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: O Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 sc [1.829226039350033] Cell Size Min: 6 Cell Size Max: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:31:59 -272.477830 14.4950 MDMin: 1 12:31:59 -315.899539 15.5963 MDMin: 2 12:31:59 -344.981202 47.4985 MDMin: 3 12:31:59 50.935178 622.0562 MDMin: 4 12:32:00 15202.673456 8907.5112 MDMin: 5 12:32:00 48592.811607 21403.7152 MDMin: 6 12:32:01 51839.596540 18934.2737 MDMin: 7 12:32:03 30764.640934 18327.5145 MDMin: 8 12:32:05 17468.659317 16493.3679 MDMin: 9 12:32:07 2228.777209 4940.2246 MDMin: 10 12:32:10 1529.359685 3295.0476 MDMin: 11 12:32:13 649.789714 948.8005 MDMin: 12 12:32:15 771.374410 3462.6894 MDMin: 13 12:32:20 729.980214 2896.5771 MDMin: 14 12:32:26 511.914110 2082.8996 MDMin: 15 12:32:29 198.122563 1056.3913 MDMin: 16 12:32:31 302.238180 1549.5291 MDMin: 17 12:32:32 490.448388 1974.0159 MDMin: 18 12:32:34 670.451373 2883.6254 MDMin: 19 12:32:36 469.932780 1058.7311 MDMin: 20 12:32:38 277.214753 748.4799 MDMin: 21 12:32:39 400.080261 1111.2286 MDMin: 22 12:32:41 194.431621 650.8885 MDMin: 23 12:32:44 125.833961 566.6390 MDMin: 24 12:32:45 391.358531 1967.4662 MDMin: 25 12:32:47 486.287214 1486.5883 MDMin: 26 12:32:48 35.647600 189.1143 MDMin: 27 12:32:50 163.366176 772.1521 MDMin: 28 12:32:51 250.957030 1371.5418 MDMin: 29 12:32:53 207.109242 1094.7848 MDMin: 30 12:32:54 155.475200 829.6397 MDMin: 31 12:32:55 15.317094 229.6092 MDMin: 32 12:32:57 360.423401 1569.4212 MDMin: 33 12:32:59 151.973485 811.2315 MDMin: 34 12:33:00 307.274141 1312.7696 MDMin: 35 12:33:01 197.473532 987.2658 MDMin: 36 12:33:03 45.767965 279.9130 MDMin: 37 12:33:04 314.130472 1356.4152 MDMin: 38 12:33:05 255.538852 1096.6392 MDMin: 39 12:33:07 90.453645 653.1882 MDMin: 40 12:33:08 101.023509 356.1214 MDMin: 41 12:33:10 87.593830 597.8094 MDMin: 42 12:33:11 29.951587 164.6210 MDMin: 43 12:33:12 27.693100 290.5395 MDMin: 44 12:33:14 89.194660 531.6243 MDMin: 45 12:33:16 63.524756 358.2492 MDMin: 46 12:33:17 13.910216 157.3787 MDMin: 47 12:33:18 60.732327 437.9092 MDMin: 48 12:33:19 25.984180 228.0477 MDMin: 49 12:33:20 57.389711 286.3803 MDMin: 50 12:33:21 70.492577 429.5501 MDMin: 51 12:33:22 399.647178 1860.5084 MDMin: 52 12:33:24 239.675824 1326.2269 MDMin: 53 12:33:26 59.611386 305.2695 MDMin: 54 12:33:27 166.611630 951.4899 MDMin: 55 12:33:29 49.176065 240.6015 MDMin: 56 12:33:30 176.930546 997.6244 MDMin: 57 12:33:31 52.022510 317.5487 MDMin: 58 12:33:33 9.657103 142.6237 MDMin: 59 12:33:34 137.933860 755.0760 MDMin: 60 12:33:36 65.646962 368.5313 MDMin: 61 12:33:38 193.605039 898.9079 MDMin: 62 12:33:39 472.619100 1455.7164 MDMin: 63 