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 SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 bcc [2.653443209826946] 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 17:44:31 -2080.467619 4.1907 MDMin: 1 17:44:32 -2081.463145 1.0814 MDMin: 2 17:44:32 -2081.470915 2.1492 MDMin: 3 17:44:34 -2081.483294 1.8115 MDMin: 4 17:44:35 -2081.697786 1.2263 MDMin: 5 17:44:36 -2081.800277 0.7311 MDMin: 6 17:44:37 -2081.853513 0.5668 MDMin: 7 17:44:38 -2081.883720 0.4123 MDMin: 8 17:44:39 -2081.901602 0.3005 MDMin: 9 17:44:40 -2081.912702 0.2547 MDMin: 10 17:44:41 -2081.919803 0.1869 MDMin: 11 17:44:41 -2081.924474 0.1629 MDMin: 12 17:44:42 -2081.927606 0.1220 MDMin: 13 17:44:43 -2081.928561 0.1299 MDMin: 14 17:44:44 -2081.927102 0.2469 MDMin: 15 17:44:45 -2081.921794 0.7817 MDMin: 16 17:44:46 -2081.905725 1.8618 MDMin: 17 17:44:47 -2081.854764 3.0882 MDMin: 18 17:44:48 -2081.673911 4.0992 MDMin: 19 17:44:49 -2080.948576 4.8262 MDMin: 20 17:44:51 -2080.995802 4.5172 MDMin: 21 17:44:52 -2078.993301 5.6158 MDMin: 22 17:44:53 -2077.336436 4.8569 MDMin: 23 17:44:54 -2077.522063 3.8247 MDMin: 24 17:44:55 -2078.826749 2.6951 MDMin: 25 17:44:55 -2079.751478 2.3404 MDMin: 26 17:44:56 -2080.413137 2.0305 MDMin: 27 17:44:57 -2080.890629 1.7585 MDMin: 28 17:44:58 -2081.236536 1.5156 MDMin: 29 17:44:59 -2081.487824 1.3121 MDMin: 30 17:45:00 -2081.670803 1.1236 MDMin: 31 17:45:01 -2081.804288 0.9732 MDMin: 32 17:45:02 -2081.901767 0.8280 MDMin: 33 17:45:03 -2081.935250 1.5064 MDMin: 34 17:45:04 -2081.936257 0.8922 MDMin: 35 17:45:05 -2081.937034 0.7428 MDMin: 36 17:45:06 -2081.937701 0.5267 MDMin: 37 17:45:06 -2081.938269 0.5079 MDMin: 38 17:45:07 -2081.938792 0.4391 MDMin: 39 17:45:08 -2081.939268 0.4140 MDMin: 40 17:45:08 -2081.939725 0.3901 MDMin: 41 17:45:09 -2081.940159 0.3688 MDMin: 42 17:45:10 -2081.940585 0.3494 MDMin: 43 17:45:11 -2081.941001 0.3316 MDMin: 44 17:45:11 -2081.941415 0.3171 MDMin: 45 17:45:12 -2081.941828 0.3185 MDMin: 46 17:45:12 -2081.942252 0.3355 MDMin: 47 17:45:12 -2081.942683 0.3790 MDMin: 48 17:45:13 -2081.943123 0.4314 MDMin: 49 17:45:13 -2081.943566 0.5068 MDMin: 50 17:45:14 -2081.944015 0.5764 MDMin: 51 17:45:14 -2081.944463 0.7531 MDMin: 52 17:45:15 -2081.944916 0.7698 MDMin: 53 17:45:15 -2081.945367 1.1191 MDMin: 54 17:45:15 -2081.945819 1.2633 MDMin: 55 17:45:15 -2081.946259 1.6202 MDMin: 56 17:45:16 -2081.946696 1.5776 MDMin: 57 17:45:16 -2081.947124 2.0323 MDMin: 58 17:45:16 -2081.947586 1.5850 MDMin: 59 17:45:16 -2081.948101 1.6483 MDMin: 60 17:45:17 -2081.948688 1.0918 MDMin: 61 17:45:18 -2081.949242 0.9632 MDMin: 62 17:45:18 -2081.949780 0.8386 MDMin: 63 17:45:19 -2081.950298 0.7478 MDMin: 64 17:45:20 -2081.950808 0.6562 MDMin: 65 17:45:20 -2081.951307 0.5882 MDMin: 66 17:45:21 -2081.951802 0.5191 MDMin: 67 17:45:22 -2081.952291 0.4668 MDMin: 68 17:45:23 -2081.952778 0.4140 MDMin: 69 17:45:23 -2081.953262 0.3732 MDMin: 70 17:45:24 -2081.953750 0.3405 MDMin: 71 17:45:25 -2081.954257 0.3474 MDMin: 72 17:45:26 -2081.954790 0.3914 MDMin: 73 17:45:27 -2081.955335 0.4694 MDMin: 74 17:45:27 -2081.955877 0.5534 MDMin: 75 17:45:28 -2081.956409 0.6353 MDMin: 76 17:45:29 -2081.956937 0.8082 MDMin: 77 17:45:30 -2081.957460 0.8695 MDMin: 78 17:45:30 -2081.957986 1.1165 MDMin: 79 17:45:31 -2081.958509 0.9260 MDMin: 80 17:45:32 -2081.959035 1.0182 MDMin: 81 17:45:32 -2081.959556 0.6676 MDMin: 