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: Tl LennardJones612_UniversalShifted__MO_959249795837_002 hcp [2.8066107804, 4.82729305561] 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 20:58:09 -1165.863622 13.3780 MDMin: 1 20:58:09 -1168.774003 6.8965 MDMin: 2 20:58:10 -1169.558273 8.2233 MDMin: 3 20:58:10 -1169.965324 10.4451 MDMin: 4 20:58:10 -1169.428843 12.4866 MDMin: 5 20:58:10 -1168.113662 10.2870 MDMin: 6 20:58:10 -1168.285856 9.1887 MDMin: 7 20:58:10 -1170.359873 7.5132 MDMin: 8 20:58:10 -1170.121543 9.2754 MDMin: 9 20:58:10 -1170.314376 7.9211 MDMin: 10 20:58:10 -1170.646046 5.9192 MDMin: 11 20:58:11 -1170.873575 4.4852 MDMin: 12 20:58:11 -1170.951640 4.0160 MDMin: 13 20:58:11 -1170.938228 4.2652 MDMin: 14 20:58:11 -1170.894814 4.8562 MDMin: 15 20:58:11 -1170.831180 5.3244 MDMin: 16 20:58:11 -1170.770679 5.6138 MDMin: 17 20:58:11 -1170.751266 5.7512 MDMin: 18 20:58:11 -1170.856791 4.8682 MDMin: 19 20:58:12 -1170.966032 3.7856 MDMin: 20 20:58:12 -1171.037122 2.9673 MDMin: 21 20:58:12 -1171.078618 2.3337 MDMin: 22 20:58:12 -1171.103503 1.8609 MDMin: 23 20:58:12 -1171.113468 1.6226 MDMin: 24 20:58:12 -1171.110098 1.7413 MDMin: 25 20:58:12 -1171.097390 2.0411 MDMin: 26 20:58:12 -1171.084233 2.3295 MDMin: 27 20:58:13 -1171.081569 2.3612 MDMin: 28 20:58:13 -1171.092676 2.1403 MDMin: 29 20:58:13 -1171.107212 1.7853 MDMin: 30 20:58:13 -1171.113128 1.6275 MDMin: 31 20:58:13 -1171.105512 1.8093 MDMin: 32 20:58:13 -1171.085665 2.2529 MDMin: 33 20:58:13 -1171.062982 2.6533 MDMin: 34 20:58:13 -1171.054092 2.7984 MDMin: 35 20:58:13 -1171.064501 2.5969 MDMin: 36 20:58:14 -1171.082264 2.2630 MDMin: 37 20:58:14 -1171.088863 2.1121 MDMin: 38 20:58:14 -1171.075287 2.3839 MDMin: 39 20:58:14 -1171.040219 2.9650 MDMin: 40 20:58:14 -1170.996869 3.5714 MDMin: 41 20:58:14 -1170.969894 3.8688 MDMin: 42 20:58:14 -1170.976264 3.7826 MDMin: 43 20:58:14 -1171.000233 3.4621 MDMin: 44 20:58:15 -1171.010383 3.3400 MDMin: 45 20:58:15 -1170.981101 3.7147 MDMin: 46 20:58:15 -1170.905006 4.5675 MDMin: 47 20:58:15 -1170.798544 5.4996 MDMin: 48 20:58:15 -1170.717439 6.1086 MDMin: 49 20:58:15 -1170.712548 6.0283 MDMin: 50 20:58:15 -1170.783222 5.4519 MDMin: 51 20:58:16 -1170.845435 4.9385 MDMin: 52 20:58:16 -1170.821027 5.2221 MDMin: 53 20:58:16 -1170.676980 6.3613 MDMin: 54 20:58:16 -1170.455089 7.8038 MDMin: 55 20:58:16 -1170.293473 8.4804 MDMin: 56 20:58:17 -1170.385795 7.7393 MDMin: 57 20:58:17 -1170.701069 5.6501 MDMin: 58 20:58:17 -1170.912278 4.1231 MDMin: 59 20:58:17 -1170.845748 5.0012 MDMin: 60 20:58:17 -1170.484957 7.7144 MDMin: 61 20:58:17 -1169.959146 10.3385 MDMin: 62 20:58:17 -1169.725179 10.8797 MDMin: 63 20:58:17 -1170.268298 7.5278 MDMin: 64 20:58:18 -1170.803348 4.4481 MDMin: 65 20:58:18 -1171.026958 2.8555 MDMin: 66 20:58:18 -1170.914904 4.4298 MDMin: 67 20:58:18 -1170.437666 8.0103 MDMin: 68 20:58:18 -1169.857520 10.9040 MDMin: 69 20:58:18 -1169.774992 10.3814 MDMin: 70 20:58:19 -1170.449743 6.5017 MDMin: 71 20:58:19 -1170.903298 3.8401 MDMin: 72 20:58:19 -1171.064833 2.4114 MDMin: 73 20:58:19 -1171.003902 3.5513 MDMin: 74 20:58:19 -1170.745279 6.0142 MDMin: 75 20:58:19 -1170.504379 7.5337 MDMin: 76 20:58:20 -1170.613702 6.5862 MDMin: 77 20:58:20 -1170.888314 4.4427 MDMin: 78 20:58:20 -1171.036898 2.9874 MDMin: 79 20:58:20 -1171.101062 2.1132 MDMin: 80 20:58:20 -1171.070209 2.7041 MDMin: 81 20:58:20 -1170.960972 