12:33:41 584.317636 2724.8550 MDMin: 64 12:33:42 15.810732 270.0708 MDMin: 65 12:33:43 144.008020 866.0905 MDMin: 66 12:33:44 170.940092 995.6431 MDMin: 67 12:33:45 150.216008 787.9660 MDMin: 68 12:33:47 199.397045 1058.9154 MDMin: 69 12:33:48 241.507415 843.2301 MDMin: 70 12:33:49 100.314060 529.0543 MDMin: 71 12:33:50 13.615945 124.0483 MDMin: 72 12:33:51 176.614843 916.4885 MDMin: 73 12:33:51 11.381716 149.1348 MDMin: 74 12:33:52 212.629381 1037.5576 MDMin: 75 12:33:53 163.627883 860.5660 MDMin: 76 12:33:54 167.534496 791.6504 MDMin: 77 12:33:55 39.860052 401.5704 MDMin: 78 12:33:56 31.887421 175.1523 MDMin: 79 12:33:57 56.719917 371.7760 MDMin: 80 12:33:58 21.885638 205.8308 MDMin: 81 12:33:59 53.943272 396.2908 MDMin: 82 12:34:00 -1.429337 124.6985 MDMin: 83 12:34:01 9.621548 108.1846 MDMin: 84 12:34:02 11.589078 163.0910 MDMin: 85 12:34:03 74.101948 460.0791 MDMin: 86 12:34:03 74.067190 339.2350 MDMin: 87 12:34:04 40.277551 258.3294 MDMin: 88 12:34:05 7.520048 166.3206 MDMin: 89 12:34:06 -1.644738 124.3848 MDMin: 90 12:34:07 -5.343264 61.4010 MDMin: 91 12:34:08 -1.973954 90.3393 MDMin: 92 12:34:09 1.529226 122.7189 MDMin: 93 12:34:10 23.702785 313.6149 MDMin: 94 12:34:11 -0.655447 127.3409 MDMin: 95 12:34:12 4.915103 201.7605 MDMin: 96 12:34:12 -8.276089 70.3354 MDMin: 97 12:34:13 -8.279386 71.8875 MDMin: 98 12:34:13 -8.287836 63.6166 MDMin: 99 12:34:14 67.694403 528.8401 MDMin: 100 12:34:15 236.499599 1172.8044 MDMin: 101 12:34:15 30.604618 265.7857 MDMin: 102 12:34:16 -8.283847 118.0670 MDMin: 103 12:34:17 -8.277448 79.8776 MDMin: 104 12:34:18 319.439686 1623.0886 MDMin: 105 12:34:19 74.248500 458.7048 MDMin: 106 12:34:20 82.080757 464.2817 MDMin: 107 12:34:21 4.920248 192.3831 MDMin: 108 12:34:22 1.696016 177.5221 MDMin: 109 12:34:23 9.502652 239.9535 MDMin: 110 12:34:24 101.026876 646.6146 MDMin: 111 12:34:24 -7.493791 163.2580 MDMin: 112 12:34:25 3.037004 98.9522 MDMin: 113 12:34:26 1.656016 98.0229 MDMin: 114 12:34:26 -4.422648 99.5349 MDMin: 115 12:34:27 -3.759529 92.7290 MDMin: 116 12:34:28 -8.283993 87.5468 MDMin: 117 12:34:29 8.611455 131.1448 MDMin: 118 12:34:29 -9.247376 39.7557 MDMin: 119 12:34:30 16.950409 246.2876 MDMin: 120 12:34:31 13.479376 183.4510 MDMin: 121 12:34:32 43.034927 319.1643 MDMin: 122 12:34:32 44.993401 334.1613 MDMin: 123 12:34:33 0.220351 130.6511 MDMin: 124 12:34:34 4.892076 142.2416 MDMin: 125 12:34:34 146.980338 731.6713 MDMin: 126 12:34:35 35.154486 346.7033 MDMin: 127 12:34:36 49.603530 340.3019 MDMin: 128 12:34:37 9.175817 127.7021 MDMin: 129 12:34:38 60.271763 367.4538 MDMin: 130 12:34:39 57.493249 506.4433 MDMin: 131 12:34:40 0.469765 154.8158 MDMin: 132 12:34:40 -10.977552 116.3897 MDMin: 133 