.357536 0.023378 MDMin: 99 16:11:52 -4660.357548 0.024516 MDMin: 100 16:11:53 -4660.357555 0.024929 MDMin: 101 16:11:54 -4660.357560 0.025227 MDMin: 102 16:11:54 -4660.357579 0.026154 MDMin: 103 16:11:55 -4660.357619 0.027908 MDMin: 104 16:11:55 -4660.357687 0.030793 MDMin: 105 16:11:56 -4660.357740 0.033326 MDMin: 106 16:11:56 -4660.357756 0.034185 MDMin: 107 16:11:57 -4660.357794 0.036299 MDMin: 108 16:11:58 -4660.357860 0.040371 MDMin: 109 16:11:58 -4660.357938 0.046056 MDMin: 110 16:11:59 -4660.357976 0.049377 MDMin: 111 16:11:59 -4660.357996 0.051349 MDMin: 112 16:12:00 -4660.358050 0.057084 MDMin: 113 16:12:01 -4660.358140 0.068218 MDMin: 114 16:12:01 -4660.358259 0.087262 MDMin: 115 16:12:02 -4660.358359 0.109375 MDMin: 116 16:12:02 -4660.358392 0.118468 MDMin: 117 16:12:03 -4660.358419 0.126643 MDMin: 118 16:12:04 -4660.358482 0.147385 MDMin: 119 16:12:04 -4660.358578 0.182819 MDMin: 120 16:12:05 -4660.358674 0.221686 MDMin: 121 16:12:06 -4660.358715 0.238550 MDMin: 122 16:12:06 -4660.358741 0.248614 MDMin: 123 16:12:07 -4660.358805 0.268504 MDMin: 124 16:12:07 -4660.358906 0.281225 MDMin: 125 16:12:08 -4660.359012 0.264348 MDMin: 126 16:12:09 -4660.359049 0.252688 MDMin: 127 16:12:09 -4660.359069 0.245227 MDMin: 128 16:12:10 -4660.359135 0.217174 MDMin: 129 16:12:10 -4660.359238 0.167775 MDMin: 130 16:12:11 -4660.359321 0.133391 MDMin: 131 16:12:11 -4660.359344 0.125438 MDMin: 132 16:12:12 -4660.359412 0.102837 MDMin: 133 16:12:13 -4660.359523 0.071611 MDMin: 134 16:12:13 -4660.359650 0.066698 MDMin: 135 16:12:14 -4660.359679 0.043138 MDMin: 136 16:12:14 -4660.359710 0.039545 MDMin: 137 16:12:15 -4660.359775 0.032635 MDMin: 138 16:12:16 -4660.359863 0.030496 MDMin: 139 16:12:16 -4660.359902 0.030405 MDMin: 140 16:12:17 -4660.359920 0.030349 MDMin: 141 16:12:17 -4660.359980 0.030134 MDMin: 142 16:12:18 -4660.360069 0.029729 MDMin: 143 16:12:18 -4660.360117 0.029474 MDMin: 144 16:12:19 -4660.360134 0.029377 MDMin: 145 16:12:20 -4660.360195 0.029022 MDMin: 146 16:12:20 -4660.360269 0.028563 MDMin: 147 16:12:21 -4660.360301 0.028363 MDMin: 148 16:12:21 -4660.360318 0.028255 MDMin: 149 16:12:22 -4660.360370 0.027912 MDMin: 150 16:12:23 -4660.360452 0.027366 MDMin: 151 16:12:23 -4660.360515 0.026943 MDMin: 152 16:12:24 -4660.360533 0.026826 MDMin: 153 16:12:25 -4660.360581 0.026498 MDMin: 154 16:12:25 -4660.360656 0.025987 MDMin: 155 16:12:26 -4660.360718 0.025562 MDMin: 156 16:12:26 -4660.360735 0.025441 MDMin: 157 16:12:27 -4660.360779 0.025140 MDMin: 158 16:12:28 -4660.360850 0.024653 MDMin: 159 16:12:28 -4660.360932 0.024088 MDMin: 160 16:12:29 -4660.360962 0.023877 MDMin: 161 16:12:30 -4660.360975 0.023789 MDMin: 162 16:12:31 -4660.361018 0.023490 MDMin: 163 16:12:31 -4660.361074 0.023098 MDMin: 164 16:12:32 -4660.361104 0.022883 MDMin: 165 16:12:32 -4660.361117 0.022792 MDMin: 166 16:12:33 -4660.361155 0.022523 MDMin: 167 16:12:33 -4660.361214 0.022099 MDMin: 168 16:12:34 -4660.361280 0.021620 MDMin: 169 16:12:35 -4660.361303 0.021458 MDMin: 170 16:12:35 -4660.361313 0.021382 MDMin: 171 16:12:36 -4660.361347 0.021133 MDMin: 172 16:12:36 -4660.361392 0.020794 MDMin: 173 16:12:37 -4660.361420 0.020583 MDMin: 174 16:12:38 -4660.361432 0.020498 MDMin: 175 16:12:38 -4660.361461 0.020275 MDMin: 176 16:12:39 -4660.361507 0.019919 MDMin: 177 16:12:39 -4660.361560 0.019504 MDMin: 178 16:12:40 -4660.361578 0.019359 MDMin: 179 16:12:40 -4660.361586 0.019295 MDMin: 180 16:12:41 -4660.361613 0.019079 