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 Three_Body_Stillinger_Weber_MoS__MO_201919462778_000 bcc [2.65344320983] 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 22:50:55 -2080.467479 4.1911 MDMin: 1 22:50:55 -2081.463090 1.0814 MDMin: 2 22:50:56 -2081.470907 2.1493 MDMin: 3 22:50:56 -2081.483326 1.8115 MDMin: 4 22:50:57 -2081.697800 1.2262 MDMin: 5 22:50:57 -2081.800289 0.7311 MDMin: 6 22:50:58 -2081.853522 0.5668 MDMin: 7 22:50:58 -2081.883726 0.4123 MDMin: 8 22:50:58 -2081.901606 0.3005 MDMin: 9 22:50:59 -2081.912704 0.2547 MDMin: 10 22:50:59 -2081.919804 0.1869 MDMin: 11 22:50:59 -2081.924474 0.1629 MDMin: 12 22:51:00 -2081.927605 0.1220 MDMin: 13 22:51:00 -2081.928560 0.1300 MDMin: 14 22:51:01 -2081.927100 0.2470 MDMin: 15 22:51:01 -2081.921792 0.7819 MDMin: 16 22:51:01 -2081.905723 1.8620 MDMin: 17 22:51:02 -2081.854754 3.0881 MDMin: 18 22:51:02 -2081.673879 4.0991 MDMin: 19 22:51:02 -2080.948503 4.8258 MDMin: 20 22:51:03 -2080.995450 4.5159 MDMin: 21 22:51:03 -2078.991747 5.6154 MDMin: 22 22:51:04 -2077.332744 4.8582 MDMin: 23 22:51:04 -2077.521130 3.8227 MDMin: 24 22:51:05 -2078.826068 2.6955 MDMin: 25 22:51:05 -2079.751004 2.3407 MDMin: 26 22:51:06 -2080.412837 2.0308 MDMin: 27 22:51:06 -2080.890456 1.7588 MDMin: 28 22:51:06 -2081.236458 1.5158 MDMin: 29 22:51:07 -2081.487817 1.3123 MDMin: 30 22:51:07 -2081.670847 1.1238 MDMin: 31 22:51:07 -2081.804368 0.9734 MDMin: 32 22:51:08 -2081.901873 0.8281 MDMin: 33 22:51:08 -2081.935248 1.5063 MDMin: 34 22:51:09 -2081.936252 0.8923 MDMin: 35 22:51:09 -2081.937027 0.7430 MDMin: 36 22:51:10 -2081.937692 0.5269 MDMin: 37 22:51:10 -2081.938259 0.5081 MDMin: 38 22:51:11 -2081.938781 0.4392 MDMin: 39 22:51:11 -2081.939256 0.4141 MDMin: 40 22:51:12 -2081.939712 0.3902 MDMin: 41 22:51:12 -2081.940145 0.3690 MDMin: 42 22:51:12 -2081.940571 0.3495 MDMin: 43 22:51:13 -2081.940986 0.3317 MDMin: 44 22:51:13 -2081.941400 0.3174 MDMin: 45 22:51:14 -2081.941813 0.3191 MDMin: 46 22:51:14 -2081.942236 0.3366 MDMin: 47 22:51:14 -2081.942667 0.3807 MDMin: 48 22:51:15 -2081.943107 0.4337 MDMin: 49 22:51:15 -2081.943550 0.5098 MDMin: 50 22:51:16 -2081.943998 0.5803 MDMin: 51 22:51:16 -2081.944445 0.7631 MDMin: 52 22:51:16 -2081.944898 0.7818 MDMin: 53 22:51:17 -2081.945348 1.1363 MDMin: 54 22:51:17 -2081.945798 1.2771 MDMin: 55 22:51:18 -2081.946237 1.6409 MDMin: 56 22:51:18 -2081.946672 1.5898 MDMin: 57 22:51:19 -2081.947100 2.0354 MDMin: 58 22:51:19 -2081.947565 1.5694 MDMin: 59 22:51:20 -2081.948084 1.6189 MDMin: 60 22:51:20 -2081.948671 1.0851 MDMin: 61 22:51:21 -2081.949224 0.9575 MDMin: 62 22:51:21 -2081.949762 0.8338 MDMin: 63 22:51:22 -2081.950280 0.7436 MDMin: 64 22:51:22 -2081.950789 0.6525 MDMin: 65 22:51:22 -2081.951288 0.5849 MDMin: 66 22:51:23 -2081.951782 0.5162 MDMin: 67 22:51:23 -2081.952270 0.4642 MDMin: 68 22:51:24 -2081.952757 0.4117 MDMin: 69 22:51:24 -2081.953241 0.3712 MDMin: 70 22:51:25 -2081.953729 0.3394 MDMin: 71 22:51:25 -2081.954237 0.3478 MDMin: 72 22:51:26 -2081.954771 0.3932 MDMin: 73 22:51:26 -2081.955315 0.4721 MDMin: 74 22:51:27 -2081.955856 0.5560 MDMin: 75 22:51:27 -2081.956387 0.6368 MDMin: 76 22:51:28 -2081.956914 0.7833 MDMin: 77 22:51:28 -2081.957437 0.8446 MDMin: 78 22:51:29 -2081.957962 1.0917 MDMin: 79 22:51:29 -2081.958486 0.9115 MDMin: 80 22:51:30 -2081.959011 1.0118 MDMin: 81 22:51:30 -2081.959533 