12:34:41 3.587166 164.8863 MDMin: 134 12:34:42 -10.867585 155.9661 MDMin: 135 12:34:43 31.081833 273.7347 MDMin: 136 12:34:44 83.806477 601.8909 MDMin: 137 12:34:45 -2.144083 141.0791 MDMin: 138 12:34:45 74.221364 470.6212 MDMin: 139 12:34:46 17.841032 194.9091 MDMin: 140 12:34:47 -0.210891 130.5655 MDMin: 141 12:34:48 32.617497 185.8007 MDMin: 142 12:34:48 220.479150 1068.0455 MDMin: 143 12:34:49 21.810702 166.5352 MDMin: 144 12:34:50 9.177198 170.8686 MDMin: 145 12:34:52 262.322342 1383.7182 MDMin: 146 12:34:52 90.502125 576.8077 MDMin: 147 12:34:53 9.917927 139.3368 MDMin: 148 12:34:54 -13.825013 19.3312 MDMin: 149 12:34:54 -13.831559 48.2803 MDMin: 150 12:34:55 -11.552787 73.6235 MDMin: 151 12:34:55 -13.831340 67.0417 MDMin: 152 12:34:56 -13.833854 11.9992 MDMin: 153 12:34:56 238.167919 1235.5689 MDMin: 154 12:34:57 120.881501 693.9258 MDMin: 155 12:34:57 -4.738950 82.6218 MDMin: 156 12:34:58 474.413810 2038.4000 MDMin: 157 12:34:58 1.461338 100.1209 MDMin: 158 12:34:59 19.604542 247.1060 MDMin: 159 12:35:00 4.412152 120.3156 MDMin: 160 12:35:01 103.868620 487.0555 MDMin: 161 12:35:01 8.426663 155.9587 MDMin: 162 12:35:02 4.358081 96.6988 MDMin: 163 12:35:03 152.552160 807.5134 MDMin: 164 12:35:04 197.972727 846.7527 MDMin: 165 12:35:05 28.430235 208.0230 MDMin: 166 12:35:05 87.797150 490.1602 MDMin: 167 12:35:06 337.788145 1674.1927 MDMin: 168 12:35:07 48.043727 460.2472 MDMin: 169 12:35:07 89.416340 590.1067 MDMin: 170 12:35:08 -0.058971 101.1690 MDMin: 171 12:35:08 45.700183 340.4164 MDMin: 172 12:35:09 2.588461 194.7558 MDMin: 173 12:35:10 192.310977 1027.0832 MDMin: 174 12:35:10 -9.117675 53.9747 MDMin: 175 12:35:11 -11.022921 10.0545 MDMin: 176 12:35:11 -11.065895 36.7353 MDMin: 177 12:35:11 -11.010431 41.5813 MDMin: 178 12:35:12 -11.065532 27.4138 MDMin: 179 12:35:12 18.005023 164.4051 MDMin: 180 12:35:13 -11.029644 72.5039 MDMin: 181 12:35:14 -6.129396 72.3051 MDMin: 182 12:35:14 -11.054393 37.5874 MDMin: 183 12:35:14 24.918945 169.6925 MDMin: 184 12:35:15 145.688425 444.8667 MDMin: 185 12:35:16 21.770380 245.9698 MDMin: 186 12:35:16 4.479642 138.2439 MDMin: 187 12:35:17 1.669800 124.3355 MDMin: 188 12:35:18 -10.970853 57.8177 MDMin: 189 12:35:18 -11.030426 30.2871 MDMin: 190 12:35:18 -11.066670 24.2858 MDMin: 191 12:35:19 79.250863 566.3779 MDMin: 192 12:35:20 -11.062158 75.7714 MDMin: 193 12:35:20 176.084357 1030.1379 MDMin: 194 12:35:21 -7.923023 117.5283 MDMin: 195 12:35:21 26.717455 233.6870 MDMin: 196 12:35:22 -7.990876 183.8057 MDMin: 197 12:35:23 -11.059855 84.7593 MDMin: 198 12:35:23 -11.060110 114.1050 MDMin: 199 12:35:23 -6.807671 109.1393 MDMin: 200 12:35:24 -11.062881 27.9360 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 