MDMin: 181 16:12:42 -4660.361648 0.018789 MDMin: 182 16:12:42 -4660.361669 0.018619 MDMin: 183 16:12:43 -4660.361677 0.018551 MDMin: 184 16:12:43 -4660.361699 0.018357 MDMin: 185 16:12:44 -4660.361735 0.018046 MDMin: 186 16:12:45 -4660.361778 0.017661 MDMin: 187 16:12:45 -4660.361797 0.017493 MDMin: 188 16:12:46 -4660.361803 0.017438 MDMin: 189 16:12:46 -4660.361824 0.017237 MDMin: 190 16:12:47 -4660.361844 0.017044 MDMin: 191 16:12:48 -4660.361853 0.016952 MDMin: 192 16:12:48 -4660.361863 0.016853 MDMin: 193 16:12:49 -4660.361879 0.016688 MDMin: 194 16:12:50 -4660.361897 0.016502 MDMin: 195 16:12:50 -4660.361907 0.016398 MDMin: 196 16:12:51 -4660.361914 0.016321 MDMin: 197 16:12:51 -4660.361927 0.016176 MDMin: 198 16:12:52 -4660.361945 0.015980 MDMin: 199 16:12:52 -4660.361808 0.051153 MDMin: 200 16:12:53 -4660.361673 0.042107 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4660.468312 Iterations: 14 Function evaluations: 28 Formation Energy: 2.952111961780247 Migration Energy: 1.4319584858312737 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.4362083134346904, 2.9534744197214877] [6, 1.4327792947156013, 2.9523805934290976] [7, 1.4319584858312737, 2.952111961780247] [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: [1.4362083134346904, 1.4327792947156013] Fitting Results: (array([1.4280691 , 1.01740116]), 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: [1.4327792947156013, 1.4319584858312737] Fitting Results: (array([1.43056246, 0.47883534]), 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: [1.4362083134346904, 1.4327792947156013, 1.4319584858312737] Fitting Results: (array([1.42918687, 0.86107489]), array([2.41131701e-07]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.9534744197214877, 2.9523805934290976] Fitting Results: (array([2.95087808, 0.32454187]), 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: [2.9523805934290976, 2.952111961780247] Fitting Results: (array([2.95165508, 0.15671167]), 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: [2.9534744197214877, 2.9523805934290976, 2.952111961780247] Fitting Results: (array([2.95122641, 0.2758268 ]), array([2.34162298e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.4305624644217088, 0.0013755929066963102] Vacancy Formation Energy: [2.9516550764562175, 0.00042866819131770484] 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" 1.4305624644217088 "source-unit" "eV" "source-std-uncert-value" 0.0013755929066963102 } "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" 3.150138288736343 "source-unit" "angstrom" } "host-b" { "source-value" 3.150138288736343 "source-unit" "angstrom" } "host-c" { "source-value" 3.150138288736343 "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" [ "Mo" ] } } { "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" 2.9516550764562175 "source-unit" "eV" "source-std-uncert-value" 0.00042866819131770484 } "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" 3.150138288736343 "source-unit" "angstrom" } "host-b" { "source-value" 3.150138288736343 "source-unit" "angstrom" } "host-c" { "source-value" 3.150138288736343 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.620006955780498 "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" 3.150138288736343 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.150138288736343 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.150138288736343 "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" [ "Mo" ] } } ]