0.6755 MDMin: 82 22:51:30 -2081.960049 0.7093 MDMin: 83 22:51:31 -2081.960558 0.6596 MDMin: 84 22:51:31 -2081.961064 0.7461 MDMin: 85 22:51:32 -2081.961573 0.7619 MDMin: 86 22:51:32 -2081.962096 0.8879 MDMin: 87 22:51:33 -2081.962633 0.9302 MDMin: 88 22:51:33 -2081.963178 1.1043 MDMin: 89 22:51:34 -2081.963720 1.1268 MDMin: 90 22:51:34 -2081.964258 1.3128 MDMin: 91 22:51:34 -2081.964787 1.2510 MDMin: 92 22:51:35 -2081.965313 1.4065 MDMin: 93 22:51:35 -2081.965831 1.2664 MDMin: 94 22:51:36 -2081.966343 1.3896 MDMin: 95 22:51:36 -2081.966846 1.2447 MDMin: 96 22:51:36 -2081.967348 1.3502 MDMin: 97 22:51:37 -2081.967859 1.2053 MDMin: 98 22:51:37 -2081.968385 1.2888 MDMin: 99 22:51:37 -2081.968915 1.0842 MDMin: 100 22:51:38 -2081.969440 1.1538 MDMin: 101 22:51:38 -2081.969951 0.8960 MDMin: 102 22:51:39 -2081.970447 0.9524 MDMin: 103 22:51:39 -2081.970934 0.7195 MDMin: 104 22:51:39 -2081.971418 0.7559 MDMin: 105 22:51:40 -2081.971897 0.5681 MDMin: 106 22:51:40 -2081.972374 0.5901 MDMin: 107 22:51:41 -2081.972847 0.4424 MDMin: 108 22:51:41 -2081.973319 0.4557 MDMin: 109 22:51:41 -2081.973787 0.3420 MDMin: 110 22:51:42 -2081.974254 0.3501 MDMin: 111 22:51:42 -2081.974721 0.2635 MDMin: 112 22:51:42 -2081.975191 0.2690 MDMin: 113 22:51:43 -2081.975665 0.2007 MDMin: 114 22:51:43 -2081.976140 0.2075 MDMin: 115 22:51:44 -2081.976610 0.1560 MDMin: 116 22:51:44 -2081.977073 0.1609 MDMin: 117 22:51:44 -2081.977528 0.1289 MDMin: 118 22:51:45 -2081.977977 0.1252 MDMin: 119 22:51:45 -2081.978425 0.1014 MDMin: 120 22:51:46 -2081.978879 0.0981 MDMin: 121 22:51:46 -2081.979343 0.0911 MDMin: 122 22:51:47 -2081.979814 0.0932 MDMin: 123 22:51:47 -2081.980284 0.0944 MDMin: 124 22:51:47 -2081.980746 0.0949 MDMin: 125 22:51:48 -2081.981197 0.0903 MDMin: 126 22:51:48 -2081.981635 0.0837 MDMin: 127 22:51:49 -2081.982067 0.0744 MDMin: 128 22:51:49 -2081.982497 0.0679 MDMin: 129 22:51:49 -2081.982937 0.0645 MDMin: 130 22:51:50 -2081.983390 0.0667 MDMin: 131 22:51:50 -2081.983852 0.0715 MDMin: 132 22:51:50 -2081.984310 0.0770 MDMin: 133 22:51:51 -2081.984757 0.0798 MDMin: 134 22:51:51 -2081.985190 0.0787 MDMin: 135 22:51:51 -2081.985609 0.0737 MDMin: 136 22:51:52 -2081.986019 0.0665 MDMin: 137 22:51:52 -2081.986426 0.0601 MDMin: 138 22:51:53 -2081.986841 0.0571 MDMin: 139 22:51:53 -2081.987270 0.0588 MDMin: 140 22:51:54 -2081.987709 0.0641 MDMin: 141 22:51:54 -2081.988147 0.0706 MDMin: 142 22:51:54 -2081.988574 0.0750 MDMin: 143 22:51:55 -2081.988987 0.0758 MDMin: 144 22:51:56 -2081.989386 0.0722 MDMin: 145 22:51:56 -2081.989773 0.0658 MDMin: 146 22:51:56 -2081.990154 0.0588 MDMin: 147 22:51:57 -2081.990539 0.0544 MDMin: 148 22:51:57 -2081.990937 0.0543 MDMin: 149 22:51:58 -2081.991347 0.0587 MDMin: 150 22:51:58 -2081.991760 0.0651 MDMin: 151 22:51:59 -2081.992166 0.0711 MDMin: 152 22:51:59 -2081.992559 0.0738 MDMin: 153 22:52:00 -2081.992938 0.0725 MDMin: 154 22:52:00 -2081.993304 0.0671 MDMin: 155 22:52:01 -2081.993662 0.0602 MDMin: 156 22:52:01 -2081.994017 0.0539 MDMin: 157 22:52:01 -2081.994379 0.0514 MDMin: 158 22:52:02 -2081.994755 0.0534 MDMin: 159 22:52:02 -2081.995141 0.0591 MDMin: 160 22:52:03 -2081.995524 0.0657 MDMin: 161 22:52:03 -2081.995898 0.0708 MDMin: 162 22:52:04 -2081.996258 0.0720 MDMin: 163 22:52:04 -2081.996606 0.0693 MDMin: 164 22:52:05 -2081.996941 0.0631 MDMin: 165 22:52:05 -2081.997272 0.0567 