23.526664 Iterations: 20 Function evaluations: 40 Formation Energy: -255.60627329845173 Migration Energy: 466.5225511893263 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:35:26 -458.664223 15.4211 MDMin: 1 12:35:26 -499.601488 17.4748 MDMin: 2 12:35:26 -423.369258 34.3533 MDMin: 3 12:35:26 646.876271 1112.8139 MDMin: 4 12:35:26 32468.192675 17114.0024 MDMin: 5 12:35:27 63577.878425 23232.3496 MDMin: 6 12:35:28 47316.200712 22324.4019 MDMin: 7 12:35:30 59699.246901 16123.1881 MDMin: 8 12:35:31 24108.574457 9815.8699 MDMin: 9 12:35:33 11340.238495 11283.5918 MDMin: 10 12:35:35 2233.845903 4040.4233 MDMin: 11 12:35:37 1170.506669 2980.8675 MDMin: 12 12:35:38 781.820067 2364.8603 MDMin: 13 12:35:40 523.322683 2244.1051 MDMin: 14 12:35:42 503.732517 1499.5114 MDMin: 15 12:35:44 1068.296522 1464.9222 MDMin: 16 12:35:46 342.841633 1369.0327 MDMin: 17 12:35:47 759.366655 2872.9014 MDMin: 18 12:35:49 621.423006 2818.0959 MDMin: 19 12:35:51 1085.026530 4749.6567 MDMin: 20 12:35:53 445.029748 2106.0951 MDMin: 21 12:35:54 1119.556651 4849.8359 MDMin: 22 12:35:56 314.100297 1131.6718 MDMin: 23 12:35:58 649.341237 1538.6036 MDMin: 24 12:36:00 888.085274 3629.7288 MDMin: 25 12:36:01 603.004488 1806.3596 MDMin: 26 12:36:03 468.309525 1440.1065 MDMin: 27 12:36:04 674.506447 2887.6517 MDMin: 28 12:36:06 411.520511 1253.0103 MDMin: 29 12:36:07 444.229688 2045.3976 MDMin: 30 12:36:09 423.473139 1468.5111 MDMin: 31 12:36:11 190.555246 896.8899 MDMin: 32 12:36:13 244.046659 1286.5759 MDMin: 33 12:36:14 428.475975 1575.7476 MDMin: 34 12:36:16 134.048253 589.1807 MDMin: 35 12:36:17 116.141942 503.8356 MDMin: 36 12:36:19 135.500335 841.0248 MDMin: 37 12:36:20 476.553673 1838.1955 MDMin: 38 12:36:22 500.230468 2315.2746 MDMin: 39 12:36:24 30.985980 307.5738 MDMin: 40 12:36:25 185.513104 899.4833 MDMin: 41 12:36:27 356.577466 1343.0336 MDMin: 42 12:36:29 63.298011 596.8071 MDMin: 43 12:36:30 57.240309 448.3737 MDMin: 44 12:36:32 214.941103 1029.1734 MDMin: 45 12:36:34 348.920924 1811.0645 MDMin: 46 12:36:35 268.962400 1020.0911 MDMin: 47 12:36:37 228.433789 1190.9735 MDMin: 48 12:36:38 19.039338 213.6230 MDMin: 49 12:36:40 187.299931 608.8552 MDMin: 50 12:36:41 242.765600 1206.4669 MDMin: 51 12:36:43 378.155898 1643.9527 MDMin: 52 12:36:44 387.383536 1437.6186 MDMin: 53 12:36:45 8.009568 189.2955 MDMin: 54 12:36:47 44.020430 352.4303 MDMin: 55 12:36:48 290.173087 1397.7498 MDMin: 56 12:36:49 115.725745 723.0954 MDMin: 57 12:36:51 300.135279 1536.7834 MDMin: 58 12:36:52 62.722943 556.0147 MDMin: 59 12:36:54 238.163519 1196.9705 MDMin: 60 12:36:55 8.093616 267.3229 MDMin: 61 12:36:56 180.782631 943.4098 MDMin: 62 12:36:58 121.924650 684.0336 MDMin: 63 