82 17:45:34 -2081.960071 0.7017 MDMin: 83 17:45:35 -2081.960580 0.6417 MDMin: 84 17:45:35 -2081.961085 0.7255 MDMin: 85 17:45:36 -2081.961593 0.7382 MDMin: 86 17:45:37 -2081.962114 0.8595 MDMin: 87 17:45:38 -2081.962649 0.9002 MDMin: 88 17:45:38 -2081.963195 1.0707 MDMin: 89 17:45:39 -2081.963739 1.0972 MDMin: 90 17:45:39 -2081.964278 1.2843 MDMin: 91 17:45:41 -2081.964809 1.2317 MDMin: 92 17:45:41 -2081.965335 1.3913 MDMin: 93 17:45:41 -2081.965853 1.2582 MDMin: 94 17:45:42 -2081.966365 1.3855 MDMin: 95 17:45:42 -2081.966867 1.2426 MDMin: 96 17:45:43 -2081.967368 1.3523 MDMin: 97 17:45:44 -2081.967877 1.2133 MDMin: 98 17:45:45 -2081.968402 1.3023 MDMin: 99 17:45:45 -2081.968934 1.1052 MDMin: 100 17:45:46 -2081.969461 1.1794 MDMin: 101 17:45:47 -2081.969974 0.9212 MDMin: 102 17:45:48 -2081.970472 0.9823 MDMin: 103 17:45:49 -2081.970959 0.7420 MDMin: 104 17:45:50 -2081.971442 0.7822 MDMin: 105 17:45:51 -2081.971921 0.5878 MDMin: 106 17:45:52 -2081.972398 0.6124 MDMin: 107 17:45:53 -2081.972871 0.4588 MDMin: 108 17:45:53 -2081.973342 0.4737 MDMin: 109 17:45:54 -2081.973811 0.3551 MDMin: 110 17:45:54 -2081.974277 0.3643 MDMin: 111 17:45:54 -2081.974743 0.2738 MDMin: 112 17:45:55 -2081.975212 0.2799 MDMin: 113 17:45:55 -2081.975686 0.2087 MDMin: 114 17:45:55 -2081.976160 0.2159 MDMin: 115 17:45:55 -2081.976631 0.1589 MDMin: 116 17:45:55 -2081.977094 0.1673 MDMin: 117 17:45:57 -2081.977549 0.1321 MDMin: 118 17:45:57 -2081.977999 0.1301 MDMin: 119 17:45:58 -2081.978446 0.1034 MDMin: 120 17:45:59 -2081.978898 0.1018 MDMin: 121 17:46:00 -2081.979361 0.0916 MDMin: 122 17:46:00 -2081.979831 0.0934 MDMin: 123 17:46:01 -2081.980301 0.0947 MDMin: 124 17:46:01 -2081.980764 0.0957 MDMin: 125 17:46:01 -2081.981215 0.0914 MDMin: 126 17:46:02 -2081.981655 0.0850 MDMin: 127 17:46:03 -2081.982086 0.0756 MDMin: 128 17:46:03 -2081.982515 0.0685 MDMin: 129 17:46:05 -2081.982953 0.0645 MDMin: 130 17:46:05 -2081.983404 0.0662 MDMin: 131 17:46:06 -2081.983865 0.0709 MDMin: 132 17:46:07 -2081.984324 0.0767 MDMin: 133 17:46:08 -2081.984772 0.0800 MDMin: 134 17:46:09 -2081.985206 0.0794 MDMin: 135 17:46:09 -2081.985627 0.0747 MDMin: 136 17:46:10 -2081.986036 0.0675 MDMin: 137 17:46:10 -2081.986442 0.0606 MDMin: 138 17:46:11 -2081.986855 0.0570 MDMin: 139 17:46:12 -2081.987282 0.0583 MDMin: 140 17:46:12 -2081.987719 0.0633 MDMin: 141 17:46:13 -2081.988158 0.0700 MDMin: 142 17:46:15 -2081.988586 0.0749 MDMin: 143 17:46:16 -2081.989001 0.0763 MDMin: 144 17:46:16 -2081.989400 0.0731 MDMin: 145 17:46:16 -2081.989788 0.0669 MDMin: 146 17:46:17 -2081.990168 0.0596 MDMin: 147 17:46:18 -2081.990551 0.0547 MDMin: 148 17:46:19 -2081.990946 0.0539 MDMin: 149 17:46:19 -2081.991354 0.0578 MDMin: 150 17:46:20 -2081.991766 0.0642 MDMin: 151 17:46:20 -2081.992174 0.0705 MDMin: 152 17:46:21 -2081.992568 0.0738 MDMin: 153 17:46:22 -2081.992948 0.0733 MDMin: 154 17:46:24 -2081.993315 0.0684 MDMin: 155 17:46:25 -2081.993673 0.0615 MDMin: 156 17:46:26 -2081.994027 0.0551 MDMin: 157 17:46:27 -2081.994387 0.0518 MDMin: 158 17:46:28 -2081.994759 0.0528 MDMin: 159 17:46:29 -2081.995141 0.0578 MDMin: 160 17:46:30 -2081.995523 0.0641 MDMin: 161 17:46:31 -2081.995898 0.0696 MDMin: 162 17:46:32 -2081.996259 0.0717 MDMin: 163 17:46:33 -2081.996609 0.0700 MDMin: 164 17:46:34 -2081.996946 0.0647 MDMin: 165 17:46:35 -2081.997277 0.0582 MDMin: 166 17:46:36 -2081.997605 