4.1233 MDMin: 82 20:58:21 -1170.865924 5.0228 MDMin: 83 20:58:21 -1170.915316 4.4718 MDMin: 84 20:58:21 -1171.024986 3.2212 MDMin: 85 20:58:21 -1171.085815 2.3418 MDMin: 86 20:58:21 -1171.109727 1.8584 MDMin: 87 20:58:21 -1171.092173 2.2371 MDMin: 88 20:58:21 -1171.045311 3.0049 MDMin: 89 20:58:22 -1171.012193 3.4364 MDMin: 90 20:58:22 -1171.035298 3.0868 MDMin: 91 20:58:22 -1171.082546 2.3070 MDMin: 92 20:58:22 -1171.109100 1.7164 MDMin: 93 20:58:22 -1171.113931 1.5769 MDMin: 94 20:58:22 -1171.098502 1.9293 MDMin: 95 20:58:22 -1171.073018 2.4250 MDMin: 96 20:58:23 -1171.061899 2.5915 MDMin: 97 20:58:23 -1171.079256 2.2487 MDMin: 98 20:58:23 -1171.102590 1.6998 MDMin: 99 20:58:23 -1171.115573 1.2982 MDMin: 100 20:58:23 -1171.113268 1.3303 MDMin: 101 20:58:23 -1171.098128 1.7342 MDMin: 102 20:58:23 -1171.079944 2.1193 MDMin: 103 20:58:23 -1171.076628 2.1613 MDMin: 104 20:58:24 -1171.092206 1.7778 MDMin: 105 20:58:24 -1171.105984 1.3653 MDMin: 106 20:58:24 -1171.112187 1.0993 MDMin: 107 20:58:24 -1171.108120 1.2129 MDMin: 108 20:58:24 -1171.095958 1.5566 MDMin: 109 20:58:24 -1171.083970 1.8403 MDMin: 110 20:58:24 -1171.083659 1.8138 MDMin: 111 20:58:24 -1171.095068 1.4771 MDMin: 112 20:58:25 -1171.103985 1.1344 MDMin: 113 20:58:25 -1171.106471 0.9895 MDMin: 114 20:58:25 -1171.101600 1.1372 MDMin: 115 20:58:25 -1171.091577 1.4429 MDMin: 116 20:58:25 -1171.083535 1.6378 MDMin: 117 20:58:25 -1171.084912 1.5694 MDMin: 118 20:58:25 -1171.093590 1.2585 MDMin: 119 20:58:26 -1171.099692 0.9791 MDMin: 120 20:58:26 -1171.100014 0.9086 MDMin: 121 20:58:26 -1171.094473 1.1039 MDMin: 122 20:58:26 -1171.085529 1.3794 MDMin: 123 20:58:26 -1171.079815 1.5227 MDMin: 124 20:58:26 -1171.082335 1.4099 MDMin: 125 20:58:26 -1171.089683 1.1173 MDMin: 126 20:58:27 -1171.094217 0.8659 MDMin: 127 20:58:27 -1171.093195 0.8670 MDMin: 128 20:58:27 -1171.086948 1.0948 MDMin: 129 20:58:27 -1171.078346 1.3687 MDMin: 130 20:58:27 -1171.074023 1.4691 MDMin: 131 20:58:27 -1171.077614 1.3231 MDMin: 132 20:58:27 -1171.084309 1.0296 MDMin: 133 20:58:27 -1171.087959 0.8101 MDMin: 134 20:58:28 -1171.086273 0.8420 MDMin: 135 20:58:28 -1171.079725 1.0954 MDMin: 136 20:58:28 -1171.071472 1.3562 MDMin: 137 20:58:28 -1171.068091 1.4344 MDMin: 138 20:58:28 -1171.072274 1.2609 MDMin: 139 20:58:28 -1171.078255 0.9894 MDMin: 140 20:58:28 -1171.081342 0.7858 MDMin: 141 20:58:28 -1171.079612 0.8299 MDMin: 142 20:58:28 -1171.073565 1.0637 MDMin: 143 20:58:29 -1171.066209 1.3066 MDMin: 144 20:58:29 -1171.063344 1.3691 MDMin: 145 20:58:29 -1171.067187 1.2051 MDMin: 146 20:58:29 -1171.072538 0.9433 MDMin: 147 20:58:29 -1171.075226 0.7597 MDMin: 148 20:58:29 -1171.073591 0.7970 MDMin: 149 20:58:29 -1171.068125 1.0202 MDMin: 150 20:58:29 -1171.061568 1.2414 MDMin: 151 20:58:30 -1171.059070 1.2999 MDMin: 152 20:58:30 -1171.062490 1.1401 MDMin: 153 20:58:30 -1171.067182 0.8995 MDMin: 154 20:58:30 -1171.069777 0.7068 MDMin: 155 20:58:30 -1171.068564 0.7298 MDMin: 156 20:58:30 -1171.063848 0.9311 MDMin: 157 20:58:30 -1171.057761 1.1564 MDMin: 158 20:58:30 -1171.054839 1.2326 MDMin: 159 20:58:31 -1171.057342 1.1066 MDMin: 160 20:58:31 -1171.061691 0.8708 MDMin: 161 20:58:31 -1171.064108 0.6898 MDMin: 162 20:58:31 -1171.063097 0.6987 MDMin: 163 20:58:31 -1171.058928 0.8862 MDMin: 164 20:58:32 -1171.053454 1.0943 MDMin: 165 20:58:32 -1171.050706 1.1732 MDMin: 166 20:58:32 -1171.052759 