MDMin: 166 22:52:06 -2081.997603 0.0517 MDMin: 167 22:52:06 -2081.997941 0.0502 MDMin: 168 22:52:06 -2081.998290 0.0527 MDMin: 169 22:52:07 -2081.998645 0.0581 MDMin: 170 22:52:07 -2081.998996 0.0640 MDMin: 171 22:52:07 -2081.999338 0.0683 MDMin: 172 22:52:08 -2081.999669 0.0691 MDMin: 173 22:52:08 -2081.999988 0.0663 MDMin: 174 22:52:09 -2082.000298 0.0606 MDMin: 175 22:52:09 -2082.000603 0.0547 MDMin: 176 22:52:10 -2082.000908 0.0501 MDMin: 177 22:52:10 -2082.001218 0.0487 MDMin: 178 22:52:10 -2082.001538 0.0510 MDMin: 179 22:52:11 -2082.001862 0.0558 MDMin: 180 22:52:11 -2082.002183 0.0613 MDMin: 181 22:52:11 -2082.002497 0.0654 MDMin: 182 22:52:12 -2082.002801 0.0666 MDMin: 183 22:52:12 -2082.003095 0.0644 MDMin: 184 22:52:13 -2082.003379 0.0596 MDMin: 185 22:52:13 -2082.003659 0.0540 MDMin: 186 22:52:13 -2082.003937 0.0493 MDMin: 187 22:52:14 -2082.004219 0.0471 MDMin: 188 22:52:14 -2082.004507 0.0483 MDMin: 189 22:52:14 -2082.004801 0.0523 MDMin: 190 22:52:15 -2082.005094 0.0574 MDMin: 191 22:52:15 -2082.005382 0.0619 MDMin: 192 22:52:16 -2082.005661 0.0641 MDMin: 193 22:52:16 -2082.005931 0.0633 MDMin: 194 22:52:17 -2082.006193 0.0598 MDMin: 195 22:52:17 -2082.006449 0.0545 MDMin: 196 22:52:18 -2082.006702 0.0498 MDMin: 197 22:52:18 -2082.006955 0.0466 MDMin: 198 22:52:18 -2082.007213 0.0462 MDMin: 199 22:52:19 -2082.007475 0.0484 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2081.902977 Iterations: 17 Function evaluations: 34 Formation Energy: 4.76089780714 Migration Energy: 1.45057763733 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:52:29 -3606.726975 4.1919 MDMin: 1 22:52:29 -3607.722432 1.0821 MDMin: 2 22:52:30 -3607.727975 2.1519 MDMin: 3 22:52:31 -3607.720357 1.8378 MDMin: 4 22:52:31 -3607.928272 1.2548 MDMin: 5 22:52:32 -3608.025851 0.7661 MDMin: 6 22:52:32 -3608.076510 0.6078 MDMin: 7 22:52:33 -3608.105934 0.5007 MDMin: 8 22:52:34 -3608.124187 0.4062 MDMin: 9 22:52:34 -3608.136386 0.3620 MDMin: 10 22:52:35 -3608.145042 0.3096 MDMin: 11 22:52:36 -3608.151543 0.2816 MDMin: 12 22:52:36 -3608.156662 0.2506 MDMin: 13 22:52:37 -3608.159730 0.2986 MDMin: 14 22:52:38 -3608.152914 0.6158 MDMin: 15 22:52:38 -3608.117226 1.5973 MDMin: 16 22:52:39 -3608.011344 2.8298 MDMin: 17 22:52:39 -3607.607682 4.1874 MDMin: 18 22:52:40 -3606.152948 8.1326 MDMin: 19 22:52:41 -3606.448159 7.7701 MDMin: 20 22:52:42 -3607.043725 5.1915 MDMin: 21 22:52:42 -3606.591291 4.2114 MDMin: 22 22:52:43 -3606.428677 2.8428 MDMin: 23 22:52:43 -3606.611167 2.4362 MDMin: 24 22:52:44 -3606.794145 1.4587 MDMin: 25 22:52:44 -3606.951756 1.5042 MDMin: 26 22:52:45 -3607.081064 1.2486 MDMin: 27 22:52:46 -3607.198657 1.1662 MDMin: 28 22:52:46 -3607.300230 1.0957 MDMin: 29 22:52:47 -3607.393821 1.0316 MDMin: 30 22:52:48 -3607.476741 0.9764 MDMin: 31 22:52:48 -3607.553343 0.9234 MDMin: 32 22:52:49 -3607.622278 0.9708 MDMin: 33 22:52:49 -3607.685877 1.0598 MDMin: 34 22:52:50 -3607.743905 1.1101 MDMin: 35 22:52:51 -3607.797287 1.1512 MDMin: 36 22:52:51 -3607.846858 1.2220 MDMin: 37 22:52:52 -3607.892343 1.2022 MDMin: 38 22:52:53 -3607.935582 1.2914 MDMin: 39 22:52:53 -3607.975189 1.2553 MDMin: 40 22:52:54 -3608.013958 1.3272 MDMin: 41 22:52:54 -3608.049428 1.2885 MDMin: 42 22:52:55 -3608.079826 1.3728 MDMin: 43 22:52:56 -3608.094890 1.3608 MDMin: 44 22:52:56 -3608.091984 1.5378 MDMin: 45 22:52:57 -3608.061180 1.5866 