0.0524 MDMin: 167 17:46:37 -2081.997939 0.0498 MDMin: 168 17:46:38 -2081.998283 0.0512 MDMin: 169 17:46:39 -2081.998636 0.0560 MDMin: 170 17:46:40 -2081.998987 0.0621 MDMin: 171 17:46:42 -2081.999331 0.0671 MDMin: 172 17:46:42 -2081.999664 0.0691 MDMin: 173 17:46:44 -2081.999986 0.0676 MDMin: 174 17:46:45 -2082.000297 0.0627 MDMin: 175 17:46:46 -2082.000602 0.0567 MDMin: 176 17:46:47 -2082.000904 0.0514 MDMin: 177 17:46:48 -2082.001210 0.0485 MDMin: 178 17:46:49 -2082.001523 0.0491 MDMin: 179 17:46:49 -2082.001843 0.0529 MDMin: 180 17:46:50 -2082.002164 0.0581 MDMin: 181 17:46:50 -2082.002479 0.0630 MDMin: 182 17:46:50 -2082.002785 0.0656 MDMin: 183 17:46:50 -2082.003082 0.0653 MDMin: 184 17:46:50 -2082.003369 0.0618 MDMin: 185 17:46:52 -2082.003650 0.0565 MDMin: 186 17:46:53 -2082.003927 0.0514 MDMin: 187 17:46:54 -2082.004204 0.0479 MDMin: 188 17:46:55 -2082.004486 0.0471 MDMin: 189 17:46:56 -2082.004773 0.0491 MDMin: 190 17:46:56 -2082.005063 0.0532 MDMin: 191 17:46:56 -2082.005350 0.0578 MDMin: 192 17:46:56 -2082.005632 0.0613 MDMin: 193 17:46:58 -2082.005905 0.0626 MDMin: 194 17:46:59 -2082.006170 0.0611 MDMin: 195 17:47:00 -2082.006429 0.0574 MDMin: 196 17:47:00 -2082.006682 0.0526 MDMin: 197 17:47:01 -2082.006932 0.0481 MDMin: 198 17:47:02 -2082.007183 0.0454 MDMin: 199 17:47:03 -2082.007438 0.0453 MDMin: 200 17:47:04 -2082.007698 0.0479 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2081.903051 Iterations: 17 Function evaluations: 34 Formation Energy: 4.760898158628606 Migration Energy: 1.4505031316543864 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:47:08 -3606.726824 4.1914 MDMin: 1 17:47:08 -3607.722326 1.0822 MDMin: 2 17:47:10 -3607.727861 2.1519 MDMin: 3 17:47:11 -3607.720181 1.8382 MDMin: 4 17:47:12 -3607.928174 1.2550 MDMin: 5 17:47:13 -3608.025790 0.7662 MDMin: 6 17:47:15 -3608.076467 0.6078 MDMin: 7 17:47:15 -3608.105903 0.5007 MDMin: 8 17:47:16 -3608.124162 0.4063 MDMin: 9 17:47:16 -3608.136366 0.3620 MDMin: 10 17:47:18 -3608.145025 0.3097 MDMin: 11 17:47:19 -3608.151528 0.2816 MDMin: 12 17:47:20 -3608.156649 0.2506 MDMin: 13 17:47:21 -3608.159706 0.2991 MDMin: 14 17:47:21 -3608.152858 0.6168 MDMin: 15 17:47:23 -3608.117068 1.5999 MDMin: 16 17:47:23 -3608.010929 2.8321 MDMin: 17 17:47:24 -3607.606421 4.1862 MDMin: 18 17:47:25 -3606.148493 8.1426 MDMin: 19 17:47:26 -3606.445315 7.7749 MDMin: 20 17:47:28 -3607.042330 5.2033 MDMin: 21 17:47:29 -3606.592717 4.2050 MDMin: 22 17:47:30 -3606.434557 2.8341 MDMin: 23 17:47:32 -3606.620971 2.4257 MDMin: 24 17:47:33 -3606.802954 1.4549 MDMin: 25 17:47:34 -3606.959744 1.5005 MDMin: 26 17:47:36 -3607.088398 1.2453 MDMin: 27 17:47:36 -3607.205395 1.1630 MDMin: 28 17:47:38 -3607.306450 1.0927 MDMin: 29 17:47:38 -3607.399562 1.0287 MDMin: 30 17:47:39 -3607.482049 0.9737 MDMin: 31 17:47:39 -3607.558253 0.9208 MDMin: 32 17:47:39 -3607.626819 0.9727 MDMin: 33 17:47:39 -3607.690080 1.0617 MDMin: 34 17:47:39 -3607.747792 1.1117 MDMin: 35 17:47:40 -3607.800886 1.1523 MDMin: 36 17:47:41 -3607.850189 1.2231 MDMin: 37 17:47:42 -3607.895431 1.2028 MDMin: 38 17:47:44 -3607.938445 1.2917 MDMin: 39 17:47:45 -3607.977849 1.2556 MDMin: 40 17:47:46 -3608.016428 1.3273 MDMin: 41 17:47:46 -3608.051730 1.2882 MDMin: 42 17:47:48 -3608.081738 1.3734 MDMin: 43 17:47:49 -3608.096268 1.3622 MDMin: 44 17:47:50 -3608.092724 1.5408 MDMin: 45 17:47:51 -3608.061183 1.5903 