1.0570 MDMin: 167 20:58:32 -1171.056663 0.8379 MDMin: 168 20:58:32 -1171.058842 0.6607 MDMin: 169 20:58:32 -1171.058055 0.6627 MDMin: 170 20:58:32 -1171.054501 0.8242 MDMin: 171 20:58:33 -1171.049732 1.0193 MDMin: 172 20:58:33 -1171.047122 1.0963 MDMin: 173 20:58:33 -1171.048641 1.0007 MDMin: 174 20:58:33 -1171.052053 0.7914 MDMin: 175 20:58:33 -1171.053934 0.6297 MDMin: 176 20:58:33 -1171.053300 0.6191 MDMin: 177 20:58:33 -1171.050301 0.7637 MDMin: 178 20:58:34 -1171.046195 0.9384 MDMin: 179 20:58:34 -1171.043795 1.0170 MDMin: 180 20:58:34 -1171.044839 0.9346 MDMin: 181 20:58:34 -1171.047729 0.7444 MDMin: 182 20:58:34 -1171.049320 0.5897 MDMin: 183 20:58:34 -1171.048796 0.5772 MDMin: 184 20:58:34 -1171.046249 0.7008 MDMin: 185 20:58:34 -1171.042711 0.8634 MDMin: 186 20:58:35 -1171.040503 0.9378 MDMin: 187 20:58:35 -1171.041181 0.8717 MDMin: 188 20:58:35 -1171.043540 0.6971 MDMin: 189 20:58:35 -1171.044870 0.5573 MDMin: 190 20:58:35 -1171.044467 0.5328 MDMin: 191 20:58:35 -1171.042372 0.6396 MDMin: 192 20:58:35 -1171.039375 0.7830 MDMin: 193 20:58:36 -1171.037341 0.8596 MDMin: 194 20:58:36 -1171.037636 0.8074 MDMin: 195 20:58:36 -1171.039456 0.6584 MDMin: 196 20:58:36 -1171.040583 0.5240 MDMin: 197 20:58:36 -1171.040325 0.4919 MDMin: 198 20:58:36 -1171.038636 0.5746 MDMin: 199 20:58:37 -1171.036107 0.7062 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1170.984698 Iterations: 17 Function evaluations: 34 Formation Energy: 4.66345806728 Migration Energy: 2.70560516189 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 20:58:39 -2027.136180 13.4088 MDMin: 1 20:58:39 -2030.039715 6.9566 MDMin: 2 20:58:39 -2030.800347 8.3330 MDMin: 3 20:58:40 -2031.196568 10.7396 MDMin: 4 20:58:40 -2030.649424 12.3078 MDMin: 5 20:58:40 -2029.235110 8.5600 MDMin: 6 20:58:40 -2029.118698 9.3541 MDMin: 7 20:58:40 -2031.671608 11.0146 MDMin: 8 20:58:41 -2031.174367 10.6202 MDMin: 9 20:58:41 -2030.655927 12.5823 MDMin: 10 20:58:41 -2030.931843 10.4436 MDMin: 11 20:58:41 -2031.520266 7.4303 MDMin: 12 20:58:42 -2031.964292 5.1359 MDMin: 13 20:58:42 -2032.181423 3.7844 MDMin: 14 20:58:42 -2032.264984 3.0466 MDMin: 15 20:58:42 -2032.270020 3.1712 MDMin: 16 20:58:42 -2032.236979 3.6642 MDMin: 17 20:58:43 -2032.189479 4.2124 MDMin: 18 20:58:43 -2032.161897 4.4937 MDMin: 19 20:58:43 -2032.182562 4.2105 MDMin: 20 20:58:43 -2032.245998 3.4410 MDMin: 21 20:58:44 -2032.289712 2.8025 MDMin: 22 20:58:44 -2032.318899 2.3010 MDMin: 23 20:58:44 -2032.337575 1.8915 MDMin: 24 20:58:44 -2032.342870 1.7672 MDMin: 25 20:58:44 -2032.333751 1.9805 MDMin: 26 20:58:45 -2032.313914 2.4043 MDMin: 27 20:58:45 -2032.293480 2.7482 MDMin: 28 20:58:45 -2032.287598 2.8406 MDMin: 29 20:58:45 -2032.300233 2.5922 MDMin: 30 20:58:45 -2032.320745 2.1907 MDMin: 31 20:58:46 -2032.332129 1.9160 MDMin: 32 20:58:46 -2032.326766 2.0373 MDMin: 33 20:58:46 -2032.303149 2.5005 MDMin: 34 20:58:46 -2032.268768 3.0737 MDMin: 35 20:58:46 -2032.241692 3.4285 MDMin: 36 20:58:47 -2032.241263 3.4225 MDMin: 37 20:58:47 -2032.263971 3.0661 MDMin: 38 20:58:47 -2032.288812 2.6672 MDMin: 39 20:58:47 -2032.292830 2.5878 MDMin: 40 20:58:48 -2032.266460 3.0272 MDMin: 41 20:58:48 -2032.207363 3.8142 MDMin: 42 20:58:48 -2032.134185 4.6257 MDMin: 43 20:58:48 -2032.081701 5.0686 MDMin: 44 20:58:49 -2032.084255 5.0142 MDMin: 45 20:58:49 -2032.128446 4.5402 MDMin: 46 20:58:49 -2032.167947 4.1474 MDMin: 