12:36:59 40.811287 390.0951 MDMin: 64 12:37:01 94.471482 599.4234 MDMin: 65 12:37:02 80.867037 313.3590 MDMin: 66 12:37:04 69.038332 501.6651 MDMin: 67 12:37:05 319.924738 1759.3806 MDMin: 68 12:37:06 275.515045 945.4326 MDMin: 69 12:37:08 316.214910 1011.0350 MDMin: 70 12:37:09 15.334553 173.4643 MDMin: 71 12:37:10 13.919536 175.0482 MDMin: 72 12:37:12 61.632382 486.5233 MDMin: 73 12:37:13 217.019252 1081.7474 MDMin: 74 12:37:14 723.250782 3298.8267 MDMin: 75 12:37:16 489.811685 1512.3021 MDMin: 76 12:37:18 63.907827 364.9919 MDMin: 77 12:37:19 338.825545 1423.2751 MDMin: 78 12:37:21 647.064267 3037.6531 MDMin: 79 12:37:22 438.187608 1706.9907 MDMin: 80 12:37:24 172.461722 490.3455 MDMin: 81 12:37:25 102.654071 506.2386 MDMin: 82 12:37:26 8.638704 206.3018 MDMin: 83 12:37:28 236.681740 1155.4093 MDMin: 84 12:37:30 601.876896 1575.2683 MDMin: 85 12:37:31 350.115245 1700.4772 MDMin: 86 12:37:33 435.794241 2081.4458 MDMin: 87 12:37:34 31.017899 408.6420 MDMin: 88 12:37:36 358.644664 1597.2835 MDMin: 89 12:37:38 156.278881 787.5448 MDMin: 90 12:37:39 109.414609 761.5549 MDMin: 91 12:37:40 48.153912 308.3470 MDMin: 92 12:37:41 25.947531 207.1940 MDMin: 93 12:37:42 34.346814 276.3364 MDMin: 94 12:37:44 61.137244 466.8760 MDMin: 95 12:37:45 1058.324478 4785.6201 MDMin: 96 12:37:46 83.210267 514.8935 MDMin: 97 12:37:47 353.250611 1412.7877 MDMin: 98 12:37:48 71.775165 403.1475 MDMin: 99 12:37:50 2.047366 172.0809 MDMin: 100 12:37:51 16.955209 254.2713 MDMin: 101 12:37:52 55.012638 329.0987 MDMin: 102 12:37:53 42.857719 210.5227 MDMin: 103 12:37:54 553.329678 1242.4723 MDMin: 104 12:37:55 200.683146 1075.2568 MDMin: 105 12:37:57 49.953948 217.7228 MDMin: 106 12:37:58 37.588798 429.4298 MDMin: 107 12:37:59 79.803687 546.2315 MDMin: 108 12:38:00 -0.642726 232.6099 MDMin: 109 12:38:01 35.501640 248.7190 MDMin: 110 12:38:03 32.461954 299.6435 MDMin: 111 12:38:04 62.786974 491.8365 MDMin: 112 12:38:04 55.628145 516.5765 MDMin: 113 12:38:05 4.397606 341.5871 MDMin: 114 12:38:06 5.027844 175.4160 MDMin: 115 12:38:07 355.826178 1774.7256 MDMin: 116 12:38:08 180.124179 836.9359 MDMin: 117 12:38:09 107.994513 590.1237 MDMin: 118 12:38:11 8.761762 170.3776 MDMin: 119 12:38:12 -9.436341 188.2046 MDMin: 120 12:38:13 879.240288 3069.8117 MDMin: 121 12:38:15 292.872910 1473.3187 MDMin: 122 12:38:16 2564.551753 5346.7574 MDMin: 123 12:38:17 401.354399 930.5563 MDMin: 124 12:38:18 199.064860 859.5666 MDMin: 125 12:38:19 267.303532 1310.2872 MDMin: 126 12:38:20 -0.870202 133.6651 MDMin: 127 12:38:22 24.813059 280.1295 MDMin: 128 12:38:23 163.401034 665.3114 MDMin: 129 12:38:24 595.806036 1776.3105 MDMin: 130 12:38:25 121.024487 459.8388 MDMin: 131 12:38:26 493.220513 