MDMin: 46 17:47:52 -3608.000136 1.8599 MDMin: 47 17:47:53 -3607.897303 1.8859 MDMin: 48 17:47:54 -3607.762199 2.1001 MDMin: 49 17:47:55 -3607.591987 2.1330 MDMin: 50 17:47:56 -3607.432830 2.0403 MDMin: 51 17:47:57 -3607.297766 2.9117 MDMin: 52 17:47:59 -3607.252863 2.4167 MDMin: 53 17:48:00 -3607.292925 2.9609 MDMin: 54 17:48:00 -3607.451602 1.8363 MDMin: 55 17:48:01 -3607.713605 2.0471 MDMin: 56 17:48:01 -3607.923155 1.2213 MDMin: 57 17:48:02 -3608.087538 1.3837 MDMin: 58 17:48:03 -3608.194438 5.2705 MDMin: 59 17:48:04 -3608.195683 0.4637 MDMin: 60 17:48:05 -3608.151743 0.5749 MDMin: 61 17:48:06 -3608.103755 0.7436 MDMin: 62 17:48:07 -3608.089998 0.7908 MDMin: 63 17:48:08 -3608.107952 0.7190 MDMin: 64 17:48:10 -3608.120270 0.6695 MDMin: 65 17:48:10 -3608.133066 0.6405 MDMin: 66 17:48:11 -3608.141824 0.6083 MDMin: 67 17:48:12 -3608.151091 0.5991 MDMin: 68 17:48:14 -3608.157363 0.5716 MDMin: 69 17:48:15 -3608.164080 0.5746 MDMin: 70 17:48:15 -3608.168547 0.5464 MDMin: 71 17:48:16 -3608.173368 0.5586 MDMin: 72 17:48:17 -3608.176498 0.5270 MDMin: 73 17:48:18 -3608.179893 0.5472 MDMin: 74 17:48:20 -3608.181564 0.5210 MDMin: 75 17:48:21 -3608.182528 0.5890 MDMin: 76 17:48:22 -3608.181837 0.6199 MDMin: 77 17:48:23 -3608.180849 0.7852 MDMin: 78 17:48:24 -3608.178973 0.8941 MDMin: 79 17:48:25 -3608.177662 1.1696 MDMin: 80 17:48:26 -3608.176267 1.3188 MDMin: 81 17:48:28 -3608.176329 1.6560 MDMin: 82 17:48:29 -3608.176951 1.7428 MDMin: 83 17:48:30 -3608.179373 2.0529 MDMin: 84 17:48:32 -3608.182232 1.9591 MDMin: 85 17:48:33 -3608.185596 2.1682 MDMin: 86 17:48:34 -3608.188144 1.8286 MDMin: 87 17:48:35 -3608.189822 1.9259 MDMin: 88 17:48:36 -3608.191244 1.3945 MDMin: 89 17:48:37 -3608.192770 1.4205 MDMin: 90 17:48:38 -3608.194001 0.9100 MDMin: 91 17:48:39 -3608.194963 1.0487 MDMin: 92 17:48:41 -3608.195862 0.7608 MDMin: 93 17:48:42 -3608.196807 0.7944 MDMin: 94 17:48:43 -3608.197901 0.6914 MDMin: 95 17:48:45 -3608.199112 0.6583 MDMin: 96 17:48:46 -3608.200585 0.6297 MDMin: 97 17:48:47 -3608.202233 0.6004 MDMin: 98 17:48:48 -3608.204204 0.5746 MDMin: 99 17:48:49 -3608.206410 0.5486 MDMin: 100 17:48:50 -3608.209015 0.5252 MDMin: 101 17:48:51 -3608.211886 0.5022 MDMin: 102 17:48:52 -3608.215248 0.4809 MDMin: 103 17:48:54 -3608.218891 0.4605 MDMin: 104 17:48:55 -3608.223126 0.4565 MDMin: 105 17:48:56 -3608.227642 0.4571 MDMin: 106 17:48:57 -3608.232861 0.4559 MDMin: 107 17:48:59 -3608.238342 0.4661 MDMin: 108 17:49:00 -3608.244645 0.4586 MDMin: 109 17:49:02 -3608.251176 0.5024 MDMin: 110 17:49:03 -3608.258659 0.4887 MDMin: 111 17:49:03 -3608.266325 0.5380 MDMin: 112 17:49:04 -3608.275082 0.5178 MDMin: 113 17:49:05 -3608.283976 0.5739 MDMin: 114 17:49:06 -3608.294060 0.5486 MDMin: 115 17:49:07 -3608.304213 0.6167 MDMin: 116 17:49:08 -3608.315702 0.5906 MDMin: 117 17:49:10 -3608.327197 0.6805 MDMin: 118 17:49:11 -3608.340351 0.6613 MDMin: 119 17:49:12 -3608.353566 0.7891 MDMin: 120 17:49:13 -3608.369238 0.7895 MDMin: 121 17:49:14 -3608.385461 0.9809 MDMin: 122 17:49:15 -3608.406286 1.0223 MDMin: 123 17:49:16 -3608.429796 1.3133 MDMin: 124 17:49:17 -3608.464011 1.4232 MDMin: 125 17:49:19 -3608.508528 1.8322 MDMin: 126 17:49:20 -3608.547048 0.8846 MDMin: 127 17:49:21 -3608.472211 0.9354 MDMin: 128 17:49:22 -3608.489434 0.9403 MDMin: 129 17:49:23 -3608.560924 0.9081 MDMin: 130 17:49:24 -3608.616504 1.7388 MDMin: 131 17:49:25 -3608.711632 0.8477 MDMin: 132 17:49:27 -3608.738576 1.6493 MDMin: 133 17:49:28 -3608.832899 1.8225 MDMin: 134 17:49:29 -3608.867952 0.7901 MDMin: 135 17:49:31 -3608.916954 0.7615 MDMin: 136 17:49:32 -3608.947630 1.6029 MDMin: 137 17:49:33 -3609.010615 0.7094 MDMin: 138 17:49:34 -3609.050253 1.5711 MDMin: 139 17:49:35 -3609.084386 0.6639 MDMin: 140 17:49:36 -3609.118532 0.6380 MDMin: 141 17:49:37 -3609.148202 0.6136 MDMin: 142 17:49:39 -3609.165081 1.5222 MDMin: 143 17:49:39 -3609.188930 0.5848 MDMin: 144 17:49:40 -3609.213801 0.5622 MDMin: 145 17:49:41 -3609.235834 0.5404 MDMin: 146 17:49:42 -3609.256120 0.5200 MDMin: 147 17:49:43 -3609.274273 0.5000 MDMin: 148 17:49:44 -3609.287980 1.2897 MDMin: 149 17:49:45 -3609.287279 0.4883 MDMin: 150 17:49:46 -3609.302936 0.4699 MDMin: 151 17:49:46 -3609.317009 0.4516 MDMin: 152 17:49:46 -3609.329651 0.4348 MDMin: 153 17:49:47 -3609.341058 0.4180 MDMin: 154 17:49:47 -3609.351166 0.4026 MDMin: 155 17:49:48 -3609.360301 0.3871 MDMin: 156 17:49:49 -3609.368257 0.3729 MDMin: 157 17:49:49 -3609.375448 0.3586 MDMin: 158 17:49:50 -3609.381571 0.3455 MDMin: 159 17:49:52 -3609.387098 0.3324 MDMin: 160 17:49:52 -3609.391659 0.3204 MDMin: 161 17:49:54 -3609.395758 0.3083 MDMin: 162 17:49:54 -3609.398985 0.2973 MDMin: 163 17:49:55 -3609.401858 0.2862 MDMin: 164 17:49:56 -3609.403945 0.2761 MDMin: 165 17:49:57 -3609.405764 0.2659 MDMin: 166 17:49:58 -3609.406875 0.2566 MDMin: 167 17:49:58 -3609.407789 0.2527 MDMin: 168 17:49:59 -3609.408064 0.2387 MDMin: 169 17:50:01 -3609.408198 0.2697 MDMin: 170 17:50:02 -3609.407757 0.2222 MDMin: 171 17:50:03 -3609.407219 0.2877 MDMin: 172 17:50:04 -3609.406143 0.2367 MDMin: 173 17:50:05 -3609.404266 0.3054 MDMin: 174 17:50:06 -3609.400858 0.2531 MDMin: 175 17:50:07 -3609.395973 0.3217 MDMin: 176 17:50:07 -3609.389215 0.2619 MDMin: 177 17:50:08 -3609.380985 0.3330 MDMin: 178 17:50:09 -3609.371287 0.2581 MDMin: 179 17:50:10 -3609.360940 0.3340 MDMin: 180 17:50:11 -3609.350409 0.2583 MDMin: 181 17:50:11 -3609.340799 0.3215 MDMin: 182 17:50:12 -3609.332763 0.2786 MDMin: 183 17:50:14 -3609.327172 0.2965 MDMin: 184 17:50:14 -3609.324303 0.2821 MDMin: 185 17:50:16 -3609.324278 0.2760 MDMin: 186 17:50:16 -3609.325554 0.2677 MDMin: 187 17:50:18 -3609.326555 0.2591 MDMin: 188 17:50:19 -3609.327056 0.2514 MDMin: 189 17:50:19 -3609.327345 0.2434 MDMin: 190 17:50:20 -3609.327176 0.2363 MDMin: 191 17:50:21 -3609.326848 0.2290 MDMin: 192 17:50:22 -3609.326101 0.2225 MDMin: 193 17:50:23 -3609.325237 0.2157 MDMin: 194 17:50:24 -3609.323988 0.2097 MDMin: 195 17:50:25 -3609.322658 0.2034 MDMin: 196 17:50:26 -3609.320975 0.1978 MDMin: 197 17:50:27 -3609.319239 0.1921 MDMin: 198 17:50:27 -3609.317179 0.1869 MDMin: 199 17:50:29 -3609.315090 0.1816 MDMin: 200 17:50:30 -3609.312704 0.1768 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3609.309999 Iterations: 17 Function evaluations: 34 Formation Energy: 4.754414813201038 Migration Energy: 0.3023697330968389 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:50:35 -5736.773771 4.1920 MDMin: 1 17:50:36 -5737.769140 1.0822 MDMin: 2 17:50:37 -5737.774684 2.1530 MDMin: 3 17:50:38 -5737.768718 1.8381 MDMin: 4 17:50:40 -5737.979775 1.2550 MDMin: 5 17:50:41 -5738.081944 0.7647 MDMin: 6 17:50:42 -5738.137259 0.6040 MDMin: 7 17:50:43 -5738.170656 0.4812 MDMin: 8 17:50:44 -5738.191885 0.3762 MDMin: 9 17:50:45 -5738.206037 