MDMin: 46 22:52:58 -3608.000932 1.8555 MDMin: 47 22:52:58 -3607.898911 1.8829 MDMin: 48 22:52:59 -3607.764339 2.0989 MDMin: 49 22:52:59 -3607.594108 2.1258 MDMin: 50 22:53:00 -3607.433926 2.0357 MDMin: 51 22:53:01 -3607.296826 2.9099 MDMin: 52 22:53:01 -3607.249133 2.4206 MDMin: 53 22:53:02 -3607.286092 2.9697 MDMin: 54 22:53:03 -3607.441875 1.8462 MDMin: 55 22:53:04 -3607.701368 2.0563 MDMin: 56 22:53:04 -3607.912616 1.2256 MDMin: 57 22:53:05 -3608.077922 1.3849 MDMin: 58 22:53:06 -3608.194147 5.2879 MDMin: 59 22:53:06 -3608.195340 0.4615 MDMin: 60 22:53:07 -3608.149583 0.5814 MDMin: 61 22:53:07 -3608.099507 0.7575 MDMin: 62 22:53:08 -3608.084321 0.8079 MDMin: 63 22:53:09 -3608.102839 0.7323 MDMin: 64 22:53:09 -3608.115570 0.6804 MDMin: 65 22:53:10 -3608.128798 0.6503 MDMin: 66 22:53:11 -3608.137888 0.6170 MDMin: 67 22:53:11 -3608.147505 0.6076 MDMin: 68 22:53:12 -3608.154055 0.5793 MDMin: 69 22:53:13 -3608.161063 0.5826 MDMin: 70 22:53:13 -3608.165764 0.5537 MDMin: 71 22:53:14 -3608.170833 0.5665 MDMin: 72 22:53:15 -3608.174167 0.5342 MDMin: 73 22:53:16 -3608.177775 0.5552 MDMin: 74 22:53:17 -3608.179707 0.5262 MDMin: 75 22:53:17 -3608.180958 0.5913 MDMin: 76 22:53:18 -3608.180519 0.6165 MDMin: 77 22:53:19 -3608.179754 0.7768 MDMin: 78 22:53:19 -3608.178054 0.8792 MDMin: 79 22:53:20 -3608.176879 1.1502 MDMin: 80 22:53:21 -3608.175576 1.2957 MDMin: 81 22:53:22 -3608.175703 1.6325 MDMin: 82 22:53:22 -3608.176374 1.7210 MDMin: 83 22:53:23 -3608.178893 2.0354 MDMin: 84 22:53:24 -3608.181908 1.9474 MDMin: 85 22:53:24 -3608.185582 2.1624 MDMin: 86 22:53:25 -3608.188495 1.8285 MDMin: 87 22:53:25 -3608.190515 1.9290 MDMin: 88 22:53:26 -3608.192129 1.3989 MDMin: 89 22:53:27 -3608.193764 1.4257 MDMin: 90 22:53:27 -3608.195172 0.9130 MDMin: 91 22:53:28 -3608.196381 1.0516 MDMin: 92 22:53:29 -3608.197596 0.7581 MDMin: 93 22:53:30 -3608.198919 0.7960 MDMin: 94 22:53:31 -3608.200479 0.6888 MDMin: 95 22:53:31 -3608.202203 0.6558 MDMin: 96 22:53:32 -3608.204310 0.6273 MDMin: 97 22:53:32 -3608.206639 0.5981 MDMin: 98 22:53:33 -3608.209428 0.5723 MDMin: 99 22:53:34 -3608.212502 0.5465 MDMin: 100 22:53:35 -3608.216133 0.5232 MDMin: 101 22:53:35 -3608.220076 0.5003 MDMin: 102 22:53:36 -3608.224692 0.4791 MDMin: 103 22:53:37 -3608.229622 0.4588 MDMin: 104 22:53:38 -3608.235352 0.4546 MDMin: 105 22:53:38 -3608.241377 0.4966 MDMin: 106 22:53:39 -3608.248339 0.4895 MDMin: 107 22:53:40 -3608.255556 0.5364 MDMin: 108 22:53:41 -3608.263857 0.5225 MDMin: 109 22:53:42 -3608.272360 0.5751 MDMin: 110 22:53:42 -3608.282075 0.5553 MDMin: 111 22:53:43 -3608.291936 0.6174 MDMin: 112 22:53:44 -3608.303155 0.5945 MDMin: 113 22:53:44 -3608.314460 0.6739 MDMin: 114 22:53:45 -3608.327408 0.6537 MDMin: 115 22:53:46 -3608.340480 0.7622 MDMin: 116 22:53:46 -3608.355815 0.7530 MDMin: 117 22:53:47 -3608.371572 0.9080 MDMin: 118 22:53:47 -3608.391009 0.9224 MDMin: 119 22:53:48 -3608.411973 1.1479 MDMin: 120 22:53:49 -3608.440005 1.2028 MDMin: 121 22:53:49 -3608.473066 1.5209 MDMin: 122 22:53:50 -3608.521052 1.6220 MDMin: 123 22:53:50 -3608.517637 0.8753 MDMin: 124 22:53:51 -3608.462167 0.9220 MDMin: 125 22:53:52 -3608.479856 0.9212 MDMin: 126 22:53:52 -3608.558529 0.8908 MDMin: 127 22:53:53 -3608.621939 0.8615 MDMin: 128 22:53:53 -3608.640075 1.4833 MDMin: 129 22:53:54 -3608.721033 1.7067 MDMin: 130 22:53:54 -3608.802460 1.6083 MDMin: 