47 20:58:49 -2032.150858 4.3479 MDMin: 48 20:58:50 -2032.051933 5.3311 MDMin: 49 20:58:50 -2031.867016 6.7321 MDMin: 50 20:58:50 -2031.662496 8.0057 MDMin: 51 20:58:50 -2031.557119 8.3388 MDMin: 52 20:58:51 -2031.684345 7.4155 MDMin: 53 20:58:51 -2031.958442 5.5328 MDMin: 54 20:58:51 -2032.117387 4.3840 MDMin: 55 20:58:51 -2032.029192 5.3847 MDMin: 56 20:58:51 -2031.653334 8.1316 MDMin: 57 20:58:52 -2031.044203 11.1002 MDMin: 58 20:58:52 -2030.552502 12.7045 MDMin: 59 20:58:52 -2030.791362 10.5083 MDMin: 60 20:58:52 -2031.613022 6.4055 MDMin: 61 20:58:52 -2032.100140 3.8802 MDMin: 62 20:58:53 -2032.208647 3.3389 MDMin: 63 20:58:53 -2031.995802 5.6813 MDMin: 64 20:58:53 -2031.450670 9.2881 MDMin: 65 20:58:53 -2030.858475 11.7071 MDMin: 66 20:58:54 -2030.824028 11.0382 MDMin: 67 20:58:54 -2031.555086 6.9703 MDMin: 68 20:58:54 -2032.066897 4.1184 MDMin: 69 20:58:54 -2032.261770 2.7472 MDMin: 70 20:58:54 -2032.176853 4.0840 MDMin: 71 20:58:55 -2031.800567 7.2132 MDMin: 72 20:58:55 -2031.333078 9.8234 MDMin: 73 20:58:55 -2031.225743 9.7176 MDMin: 74 20:58:55 -2031.736688 6.5609 MDMin: 75 20:58:55 -2032.108986 4.2184 MDMin: 76 20:58:56 -2032.265566 2.8296 MDMin: 77 20:58:56 -2032.268727 3.0372 MDMin: 78 20:58:56 -2032.145083 4.5490 MDMin: 79 20:58:56 -2031.964598 6.0846 MDMin: 80 20:58:57 -2031.915166 6.3455 MDMin: 81 20:58:57 -2032.096677 4.7661 MDMin: 82 20:58:57 -2032.231226 3.4305 MDMin: 83 20:58:57 -2032.300785 2.5503 MDMin: 84 20:58:57 -2032.304334 2.5241 MDMin: 85 20:58:58 -2032.249406 3.3783 MDMin: 86 20:58:58 -2032.167198 4.3351 MDMin: 87 20:58:58 -2032.135050 4.6105 MDMin: 88 20:58:58 -2032.201942 3.8522 MDMin: 89 20:58:59 -2032.273719 2.9281 MDMin: 90 20:58:59 -2032.315511 2.2258 MDMin: 91 20:58:59 -2032.322455 2.1016 MDMin: 92 20:58:59 -2032.295995 2.5940 MDMin: 93 20:59:00 -2032.250093 3.2891 MDMin: 94 20:59:00 -2032.224135 3.6052 MDMin: 95 20:59:00 -2032.248813 3.2468 MDMin: 96 20:59:00 -2032.294659 2.5161 MDMin: 97 20:59:01 -2032.322587 1.9648 MDMin: 98 20:59:01 -2032.329129 1.7908 MDMin: 99 20:59:01 -2032.313365 2.1407 MDMin: 100 20:59:01 -2032.282755 2.6937 MDMin: 101 20:59:02 -2032.261304 3.0139 MDMin: 102 20:59:02 -2032.271439 2.8288 MDMin: 103 20:59:02 -2032.304145 2.2282 MDMin: 104 20:59:02 -2032.324633 1.7468 MDMin: 105 20:59:02 -2032.331537 1.5456 MDMin: 106 20:59:03 -2032.322973 1.7506 MDMin: 107 20:59:03 -2032.303895 2.1724 MDMin: 108 20:59:03 -2032.287957 2.4612 MDMin: 109 20:59:03 -2032.290549 2.3900 MDMin: 110 20:59:04 -2032.310308 1.9521 MDMin: 111 20:59:04 -2032.325110 1.5548 MDMin: 112 20:59:04 -2032.331407 1.3263 MDMin: 113 20:59:04 -2032.327015 1.4439 MDMin: 114 20:59:05 -2032.314321 1.7708 MDMin: 115 20:59:05 -2032.301330 2.0578 MDMin: 116 20:59:05 -2032.299258 2.0773 MDMin: 117 20:59:05 -2032.310333 1.7952 MDMin: 118 20:59:05 -2032.322287 1.4308 MDMin: 119 20:59:06 -2032.329072 1.1693 MDMin: 120 20:59:06 -2032.327578 1.1869 MDMin: 121 20:59:06 -2032.318800 1.4584 MDMin: 122 20:59:06 -2032.307364 1.7528 MDMin: 123 20:59:07 -2032.302124 1.8619 MDMin: 124 20:59:07 -2032.307831 1.6877 MDMin: 125 20:59:07 -2032.318045 1.3591 MDMin: 126 20:59:07 -2032.324398 1.0885 MDMin: 127 20:59:07 -2032.324881 1.0342 MDMin: 128 20:59:08 -2032.319626 1.2058 MDMin: 129 20:59:08 -2032.310996 1.4707 MDMin: 130 20:59:08 -2032.304814 1.6236 MDMin: 131 20:59:08 -2032.306218 1.5589 MDMin: 132 20:59:09 -2032.313628 