0.3262 MDMin: 10 17:50:46 -5738.215756 0.2630 MDMin: 11 17:50:49 -5738.222604 0.2302 MDMin: 12 17:50:50 -5738.227531 0.1899 MDMin: 13 17:50:52 -5738.230044 0.1763 MDMin: 14 17:50:53 -5738.227600 0.3984 MDMin: 15 17:50:54 -5738.215668 1.1975 MDMin: 16 17:50:55 -5738.172777 2.4624 MDMin: 17 17:50:56 -5738.034978 3.3510 MDMin: 18 17:50:57 -5737.504423 4.7536 MDMin: 19 17:50:58 -5736.780193 5.1484 MDMin: 20 17:50:59 -5734.665072 10.2739 MDMin: 21 17:51:01 -5734.819577 5.0708 MDMin: 22 17:51:02 -5734.651298 7.1924 MDMin: 23 17:51:03 -5736.355665 4.8095 MDMin: 24 17:51:04 -5737.145849 6.5452 MDMin: 25 17:51:05 -5738.164990 1.1826 MDMin: 26 17:51:06 -5738.191359 0.9268 MDMin: 27 17:51:08 -5738.210664 0.8415 MDMin: 28 17:51:10 -5738.224692 0.6965 MDMin: 29 17:51:12 -5738.235316 0.6383 MDMin: 30 17:51:12 -5738.243374 0.5436 MDMin: 31 17:51:14 -5738.249655 0.5024 MDMin: 32 17:51:16 -5738.254621 0.4569 MDMin: 33 17:51:17 -5738.258582 0.4358 MDMin: 34 17:51:18 -5738.261826 0.4175 MDMin: 35 17:51:19 -5738.264455 0.4001 MDMin: 36 17:51:20 -5738.266662 0.3852 MDMin: 37 17:51:21 -5738.268466 0.3708 MDMin: 38 17:51:23 -5738.270001 0.3582 MDMin: 39 17:51:23 -5738.271255 0.3458 MDMin: 40 17:51:24 -5738.272324 0.3350 MDMin: 41 17:51:26 -5738.273190 0.3242 MDMin: 42 17:51:27 -5738.273919 0.3147 MDMin: 43 17:51:29 -5738.274495 0.3052 MDMin: 44 17:51:30 -5738.274965 0.2967 MDMin: 45 17:51:31 -5738.275319 0.2881 MDMin: 46 17:51:34 -5738.275588 0.2805 MDMin: 47 17:51:35 -5738.275766 0.2727 MDMin: 48 17:51:36 -5738.275874 0.2658 MDMin: 49 17:51:38 -5738.275912 0.2587 MDMin: 50 17:51:38 -5738.275892 0.2524 MDMin: 51 17:51:39 -5738.275817 0.2458 MDMin: 52 17:51:41 -5738.275693 0.2526 MDMin: 53 17:51:44 -5738.275528 0.2340 MDMin: 54 17:51:45 -5738.275236 0.3072 MDMin: 55 17:51:46 -5738.274737 0.3071 MDMin: 56 17:51:47 -5738.273938 0.4167 MDMin: 57 17:51:49 -5738.272755 0.4510 MDMin: 58 17:51:51 -5738.271064 0.6234 MDMin: 59 17:51:53 -5738.268733 0.6983 MDMin: 60 17:51:54 -5738.265627 0.9535 MDMin: 61 17:51:55 -5738.261613 1.0378 MDMin: 62 17:51:57 -5738.256756 1.3450 MDMin: 63 17:51:58 -5738.251118 1.3415 MDMin: 64 17:51:59 -5738.245387 1.6252 MDMin: 65 17:52:01 -5738.240013 1.4463 MDMin: 66 17:52:03 -5738.236327 1.6716 MDMin: 67 17:52:04 -5738.233917 1.2335 MDMin: 68 17:52:05 -5738.229893 1.5242 MDMin: 69 17:52:06 -5738.234833 1.2889 MDMin: 70 17:52:09 -5738.247926 1.1280 MDMin: 71 17:52:10 -5738.258575 1.0807 MDMin: 72 17:52:11 -5738.268045 0.7730 MDMin: 73 17:52:12 -5738.275967 0.9686 MDMin: 74 17:52:14 -5738.283089 0.6623 MDMin: 75 17:52:15 -5738.289138 0.8638 MDMin: 76 17:52:17 -5738.294593 0.5692 MDMin: 77 17:52:18 -5738.299263 0.6404 MDMin: 78 17:52:19 -5738.303467 0.4900 MDMin: 79 17:52:20 -5738.307077 0.4525 MDMin: 80 17:52:21 -5738.310310 0.4222 MDMin: 81 17:52:22 -5738.313082 0.3905 MDMin: 82 17:52:23 -5738.315544 0.3640 MDMin: 83 17:52:24 -5738.317646 0.3371 MDMin: 84 17:52:26 -5738.319489 0.3139 MDMin: 85 17:52:26 -5738.321047 0.2910 MDMin: 86 17:52:28 -5738.322390 0.2707 MDMin: 87 17:52:29 -5738.323507 0.2512 MDMin: 88 17:52:30 -5738.324444 0.2334 MDMin: 89 17:52:31 -5738.325202 0.2168 MDMin: 90 17:52:33 -5738.325812 0.2012 MDMin: 91 17:52:34 -5738.326280 0.1870 MDMin: 92 17:52:34 -5738.326625 0.1733 MDMin: 93 17:52:36 -5738.326857 0.1612 MDMin: 94 17:52:36 -5738.326989 0.1546 MDMin: 95 17:52:38 -5738.327033 0.1554 MDMin: 