131 22:53:55 -3608.808462 0.8090 MDMin: 132 22:53:55 -3608.865070 0.7800 MDMin: 133 22:53:56 -3608.910780 1.7066 MDMin: 134 22:53:57 -3608.972905 0.7249 MDMin: 135 22:53:57 -3609.012798 0.6985 MDMin: 136 22:53:58 -3609.025324 1.4712 MDMin: 137 22:53:58 -3609.087318 0.6515 MDMin: 138 22:53:59 -3609.118739 1.4537 MDMin: 139 22:54:00 -3609.146227 0.6107 MDMin: 140 22:54:00 -3609.173844 0.5870 MDMin: 141 22:54:01 -3609.198117 0.5645 MDMin: 142 22:54:02 -3609.220522 0.5430 MDMin: 143 22:54:02 -3609.231919 1.4877 MDMin: 144 22:54:03 -3609.250906 0.5186 MDMin: 145 22:54:03 -3609.268827 0.4985 MDMin: 146 22:54:04 -3609.285041 0.4794 MDMin: 147 22:54:05 -3609.299630 0.4607 MDMin: 148 22:54:05 -3609.312716 0.4432 MDMin: 149 22:54:06 -3609.324531 0.4260 MDMin: 150 22:54:07 -3609.334980 0.4100 MDMin: 151 22:54:07 -3609.344431 0.3941 MDMin: 152 22:54:08 -3609.352642 0.3795 MDMin: 153 22:54:09 -3609.360074 0.3649 MDMin: 154 22:54:09 -3609.364839 0.3937 MDMin: 155 22:54:10 -3609.363696 0.3555 MDMin: 156 22:54:11 -3609.356823 0.3608 MDMin: 157 22:54:11 -3609.363050 0.3469 MDMin: 158 22:54:12 -3609.368228 0.3343 MDMin: 159 22:54:13 -3609.372893 0.3215 MDMin: 160 22:54:13 -3609.376614 0.3099 MDMin: 161 22:54:14 -3609.379941 0.2982 MDMin: 162 22:54:15 -3609.382418 0.2875 MDMin: 163 22:54:16 -3609.384596 0.2767 MDMin: 164 22:54:17 -3609.386011 0.2669 MDMin: 165 22:54:17 -3609.387204 0.2569 MDMin: 166 22:54:18 -3609.387711 0.2479 MDMin: 167 22:54:18 -3609.388057 0.2388 MDMin: 168 22:54:19 -3609.387787 0.2305 MDMin: 169 22:54:19 -3609.387406 0.2456 MDMin: 170 22:54:20 -3609.386471 0.2144 MDMin: 171 22:54:21 -3609.385339 0.2639 MDMin: 172 22:54:21 -3609.383186 0.2278 MDMin: 173 22:54:22 -3609.379919 0.2836 MDMin: 174 22:54:23 -3609.374986 0.2441 MDMin: 175 22:54:23 -3609.368580 0.3039 MDMin: 176 22:54:24 -3609.360448 0.2556 MDMin: 177 22:54:25 -3609.351114 0.3209 MDMin: 178 22:54:25 -3609.340708 0.2578 MDMin: 179 22:54:26 -3609.330130 0.3295 MDMin: 180 22:54:27 -3609.319879 0.2660 MDMin: 181 22:54:27 -3609.310992 0.3258 MDMin: 182 22:54:28 -3609.303985 0.2821 MDMin: 183 22:54:29 -3609.299519 0.3099 MDMin: 184 22:54:29 -3609.297628 0.2811 MDMin: 185 22:54:30 -3609.298241 0.2852 MDMin: 186 22:54:30 -3609.299270 0.2651 MDMin: 187 22:54:31 -3609.300043 0.2564 MDMin: 188 22:54:32 -3609.300310 0.2487 MDMin: 189 22:54:32 -3609.300381 0.2407 MDMin: 190 22:54:33 -3609.299992 0.2336 MDMin: 191 22:54:33 -3609.299457 0.2263 MDMin: 192 22:54:34 -3609.298501 0.2197 MDMin: 193 22:54:34 -3609.297440 0.2129 MDMin: 194 22:54:35 -3609.295996 0.2068 MDMin: 195 22:54:36 -3609.294479 0.2005 MDMin: 196 22:54:36 -3609.292613 0.1949 MDMin: 197 22:54:37 -3609.290702 0.1891 MDMin: 198 22:54:37 -3609.288472 0.1840 MDMin: 199 22:54:38 -3609.286218 0.1786 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3609.281726 Iterations: 17 Function evaluations: 34 Formation Energy: 4.75441307166 Migration Energy: 0.330644425175 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:54:51 -5736.773791 4.1924 MDMin: 1 22:54:52 -5737.769184 1.0823 MDMin: 2 22:54:53 -5737.774726 2.1530 MDMin: 3 22:54:54 -5737.768788 1.8380 MDMin: 4 22:54:55 -5737.979810 1.2549 MDMin: 5 22:54:56 -5738.081969 0.7646 MDMin: 6 22:54:57 -5738.137276 0.6040 MDMin: 7 22:54:59 -5738.170668 0.4812 MDMin: 8 22:55:00 -5738.191894 0.3762 MDMin: 9 22:55:01 -5738.206044 0.3262 MDMin: 10 