1.2912 MDMin: 133 20:59:09 -2032.319197 1.0455 MDMin: 134 20:59:09 -2032.320871 0.9261 MDMin: 135 20:59:09 -2032.317948 1.0241 MDMin: 136 20:59:10 -2032.311570 1.2417 MDMin: 137 20:59:10 -2032.305376 1.4260 MDMin: 138 20:59:10 -2032.304028 1.4390 MDMin: 139 20:59:10 -2032.308325 1.2679 MDMin: 140 20:59:11 -2032.313591 1.0236 MDMin: 141 20:59:11 -2032.316340 0.8551 MDMin: 142 20:59:11 -2032.315113 0.8726 MDMin: 143 20:59:11 -2032.310320 1.0605 MDMin: 144 20:59:11 -2032.304152 1.2670 MDMin: 145 20:59:12 -2032.300808 1.3570 MDMin: 146 20:59:12 -2032.302756 1.2584 MDMin: 147 20:59:12 -2032.307790 1.0288 MDMin: 148 20:59:12 -2032.310978 0.8327 MDMin: 149 20:59:12 -2032.311072 0.7867 MDMin: 150 20:59:13 -2032.307964 0.9069 MDMin: 151 20:59:13 -2032.302796 1.1069 MDMin: 152 20:59:13 -2032.298576 1.2389 MDMin: 153 20:59:13 -2032.298348 1.2208 MDMin: 154 20:59:14 -2032.301832 1.0477 MDMin: 155 20:59:14 -2032.305157 0.8559 MDMin: 156 20:59:14 -2032.306457 0.7370 MDMin: 157 20:59:14 -2032.304982 0.7824 MDMin: 158 20:59:14 -2032.301146 0.9418 MDMin: 159 20:59:15 -2032.296728 1.1076 MDMin: 160 20:59:15 -2032.294605 1.1618 MDMin: 161 20:59:15 -2032.296134 1.0715 MDMin: 162 20:59:15 -2032.299525 0.8772 MDMin: 163 20:59:15 -2032.301649 0.7189 MDMin: 164 20:59:16 -2032.301376 0.6881 MDMin: 165 20:59:16 -2032.298701 0.8082 MDMin: 166 20:59:16 -2032.294560 0.9807 MDMin: 167 20:59:16 -2032.291309 1.0952 MDMin: 168 20:59:16 -2032.291184 1.0696 MDMin: 169 20:59:17 -2032.293828 0.9186 MDMin: 170 20:59:17 -2032.296221 0.7492 MDMin: 171 20:59:17 -2032.297070 0.6535 MDMin: 172 20:59:17 -2032.295817 0.6895 MDMin: 173 20:59:18 -2032.292780 0.8319 MDMin: 174 20:59:18 -2032.289291 0.9728 MDMin: 175 20:59:18 -2032.287536 1.0251 MDMin: 176 20:59:18 -2032.288560 0.9456 MDMin: 177 20:59:18 -2032.291057 0.7815 MDMin: 178 20:59:19 -2032.292620 0.6387 MDMin: 179 20:59:19 -2032.292406 0.6099 MDMin: 180 20:59:19 -2032.290349 0.7043 MDMin: 181 20:59:19 -2032.287118 0.8572 MDMin: 182 20:59:20 -2032.284439 0.9589 MDMin: 183 20:59:20 -2032.284065 0.9486 MDMin: 184 20:59:20 -2032.285883 0.8214 MDMin: 185 20:59:20 -2032.287683 0.6771 MDMin: 186 20:59:20 -2032.288423 0.5779 MDMin: 187 20:59:21 -2032.287587 0.5970 MDMin: 188 20:59:21 -2032.285350 0.7074 MDMin: 189 20:59:21 -2032.282606 0.8353 MDMin: 190 20:59:21 -2032.280946 0.8908 MDMin: 191 20:59:21 -2032.281326 0.8412 MDMin: 192 20:59:22 -2032.283019 0.7054 MDMin: 193 20:59:22 -2032.284209 0.5826 MDMin: 194 20:59:22 -2032.284212 0.5338 MDMin: 195 20:59:22 -2032.282880 0.5949 MDMin: 196 20:59:23 -2032.280594 0.7116 MDMin: 197 20:59:23 -2032.278424 0.8094 MDMin: 198 20:59:23 -2032.277654 0.8200 MDMin: 199 20:59:23 -2032.278529 0.7376 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2032.237858 Iterations: 16 Function evaluations: 32 Formation Energy: 4.66099334403 Migration Energy: 2.74159503275 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 20:59:26 -3229.145570 13.4252 MDMin: 1 20:59:27 -3232.045645 6.9907 MDMin: 2 20:59:27 -3232.800454 8.4121 MDMin: 3 20:59:27 -3233.192729 10.8305 MDMin: 4 20:59:28 -3232.623465 12.4646 MDMin: 5 20:59:28 -3231.139847 8.5775 MDMin: 6 20:59:28 -3231.064971 9.9345 MDMin: 7 20:59:29 -3233.679169 11.0663 MDMin: 8 20:59:29 -3233.243664 10.2501 MDMin: 9 20:59:29 -3232.911129 11.4148 MDMin: 10 20:59:30 -3233.264383 9.0557 MDMin: 11 20:59:30 -3233.707650 6.7384 MDMin: 12 20:59:31 -3234.014455 4.9641 MDMin: 13 20:59:31 -3234.175597 3.8313 MDMin: 14 20:59:31 -3234.228350 3.4103 MDMin: 15 20:59:31 -3234.212910 3.7372 MDMin: 16 20:59:32 -3234.160746 4.3805 MDMin: 17 20:59:32 -3234.096028 5.0051 MDMin: 18 20:59:32 -3234.064926 5.2797 MDMin: 19 20:59:33 -3234.104404 4.8347 MDMin: 20 20:59:33 -3234.188732 3.9614 MDMin: 21 20:59:33 -3234.247636 3.2344 MDMin: 22 20:59:34 -3234.287161 2.6638 MDMin: 23 20:59:34 -3234.312391 2.2019 MDMin: 24 20:59:34 -3234.326509 1.9057 MDMin: 25 20:59:35 -3234.325338 1.9327 MDMin: 26 20:59:35 -3234.310411 2.2753 MDMin: 27 20:59:35 -3234.287376 2.6930 MDMin: 28 20:59:36 -3234.270259 2.9794 MDMin: 29 20:59:36 -3234.270777 2.9401 MDMin: 30 20:59:36 -3234.289352 2.6266 MDMin: 31 20:59:37 -3234.310241 2.2059 MDMin: 32 20:59:37 -3234.319145 2.0117 MDMin: 33 20:59:37 -3234.309646 2.2072 MDMin: 34 20:59:38 -3234.282170 2.7304 MDMin: 35 20:59:38 -3234.245100 3.2858 MDMin: 36 20:59:38 -3234.219701 3.6269 MDMin: 37 20:59:39 -3234.221406 3.5649 MDMin: 38 20:59:39 -3234.248178 3.1913 MDMin: 39 20:59:39 -3234.274968 2.7613 MDMin: 40 20:59:40 -3234.280666 2.6728 MDMin: 41 20:59:40 -3234.253961 3.0967 MDMin: 42 20:59:40 -3234.193749 3.9123 MDMin: 43 20:59:41 -3234.114401 4.7425 MDMin: 44 20:59:41 -3234.056440 5.2706 MDMin: 45 20:59:42 -3234.051747 5.2293 MDMin: 46 20:59:42 -3234.102558 4.7423 MDMin: 47 20:59:43 -3234.155207 4.1992 MDMin: 48 20:59:43 -3234.157002 4.2234 MDMin: 49 20:59:44 -3234.072535 5.0799 MDMin: 50 20:59:44 -3233.892949 6.5693 MDMin: 51 20:59:45 -3233.653434 8.0252 MDMin: 52 20:59:45 -3233.486418 8.8289 MDMin: 53 20:59:45 -3233.539187 8.1774 MDMin: 54 20:59:46 -3233.843266 6.2254 MDMin: 55 20:59:46 -3234.094982 4.4400 MDMin: 56 20:59:47 -3234.092030 4.7263 MDMin: 57 20:59:47 -3233.779822 7.2630 MDMin: 58 20:59:47 -3233.124232 10.9569 MDMin: 59 20:59:48 -3232.275756 13.9536 MDMin: 60 20:59:48 -3231.807999 14.5749 MDMin: 61 20:59:49 -3232.684299 9.6229 MDMin: 62 20:59:49 -3233.720775 5.1246 MDMin: 63 20:59:50 -3234.165710 3.1003 MDMin: 64 20:59:51 -3234.144721 4.0073 MDMin: 65 20:59:52 -3233.730884 7.4741 MDMin: 66 20:59:52 -3233.045862 11.1893 MDMin: 67 20:59:52 -3232.524883 12.6332 MDMin: 68 20:59:53 -3232.938219 9.8478 MDMin: 69 20:59:54 -3233.740318 5.8433 MDMin: 70 20:59:54 -3234.150281 3.4733 MDMin: 71 20:59:55 -3234.258218 2.8713 MDMin: 72 20:59:55 -3234.112463 4.7498 MDMin: 73 20:59:56 -3233.711059 7.7719 MDMin: 74 20:59:56 -3233.340533 9.6895 MDMin: 75 20:59:57 -3233.432690 8.6126 MDMin: 76 20:59:57 -3233.882589 5.7958 MDMin: 77 20:59:58 -3234.162859 3.8824 MDMin: 78 20:59:58 -3234.281801 2.6832 MDMin: 79 20:59:59 -3234.269669 3.0617 MDMin: 80 21:00:00 -3234.147483 4.5459 MDMin: 81 21:00:00 -3233.987727 5.9232 MDMin: 82 21:00:00 -3233.957179 6.0603 MDMin: 83 21:00:01 -3234.127023 4.5256 MDMin: 84 21:00:02 -3234.242304 3.3212 MDMin: 85 21:00:02 -3234.303154 2.5155 MDMin: 86 21:00:03 -3234.305596 2.4982 MDMin: 87 21:00:04 -3234.255314 3.2969 MDMin: 88 21:00:04 -3234.178923 4.2142 MDMin: 89 21:00:05 -3234.143950 4.5323 MDMin: 90 21:00:06 -3234.198534 3.9006 MDMin: 91 21:00:06 -3234.267786 3.0101 MDMin: 92 21:00:06 -3234.309813 2.3201 MDMin: 93 21:00:07 -3234.322085 2.0889 MDMin: 94 21:00:07 -3234.302848 2.4573 MDMin: 95 21:00:08 -3234.261262 3.1251 MDMin: 96 21:00:08 -3234.228076 3.5572 MDMin: 97 21:00:08 -3234.237199 3.4042 MDMin: 98 21:00:09 -3234.284544 2.6773 