96 17:52:39 -5738.326971 0.1529 MDMin: 97 17:52:39 -5738.326767 0.1547 MDMin: 98 17:52:40 -5738.326397 0.1511 MDMin: 99 17:52:41 -5738.325895 0.1540 MDMin: 100 17:52:42 -5738.325295 0.1494 MDMin: 101 17:52:45 -5738.324676 0.1535 MDMin: 102 17:52:46 -5738.324091 0.1479 MDMin: 103 17:52:47 -5738.323606 0.1532 MDMin: 104 17:52:49 -5738.323230 0.1466 MDMin: 105 17:52:49 -5738.322963 0.1525 MDMin: 106 17:52:50 -5738.322743 0.1453 MDMin: 107 17:52:52 -5738.322494 0.1514 MDMin: 108 17:52:54 -5738.322180 0.1439 MDMin: 109 17:52:55 -5738.321779 0.1502 MDMin: 110 17:52:56 -5738.321261 0.1425 MDMin: 111 17:52:57 -5738.320646 0.1494 MDMin: 112 17:52:57 -5738.319949 0.1412 MDMin: 113 17:52:58 -5738.319226 0.1494 MDMin: 114 17:52:59 -5738.318512 0.1400 MDMin: 115 17:53:01 -5738.317868 0.1497 MDMin: 116 17:53:02 -5738.317312 0.1392 MDMin: 117 17:53:04 -5738.316863 0.1498 MDMin: 118 17:53:05 -5738.316482 0.1387 MDMin: 119 17:53:07 -5738.316143 0.1493 MDMin: 120 17:53:08 -5738.315781 0.1385 MDMin: 121 17:53:10 -5738.315368 0.1490 MDMin: 122 17:53:12 -5738.314862 0.1383 MDMin: 123 17:53:13 -5738.314268 0.1495 MDMin: 124 17:53:15 -5738.313583 0.1383 MDMin: 125 17:53:16 -5738.312847 0.1516 MDMin: 126 17:53:18 -5738.312087 0.1389 MDMin: 127 17:53:19 -5738.311364 0.1547 MDMin: 128 17:53:20 -5738.310705 0.1403 MDMin: 129 17:53:21 -5738.310152 0.1582 MDMin: 130 17:53:22 -5738.309688 0.1427 MDMin: 131 17:53:23 -5738.309302 0.1615 MDMin: 132 17:53:24 -5738.308934 0.1460 MDMin: 133 17:53:25 -5738.308546 0.1656 MDMin: 134 17:53:26 -5738.308076 0.1505 MDMin: 135 17:53:26 -5738.307505 0.1718 MDMin: 136 17:53:27 -5738.306804 0.1565 MDMin: 137 17:53:28 -5738.305991 0.1817 MDMin: 138 17:53:30 -5738.305078 0.1648 MDMin: 139 17:53:31 -5738.304126 0.1952 MDMin: 140 17:53:32 -5738.303182 0.1758 MDMin: 141 17:53:33 -5738.302314 0.2118 MDMin: 142 17:53:34 -5738.301549 0.1903 MDMin: 143 17:53:36 -5738.300903 0.2310 MDMin: 144 17:53:37 -5738.300333 0.2088 MDMin: 145 17:53:38 -5738.299778 0.2539 MDMin: 146 17:53:39 -5738.299148 0.2325 MDMin: 147 17:53:40 -5738.298356 0.2833 MDMin: 148 17:53:40 -5738.297326 0.2625 MDMin: 149 17:53:40 -5738.296013 0.3216 MDMin: 150 17:53:41 -5738.294419 0.3000 MDMin: 151 17:53:41 -5738.292580 0.3695 MDMin: 152 17:53:42 -5738.290614 0.3453 MDMin: 153 17:53:43 -5738.288619 0.4255 MDMin: 154 17:53:45 -5738.286782 0.3981 MDMin: 155 17:53:45 -5738.285132 0.4876 MDMin: 156 17:53:46 -5738.283803 0.4579 MDMin: 157 17:53:47 -5738.282640 0.5542 MDMin: 158 17:53:48 -5738.281684 0.5226 MDMin: 159 17:53:50 -5738.280638 0.6230 MDMin: 160 17:53:51 -5738.279569 0.5876 MDMin: 161 17:53:51 -5738.278212 0.6888 MDMin: 162 17:53:52 -5738.276836 0.6448 MDMin: 163 17:53:53 -5738.275343 0.7428 MDMin: 164 17:53:55 -5738.274277 0.6851 MDMin: 165 17:53:56 -5738.273639 0.7744 MDMin: 166 17:53:58 -5738.274058 0.7007 MDMin: 167 17:53:59 -5738.275345 0.7758 MDMin: 168 17:54:00 -5738.277840 0.6888 MDMin: 169 17:54:02 -5738.280970 0.7453 MDMin: 170 17:54:02 -5738.284670 0.6506 MDMin: 171 17:54:03 -5738.288243 0.6877 MDMin: 172 17:54:04 -5738.291542 0.5911 MDMin: 173 17:54:06 -5738.294186 0.6120 MDMin: 174 17:54:07 -5738.296244 0.5175 MDMin: 175 17:54:08 -5738.297726 0.5284 MDMin: 176 17:54:10 -5738.298864 0.4386 MDMin: 177 17:54:11 -5738.299814 0.4454 MDMin: 178 17:54:12 -5738.300744 0.3636 MDMin: 179 17:54:13 -5738.301715 0.3689 MDMin: 180 17:54:14 -5738.302475 0.2977 MDMin: 181 17:54:15 -5738.303023 0.3021 MDMin: 182 17:54:15 -5738.303373 0.2414 MDMin: 183 17:54:17 -5738.303571 0.2458 MDMin: 184 17:54:18 -5738.303623 0.1948 MDMin: 185 17:54:19 -5738.303566 0.1993 MDMin: 186 17:54:20 -5738.303403 0.1568 MDMin: 187 17:54:21 -5738.303164 0.1615 MDMin: 188 17:54:22 -5738.302849 0.1263 MDMin: 189 17:54:24 -5738.302481 0.1310 MDMin: 190 17:54:25 -5738.302059 0.1090 MDMin: 191 17:54:25 -5738.301601 0.1065 MDMin: 192 17:54:26 -5738.301106 0.0952 MDMin: 193 17:54:27 -5738.300589 0.0894 MDMin: 194 17:54:29 -5738.300046 0.0853 MDMin: 195 17:54:30 -5738.299490 0.0826 MDMin: 196 17:54:31 -5738.298917 0.0850 MDMin: 197 17:54:32 -5738.298338 0.0774 MDMin: 198 17:54:33 -5738.297746 0.0847 MDMin: 199 17:54:33 -5738.297150 0.0729 MDMin: 200 17:54:34 -5738.296538 0.0841 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5738.295401 Iterations: 18 Function evaluations: 36 Formation Energy: 4.752193703935518 Migration Energy: 1.3636502812114486 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.4505031316543864, 4.760898158628606] [6, 0.3023697330968389, 4.754414813201038] [7, 1.3636502812114486, 4.752193703935518] [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: [1.4505031316543864, 0.3023697330968389] Fitting Results: (array([ -1.27473658, 340.65496441]), 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: [0.3023697330968389, 1.3636502812114486] Fitting Results: (array([ 3.16866287, -619.11931692]), 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: [1.4505031316543864, 0.3023697330968389, 1.3636502812114486] Fitting Results: (array([ 0.7172286 , 62.06704948]), array([0.76579929]), 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: [4.760898158628606, 4.754414813201038] Fitting Results: (array([4.74550912, 1.92362996]), 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: [4.754414813201038, 4.752193703935518] Fitting Results: (array([4.74841607, 1.29572869]), 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: [4.760898158628606, 4.754414813201038, 4.752193703935518] Fitting Results: (array([4.7468123 , 1.74137283]), array([3.27762657e-07]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [3.1686628669811787, 2.451434266382417] Vacancy Formation Energy: [4.748416069279201, 0.0016037715650076834] 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" 3.1686628669811787 "source-unit" "eV" "source-std-uncert-value" 2.451434266382417 } "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" 2.653443209826946 "source-unit" "angstrom" } "host-b" { "source-value" 2.653443209826946 "source-unit" "angstrom" } "host-c" { "source-value" 2.653443209826946 "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" 4.748416069279201 "source-unit" "eV" "source-std-uncert-value" 0.0016037715650076834 } "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" 2.653443209826946 "source-unit" "angstrom" } "host-b" { "source-value" 2.653443209826946 "source-unit" "angstrom" } "host-c" { "source-value" 2.653443209826946 "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" -16.772003634861203 "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" 2.653443209826946 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.653443209826946 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.653443209826946 "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" ] } } ]