22:55:02 -5738.215761 0.2630 MDMin: 11 22:55:03 -5738.222609 0.2302 MDMin: 12 22:55:03 -5738.227535 0.1899 MDMin: 13 22:55:04 -5738.230050 0.1763 MDMin: 14 22:55:05 -5738.227612 0.3981 MDMin: 15 22:55:06 -5738.215694 1.1964 MDMin: 16 22:55:07 -5738.172849 2.4611 MDMin: 17 22:55:08 -5738.035191 3.3500 MDMin: 18 22:55:09 -5737.505296 4.7528 MDMin: 19 22:55:09 -5736.779763 5.1486 MDMin: 20 22:55:10 -5734.660310 10.2315 MDMin: 21 22:55:11 -5734.800171 5.0546 MDMin: 22 22:55:12 -5734.647070 7.4885 MDMin: 23 22:55:13 -5736.439963 5.1135 MDMin: 24 22:55:14 -5737.275466 6.2511 MDMin: 25 22:55:15 -5738.165339 1.1827 MDMin: 26 22:55:16 -5738.191263 0.9264 MDMin: 27 22:55:17 -5738.210256 0.8406 MDMin: 28 22:55:18 -5738.224089 0.6952 MDMin: 29 22:55:19 -5738.234570 0.6372 MDMin: 30 22:55:20 -5738.242526 0.5428 MDMin: 31 22:55:21 -5738.248724 0.5016 MDMin: 32 22:55:22 -5738.253618 0.4324 MDMin: 33 22:55:23 -5738.257511 0.4022 MDMin: 34 22:55:25 -5738.260686 0.3771 MDMin: 35 22:55:25 -5738.263245 0.3607 MDMin: 36 22:55:26 -5738.265378 0.3464 MDMin: 37 22:55:27 -5738.267107 0.3329 MDMin: 38 22:55:28 -5738.268561 0.3209 MDMin: 39 22:55:29 -5738.269736 0.3096 MDMin: 40 22:55:30 -5738.270720 0.2994 MDMin: 41 22:55:31 -5738.271501 0.2897 MDMin: 42 22:55:32 -5738.272142 0.2809 MDMin: 43 22:55:33 -5738.272634 0.2724 MDMin: 44 22:55:34 -5738.273016 0.2647 MDMin: 45 22:55:35 -5738.273285 0.2572 MDMin: 46 22:55:36 -5738.273467 0.2505 MDMin: 47 22:55:37 -5738.273563 0.2438 MDMin: 48 22:55:38 -5738.273588 0.2377 MDMin: 49 22:55:39 -5738.273548 0.2317 MDMin: 50 22:55:40 -5738.273449 0.2263 MDMin: 51 22:55:41 -5738.273301 0.2208 MDMin: 52 22:55:42 -5738.273103 0.2160 MDMin: 53 22:55:43 -5738.272869 0.2110 MDMin: 54 22:55:44 -5738.272595 0.2067 MDMin: 55 22:55:44 -5738.272250 0.2036 MDMin: 56 22:55:45 -5738.271758 0.2325 MDMin: 57 22:55:46 -5738.271081 0.2478 MDMin: 58 22:55:47 -5738.270162 0.2958 MDMin: 59 22:55:49 -5738.268974 0.3291 MDMin: 60 22:55:49 -5738.267473 0.4057 MDMin: 61 22:55:50 -5738.265642 0.4610 MDMin: 62 22:55:52 -5738.263495 0.5740 MDMin: 63 22:55:53 -5738.261061 0.6492 MDMin: 64 22:55:53 -5738.258473 0.8003 MDMin: 65 22:55:54 -5738.255786 0.8881 MDMin: 66 22:55:55 -5738.253252 1.0769 MDMin: 67 22:55:56 -5738.250854 1.1707 MDMin: 68 22:55:57 -5738.248902 1.3975 MDMin: 69 22:55:58 -5738.247190 1.4861 MDMin: 70 22:55:59 -5738.246007 1.7243 MDMin: 71 22:56:00 -5738.244941 1.7297 MDMin: 72 22:56:00 -5738.244410 1.7900 MDMin: 73 22:56:01 -5738.244329 1.3827 MDMin: 74 22:56:02 -5738.246300 1.0893 MDMin: 75 22:56:03 -5738.251534 1.4045 MDMin: 76 22:56:04 -5738.259398 1.6006 MDMin: 77 22:56:05 -5738.266059 1.3049 MDMin: 78 22:56:06 -5738.272048 1.2572 MDMin: 79 22:56:07 -5738.277127 1.1906 MDMin: 80 22:56:08 -5738.281710 1.0160 MDMin: 81 22:56:09 -5738.285630 0.9981 MDMin: 82 22:56:10 -5738.289164 0.8209 MDMin: 83 22:56:11 -5738.292198 0.8305 MDMin: 84 22:56:12 -5738.294920 0.6584 MDMin: 85 22:56:13 -5738.297256 0.6911 MDMin: 86 22:56:14 -5738.299337 0.5425 MDMin: 87 22:56:15 -5738.301114 0.5787 MDMin: 88 22:56:16 -5738.302679 0.6152 MDMin: 89 22:56:17 -5738.303684 0.5489 MDMin: 90 22:56:18 -5738.303866 0.7228 MDMin: 91 22:56:19 -5738.302949 0.6677 MDMin: 92 22:56:20 -5738.300788 0.8511 MDMin: 93 22:56:21 -5738.297337 0.7577 MDMin: 94 22:56:22 -5738.293005 0.9358 MDMin: 95 22:56:23 -5738.288620 0.7534 MDMin: 