2468.9616 MDMin: 132 12:38:28 29.345421 105.8007 MDMin: 133 12:38:29 -8.533440 109.1973 MDMin: 134 12:38:30 30.016773 271.6792 MDMin: 135 12:38:31 208.369134 927.5882 MDMin: 136 12:38:32 185.982222 544.8206 MDMin: 137 12:38:33 71.794766 467.8986 MDMin: 138 12:38:34 -1.741032 166.7128 MDMin: 139 12:38:36 -9.770040 91.3889 MDMin: 140 12:38:37 101.519631 651.7276 MDMin: 141 12:38:38 33.036588 407.3611 MDMin: 142 12:38:39 -22.807036 79.8393 MDMin: 143 12:38:41 0.655267 132.4659 MDMin: 144 12:38:41 -11.917615 105.9995 MDMin: 145 12:38:42 49.891821 383.1181 MDMin: 146 12:38:43 -4.393732 226.9914 MDMin: 147 12:38:44 68.547198 568.5324 MDMin: 148 12:38:45 93.162705 428.1397 MDMin: 149 12:38:46 184.176696 888.8991 MDMin: 150 12:38:47 56.981534 498.1176 MDMin: 151 12:38:48 -11.961809 110.4186 MDMin: 152 12:38:49 5.911386 277.5792 MDMin: 153 12:38:50 46.240174 421.9623 MDMin: 154 12:38:51 6.783336 153.8486 MDMin: 155 12:38:52 46.818733 293.0997 MDMin: 156 12:38:53 28.476320 250.1054 MDMin: 157 12:38:54 -20.785570 105.9939 MDMin: 158 12:38:55 36.971376 265.5463 MDMin: 159 12:38:56 -23.088909 100.2086 MDMin: 160 12:38:57 -9.120860 169.1881 MDMin: 161 12:38:58 95.001830 705.1428 MDMin: 162 12:38:59 -1.591304 162.2202 MDMin: 163 12:39:00 -21.921028 114.0102 MDMin: 164 12:39:01 -22.103627 48.8333 MDMin: 165 12:39:02 -20.650584 136.3233 MDMin: 166 12:39:02 17.055149 306.5145 MDMin: 167 12:39:03 -17.323223 101.2536 MDMin: 168 12:39:04 22.405371 270.7734 MDMin: 169 12:39:06 -10.733706 149.0345 MDMin: 170 12:39:07 158.548176 832.1537 MDMin: 171 12:39:08 351.172350 1664.2953 MDMin: 172 12:39:09 250.552926 810.7612 MDMin: 173 12:39:10 28.581296 290.4056 MDMin: 174 12:39:12 33.558568 220.0238 MDMin: 175 12:39:13 92.475371 618.4786 MDMin: 176 12:39:14 11.979346 177.4378 MDMin: 177 12:39:15 -21.716047 24.7736 MDMin: 178 12:39:16 -21.800630 25.4291 MDMin: 179 12:39:16 -22.126936 48.5668 MDMin: 180 12:39:17 -22.130453 62.7061 MDMin: 181 12:39:18 -22.130805 78.1502 MDMin: 182 12:39:19 23.639011 280.7364 MDMin: 183 12:39:20 136.057566 790.0893 MDMin: 184 12:39:21 203.960433 1140.3078 MDMin: 185 12:39:22 88.383566 550.3726 MDMin: 186 12:39:23 216.165088 710.4438 MDMin: 187 12:39:24 129.775043 871.5583 MDMin: 188 12:39:25 22.766368 367.3789 MDMin: 189 12:39:26 352.456176 1780.0439 MDMin: 190 12:39:27 12.468146 234.1287 MDMin: 191 12:39:28 78.514278 206.6285 MDMin: 192 12:39:29 11.640363 193.6923 MDMin: 193 12:39:30 -10.099400 108.1092 MDMin: 194 12:39:31 9.848318 178.2357 MDMin: 195 12:39:32 -19.307897 46.1741 MDMin: 196 12:39:33 -19.527489 17.8807 MDMin: 197 12:39:33 -13.909183 99.8018 MDMin: 198 12:39:34 -21.532040 100.1548 MDMin: 199 12:39:35 -17.965801 94.1225 MDMin: 