MDMin: 99 21:00:09 -3234.314731 2.1147 MDMin: 100 21:00:10 -3234.327213 1.8128 MDMin: 101 21:00:10 -3234.318065 2.0193 MDMin: 102 21:00:11 -3234.291845 2.5238 MDMin: 103 21:00:11 -3234.265442 2.9461 MDMin: 104 21:00:11 -3234.263277 2.9540 MDMin: 105 21:00:12 -3234.289780 2.4890 MDMin: 106 21:00:12 -3234.314136 1.9771 MDMin: 107 21:00:13 -3234.329078 1.5879 MDMin: 108 21:00:13 -3234.328010 1.5901 MDMin: 109 21:00:14 -3234.312322 1.9720 MDMin: 110 21:00:14 -3234.290610 2.4029 MDMin: 111 21:00:14 -3234.280259 2.5717 MDMin: 112 21:00:15 -3234.291747 2.3321 MDMin: 113 21:00:15 -3234.311970 1.8774 MDMin: 114 21:00:16 -3234.324917 1.5047 MDMin: 115 21:00:16 -3234.328498 1.3707 MDMin: 116 21:00:17 -3234.322043 1.5397 MDMin: 117 21:00:17 -3234.308599 1.8770 MDMin: 118 21:00:18 -3234.296912 2.1200 MDMin: 119 21:00:18 -3234.296839 2.0997 MDMin: 120 21:00:19 -3234.308790 1.7929 MDMin: 121 21:00:19 -3234.320095 1.4551 MDMin: 122 21:00:19 -3234.326285 1.2108 MDMin: 123 21:00:20 -3234.324708 1.2406 MDMin: 124 21:00:20 -3234.316406 1.4844 MDMin: 125 21:00:20 -3234.305696 1.7629 MDMin: 126 21:00:21 -3234.300526 1.8675 MDMin: 127 21:00:21 -3234.305400 1.7202 MDMin: 128 21:00:22 -3234.315464 1.3959 MDMin: 129 21:00:22 -3234.321846 1.1401 MDMin: 130 21:00:23 -3234.323025 1.0518 MDMin: 131 21:00:24 -3234.318772 1.1921 MDMin: 132 21:00:24 -3234.310947 1.4313 MDMin: 133 21:00:25 -3234.304352 1.6060 MDMin: 134 21:00:25 -3234.304106 1.5853 MDMin: 135 21:00:26 -3234.310176 1.3725 MDMin: 136 21:00:27 -3234.316199 1.1180 MDMin: 137 21:00:27 -3234.319323 0.9474 MDMin: 138 21:00:28 -3234.318095 0.9626 MDMin: 139 21:00:28 -3234.313026 1.1478 MDMin: 140 21:00:29 -3234.306500 1.3536 MDMin: 141 21:00:30 -3234.302876 1.4472 MDMin: 142 21:00:31 -3234.304858 1.3526 MDMin: 143 21:00:31 -3234.310391 1.1201 MDMin: 144 21:00:32 -3234.314099 0.9156 MDMin: 145 21:00:32 -3234.314784 0.8422 MDMin: 146 21:00:32 -3234.312163 0.9320 MDMin: 147 21:00:33 -3234.307195 1.1200 MDMin: 148 21:00:33 -3234.302566 1.2652 MDMin: 149 21:00:33 -3234.301475 1.2785 MDMin: 150 21:00:34 -3234.304429 1.1340 MDMin: 151 21:00:34 -3234.308221 0.9355 MDMin: 152 21:00:34 -3234.310419 0.7752 MDMin: 153 21:00:35 -3234.309809 0.7694 MDMin: 154 21:00:35 -3234.306548 0.9020 MDMin: 155 21:00:36 -3234.301907 1.0834 MDMin: 156 21:00:36 -3234.298607 1.1848 MDMin: 157 21:00:37 -3234.298893 1.1464 MDMin: 158 21:00:37 -3234.302090 0.9740 MDMin: 159 21:00:37 -3234.304695 0.8060 MDMin: 160 21:00:38 -3234.305623 0.7041 MDMin: 161 21:00:38 -3234.304321 0.7428 MDMin: 162 21:00:39 -3234.301141 0.8781 MDMin: 163 21:00:39 -3234.297457 1.0234 MDMin: 164 21:00:39 -3234.295476 1.0774 MDMin: 165 21:00:40 -3234.296376 1.0090 MDMin: 166 21:00:40 -3234.298987 0.8435 MDMin: 167 21:00:40 -3234.300773 0.7002 MDMin: 168 21:00:41 -3234.300844 0.6468 MDMin: 169 21:00:41 -3234.299035 0.7232 MDMin: 170 21:00:42 -3234.295878 0.8631 MDMin: 171 21:00:42 -3234.292885 0.9805 MDMin: 172 21:00:42 -3234.291884 0.9945 MDMin: 173 21:00:43 -3234.293261 0.8977 MDMin: 174 21:00:43 -3234.295370 0.7414 MDMin: 175 21:00:44 -3234.296601 0.6183 MDMin: 176 21:00:44 -3234.296145 0.6014 MDMin: 177 21:00:45 -3234.294036 0.7044 MDMin: 178 21:00:45 -3234.290941 0.8466 MDMin: 179 21:00:46 -3234.288467 0.9432 MDMin: 180 21:00:46 -3234.288117 0.9278 MDMin: 181 21:00:46 -3234.289760 0.8101 MDMin: 182 21:00:47 -3234.291370 0.6705 MDMin: 183 21:00:47 -3234.292082 0.5763 MDMin: 184 21:00:48 -3234.291366 0.5817 MDMin: 185 21:00:48 -3234.289331 0.6851 MDMin: 186 21:00:49 -3234.286677 0.8084 MDMin: 187 21:00:49 -3234.284803 0.8795 MDMin: 188 21:00:49 -3234.284769 0.8483 MDMin: 189 21:00:50 -3234.286192 0.7333 MDMin: 190 21:00:51 -3234.287425 0.6080 MDMin: 191 21:00:51 -3234.287738 0.5392 MDMin: 192 21:00:52 -3234.286822 0.5642 MDMin: 193 21:00:52 -3234.284849 0.6682 MDMin: 194 21:00:52 -3234.282582 0.7740 MDMin: 195 21:00:53 -3234.281224 0.8215 MDMin: 196 21:00:53 -3234.281453 0.7745 MDMin: 197 21:00:53 -3234.282706 0.6607 MDMin: 198 21:00:54 -3234.283617 0.5487 MDMin: 199 21:00:54 -3234.283624 0.5026 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3234.242330 Iterations: 17 Function evaluations: 34 Formation Energy: 4.659806448 Migration Energy: 2.75379341771 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 2.7056051618869787, 4.663458067280089] [6, 2.741595032751775, 4.660993344029293] [7, 2.7537934177125862, 4.659806448000381] [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: [2.7056051618869787, 2.741595032751775] Fitting Results: (array([ 2.79103167, -10.67831333]), 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: [2.741595032751775, 2.7537934177125862] Fitting Results: (array([ 2.77454028, -7.1161728 ]), 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: [2.7056051618869787, 2.741595032751775, 2.7537934177125862] Fitting Results: (array([ 2.78363862, -9.6443522 ]), array([1.05486976e-05]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.663458067280089, 4.660993344029293] Fitting Results: (array([4.65760774, 0.73129151]), 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: [4.660993344029293, 4.659806448000381] Fitting Results: (array([4.65778779, 0.69239963]), 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: [4.663458067280089, 4.660993344029293, 4.659806448000381] Fitting Results: (array([4.65768845, 0.7200026 ]), array([1.25746153e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [2.7745402771734935, 0.009098350543922945] Vacancy Formation Energy: [4.65778779018743, 9.978809570608008e-05] FIRE Uncertainty: 9.47976513999e-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" 2.7745402771734935 "source-unit" "eV" "source-std-uncert-value" 0.009098350543922945 } "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" [ "hcp" ] } "host-a" { "source-value" 2.8066107804 "source-unit" "angstrom" } "host-b" { "source-value" 2.8066107804 "source-unit" "angstrom" } "host-c" { "source-value" 4.82729305561 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Tl" ] } } { "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" 4.65778779018743 "source-unit" "eV" "source-std-uncert-value" 9.978809570608008e-05 } "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" [ "hcp" ] } "host-a" { "source-value" 2.8066107804 "source-unit" "angstrom" } "host-b" { "source-value" 2.8066107804 "source-unit" "angstrom" } "host-c" { "source-value" 4.82729305561 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Tl" ] } "reservoir-cohesive-potential-energy" { "source-value" -9.464688847663277 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8066107804 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8066107804 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.82729305561 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Tl" ] } } ]