96 22:56:24 -5738.285732 0.9107 MDMin: 97 22:56:24 -5738.285731 0.6543 MDMin: 98 22:56:25 -5738.289725 0.7899 MDMin: 99 22:56:26 -5738.294624 0.5298 MDMin: 100 22:56:27 -5738.298981 0.6384 MDMin: 101 22:56:28 -5738.302703 0.4024 MDMin: 102 22:56:29 -5738.305996 0.4937 MDMin: 103 22:56:30 -5738.308805 0.3293 MDMin: 104 22:56:31 -5738.311268 0.3724 MDMin: 105 22:56:32 -5738.313356 0.2847 MDMin: 106 22:56:33 -5738.315165 0.2787 MDMin: 107 22:56:34 -5738.316684 0.2461 MDMin: 108 22:56:34 -5738.317975 0.2288 MDMin: 109 22:56:35 -5738.319040 0.2126 MDMin: 110 22:56:36 -5738.319920 0.1975 MDMin: 111 22:56:37 -5738.320623 0.1835 MDMin: 112 22:56:38 -5738.321176 0.1703 MDMin: 113 22:56:39 -5738.321591 0.1583 MDMin: 114 22:56:40 -5738.321886 0.1468 MDMin: 115 22:56:41 -5738.322072 0.1364 MDMin: 116 22:56:41 -5738.322161 0.1265 MDMin: 117 22:56:42 -5738.322167 0.1175 MDMin: 118 22:56:43 -5738.322095 0.1089 MDMin: 119 22:56:44 -5738.321959 0.1010 MDMin: 120 22:56:45 -5738.321760 0.0936 MDMin: 121 22:56:46 -5738.321513 0.0868 MDMin: 122 22:56:47 -5738.321216 0.0803 MDMin: 123 22:56:47 -5738.320883 0.0744 MDMin: 124 22:56:48 -5738.320511 0.0789 MDMin: 125 22:56:49 -5738.320111 0.0639 MDMin: 126 22:56:50 -5738.319682 0.0788 MDMin: 127 22:56:51 -5738.319232 0.0652 MDMin: 128 22:56:52 -5738.318760 0.0786 MDMin: 129 22:56:53 -5738.318273 0.0662 MDMin: 130 22:56:54 -5738.317743 0.0782 MDMin: 131 22:56:55 -5738.317165 0.0663 MDMin: 132 22:56:56 -5738.316529 0.0775 MDMin: 133 22:56:57 -5738.315856 0.0649 MDMin: 134 22:56:58 -5738.315159 0.0767 MDMin: 135 22:56:59 -5738.314475 0.0628 MDMin: 136 22:57:00 -5738.313822 0.0758 MDMin: 137 22:57:01 -5738.313229 0.0614 MDMin: 138 22:57:02 -5738.312692 0.0752 MDMin: 139 22:57:03 -5738.312211 0.0615 MDMin: 140 22:57:04 -5738.311754 0.0751 MDMin: 141 22:57:05 -5738.311302 0.0625 MDMin: 142 22:57:06 -5738.310823 0.0748 MDMin: 143 22:57:07 -5738.310314 0.0629 MDMin: 144 22:57:08 -5738.309756 0.0743 MDMin: 145 22:57:09 -5738.309164 0.0617 MDMin: 146 22:57:10 -5738.308541 0.0734 MDMin: 147 22:57:11 -5738.307918 0.0594 MDMin: 148 22:57:12 -5738.307306 0.0724 MDMin: 149 22:57:13 -5738.306737 0.0592 MDMin: 150 22:57:14 -5738.306211 0.0717 MDMin: 151 22:57:14 -5738.305742 0.0597 MDMin: 152 22:57:15 -5738.305306 0.0715 MDMin: 153 22:57:16 -5738.304897 0.0577 MDMin: 154 22:57:17 -5738.304478 0.0714 MDMin: 155 22:57:18 -5738.304050 0.0587 MDMin: 156 22:57:19 -5738.303590 0.0711 MDMin: 157 22:57:20 -5738.303104 0.0586 MDMin: 158 22:57:21 -5738.302584 0.0705 MDMin: 159 22:57:22 -5738.302050 0.0569 MDMin: 160 22:57:23 -5738.301504 0.0695 MDMin: 161 22:57:24 -5738.300972 0.0598 MDMin: 162 22:57:25 -5738.300457 0.0686 MDMin: 163 22:57:26 -5738.299981 0.0636 MDMin: 164 22:57:27 -5738.299536 0.0680 MDMin: 165 22:57:28 -5738.299127 0.0625 MDMin: 166 22:57:29 -5738.298736 0.0680 MDMin: 167 22:57:30 -5738.298351 0.0577 MDMin: 168 22:57:30 -5738.297959 0.0679 MDMin: 169 22:57:32 -5738.297561 0.0550 MDMin: 170 22:57:33 -5738.297142 0.0676 MDMin: 171 22:57:34 -5738.296710 0.0549 MDMin: 172 22:57:35 -5738.296257 0.0670 MDMin: 173 22:57:36 -5738.295797 0.0549 MDMin: 174 22:57:37 -5738.295331 0.0662 MDMin: 175 22:57:38 -5738.294875 0.0602 MDMin: 176 22:57:39 -5738.294429 0.0653 MDMin: 177 22:57:40 -5738.294006 0.0637 MDMin: 178 22:57:41 -5738.293600 0.0648 MDMin: 179 22:57:42 -5738.293218 0.0629 