200 12:39:35 261.543954 1381.0161 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 41.167245 Iterations: 19 Function evaluations: 38 Formation Energy: -344.8548546205916 Migration Energy: 676.6154516178199 Calculating Size 8 ... [ERR1047]FIRE Failed: Steps Exceeds Maximum. Vacancy Formation Energy May Not Be Accurate. [ERR1047]FIRE Failed: Steps Exceeds Maximum. Vacancy Formation Energy May Not Be Accurate. Step Time Energy fmax MDMin: 0 12:39:39 -656.447889 15.3661 MDMin: 1 12:39:39 -754.579657 19.6776 MDMin: 2 12:39:39 -791.769587 106.1175 MDMin: 3 12:39:40 3403.256001 7515.5093 MDMin: 4 12:39:40 16680.537106 10262.0948 MDMin: 5 12:39:41 19226.787173 6765.7346 MDMin: 6 12:39:42 17340.839957 5740.9998 MDMin: 7 12:39:42 12517.195834 4746.3926 MDMin: 8 12:39:43 12668.792009 6848.4850 MDMin: 9 12:39:44 8341.441346 5165.7482 MDMin: 10 12:39:45 6719.759381 4463.2054 MDMin: 11 12:39:45 4730.976293 3542.3345 MDMin: 12 12:39:46 5280.066532 4716.4370 MDMin: 13 12:39:47 4467.406155 5224.1468 MDMin: 14 12:39:47 2935.184284 2712.0208 MDMin: 15 12:39:48 3045.458977 3483.1188 MDMin: 16 12:39:49 3389.045506 5844.3850 MDMin: 17 12:39:50 2206.246159 4294.4803 MDMin: 18 12:39:50 2283.841679 4531.5974 MDMin: 19 12:39:51 2228.497178 4267.3785 MDMin: 20 12:39:52 1801.754192 3796.6040 MDMin: 21 12:39:52 1845.408541 3749.6921 MDMin: 22 12:39:53 2191.253080 3669.1966 MDMin: 23 12:39:54 1463.869427 2250.9296 MDMin: 24 12:39:54 1744.325028 5030.9824 MDMin: 25 12:39:55 1936.272885 3143.1065 MDMin: 26 12:39:56 1651.394689 3678.9546 MDMin: 27 12:39:56 1460.186367 5480.5943 MDMin: 28 12:39:57 1921.934433 3235.7206 MDMin: 29 12:39:58 906.236310 3372.6435 MDMin: 30 12:39:58 978.581091 1905.2223 MDMin: 31 12:39:59 1066.939877 3079.3486 MDMin: 32 12:40:00 1593.938678 3549.8378 MDMin: 33 12:40:00 1021.275774 2036.6738 MDMin: 34 12:40:01 1562.163160 4754.4803 MDMin: 35 12:40:02 564.701542 2137.1884 MDMin: 36 12:40:02 1063.222162 3398.4114 MDMin: 37 12:40:03 829.534533 3587.8633 MDMin: 38 12:40:03 893.373683 3155.7887 MDMin: 39 12:40:04 1128.443419 2999.5888 MDMin: 40 12:40:05 930.564672 2658.6357 MDMin: 41 12:40:05 640.514372 1716.6924 MDMin: 42 12:40:06 1247.976609 4867.4961 MDMin: 43 12:40:07 716.559301 2866.1365 MDMin: 44 12:40:07 456.120475 1774.9947 MDMin: 45 12:40:08 465.716561 2075.1454 MDMin: 46 12:40:09 663.872731 1346.5568 MDMin: 47 12:40:09 385.728555 1445.0127 MDMin: 48 12:40:10 1294.456422 2715.9653 MDMin: 49 12:40:11 1064.553252 5175.7201 MDMin: 50 12:40:11 690.289854 2219.8565 MDMin: 51 12:40:12 301.343666 1204.3471 MDMin: 52 12:40:13 883.342397 1850.6914 MDMin: 53 12:40:13 529.512710 1873.6069 MDMin: 54 12:40:14 553.246528 2315.2643 MDMin: 55 12:40:15 