MDMin: 180 22:57:43 -5738.292848 0.0646 MDMin: 181 22:57:44 -5738.292488 0.0584 MDMin: 182 22:57:45 -5738.292124 0.0646 MDMin: 183 22:57:46 -5738.291760 0.0535 MDMin: 184 22:57:47 -5738.291386 0.0644 MDMin: 185 22:57:48 -5738.291007 0.0521 MDMin: 186 22:57:49 -5738.290617 0.0639 MDMin: 187 22:57:49 -5738.290224 0.0522 MDMin: 188 22:57:50 -5738.289824 0.0632 MDMin: 189 22:57:51 -5738.289429 0.0561 MDMin: 190 22:57:52 -5738.289036 0.0625 MDMin: 191 22:57:53 -5738.288656 0.0597 MDMin: 192 22:57:54 -5738.288284 0.0619 MDMin: 193 22:57:55 -5738.287927 0.0603 MDMin: 194 22:57:56 -5738.287579 0.0616 MDMin: 195 22:57:57 -5738.287241 0.0573 MDMin: 196 22:57:58 -5738.286908 0.0615 MDMin: 197 22:57:58 -5738.286576 0.0527 MDMin: 198 22:57:59 -5738.286242 0.0613 MDMin: 199 22:58:00 -5738.285908 0.0498 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5739.637111 Iterations: 15 Function evaluations: 30 Formation Energy: 4.75219253609 Migration Energy: 0.0219414583507 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.4505776373271146, 4.760897807139372] [6, 0.3306444251747962, 4.754413071662839] [7, 0.021941458350738685, 4.752192536090661] [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: [1.4505776373271146, 0.3306444251747962] Fitting Results: (array([ -1.20772537, 332.28787613]), 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: [0.3306444251747962, 0.021941458350738685] Fitting Results: (array([ -0.50309666, 180.08807406]), 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: [1.4505776373271146, 0.3306444251747962, 0.021941458350738685] Fitting Results: (array([ -0.89184203, 288.10975391]), array([0.01925772]), 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: [4.760897807139372, 4.754413071662839] Fitting Results: (array([4.74550547, 1.92404239]), 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: [4.754413071662839, 4.752192536090661] Fitting Results: (array([4.74841588, 1.29539401]), 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: [4.760897807139372, 4.754413071662839, 4.752192536090661] Fitting Results: (array([4.7468102, 1.7415684]), array([3.28543098e-07]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [-0.5030966584523827, 0.3887453721119257] Vacancy Formation Energy: [4.748415877164752, 0.0016056807554567822] FIRE Uncertainty: 1.74169917955e-06 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" -0.5030966584523827 "source-unit" "eV" "source-std-uncert-value" 0.3887453721119257 } "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" 2.65344320983 "source-unit" "angstrom" } "host-b" { "source-value" 2.65344320983 "source-unit" "angstrom" } "host-c" { "source-value" 2.65344320983 "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" 4.748415877164752 "source-unit" "eV" "source-std-uncert-value" 0.0016056807554567822 } "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" 2.65344320983 "source-unit" "angstrom" } "host-b" { "source-value" 2.65344320983 "source-unit" "angstrom" } "host-c" { "source-value" 2.65344320983 "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" -16.772003634861218 "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" 2.65344320983 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.65344320983 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.65344320983 "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" ] } } ]