289.999519 1130.9830 MDMin: 56 12:40:15 300.893022 1414.2156 MDMin: 57 12:40:16 1227.269950 3787.2503 MDMin: 58 12:40:17 680.189590 1452.0028 MDMin: 59 12:40:17 334.244977 1385.0948 MDMin: 60 12:40:18 695.315747 2439.2048 MDMin: 61 12:40:18 446.255033 1473.9180 MDMin: 62 12:40:19 840.602513 2657.2178 MDMin: 63 12:40:20 708.584438 3062.8983 MDMin: 64 12:40:20 924.325839 3895.0560 MDMin: 65 12:40:21 668.022394 2682.6248 MDMin: 66 12:40:22 781.348603 3639.8050 MDMin: 67 12:40:22 794.918720 1189.3693 MDMin: 68 12:40:23 561.871916 2142.1801 MDMin: 69 12:40:24 336.343860 1477.9077 MDMin: 70 12:40:24 248.222104 1091.9092 MDMin: 71 12:40:25 346.036055 1554.6443 MDMin: 72 12:40:26 1016.196338 4584.6553 MDMin: 73 12:40:26 301.181056 1395.2325 MDMin: 74 12:40:27 553.583390 2044.7181 MDMin: 75 12:40:28 269.896755 615.6477 MDMin: 76 12:40:28 531.475091 2034.6951 MDMin: 77 12:40:29 361.837889 1727.2127 MDMin: 78 12:40:30 426.449437 2260.3459 MDMin: 79 12:40:30 422.300282 2074.1773 MDMin: 80 12:40:31 622.046903 2441.3664 MDMin: 81 12:40:31 915.414999 4172.5049 MDMin: 82 12:40:32 613.452257 1714.7212 MDMin: 83 12:40:33 876.739538 4029.7584 MDMin: 84 12:40:33 1130.213868 4935.7229 MDMin: 85 12:40:34 684.064364 2947.8093 MDMin: 86 12:40:35 617.847682 3006.3605 MDMin: 87 12:40:35 188.887275 609.6964 MDMin: 88 12:40:36 390.771378 1140.1204 MDMin: 89 12:40:37 307.210730 751.9242 MDMin: 90 12:40:37 144.038200 628.6099 MDMin: 91 12:40:38 134.393874 887.3963 MDMin: 92 12:40:39 342.881832 1621.3020 MDMin: 93 12:40:39 352.317205 2001.3101 MDMin: 94 12:40:40 10.740041 426.6935 MDMin: 95 12:40:41 330.936620 1238.5935 MDMin: 96 12:40:41 298.221807 1659.8592 MDMin: 97 12:40:42 940.037405 4378.9476 MDMin: 98 12:40:42 152.448791 564.5015 MDMin: 99 12:40:43 295.048239 1036.1476 MDMin: 100 12:40:44 125.000710 487.9812 MDMin: 101 12:40:44 566.592497 2568.7054 MDMin: 102 12:40:45 303.886444 1175.2042 MDMin: 103 12:40:46 364.910997 1657.0732 MDMin: 104 12:40:46 926.886281 3330.2453 MDMin: 105 12:40:47 349.545790 1979.3109 MDMin: 106 12:40:48 293.882186 1245.8308 MDMin: 107 12:40:48 386.350451 1670.6805 MDMin: 108 12:40:49 145.146000 442.8780 MDMin: 109 12:40:50 474.497904 2493.5616 MDMin: 110 12:40:50 70.610477 616.8195 MDMin: 111 12:40:51 167.296532 680.7512 MDMin: 112 12:40:52 149.318834 601.8931 MDMin: 113 12:40:52 355.311471 1977.2302 MDMin: 114 12:40:53 243.242150 1356.8533 MDMin: 115 12:40:53 243.200566 1500.9405 MDMin: 116 12:40:54 269.124542 1141.0043 MDMin: 117 12:40:55 255.694356 1381.1358 MDMin: 118 12:40:55 455.833239 2303.9857 MDMin: 119 12:40:56 437.981147 1620.9050 MDMin: 120 12:40:57 121.024464 544.5309 MDMin: 121 12:40:57 615.521249 2553.3713 MDMin: 122 12:40:58 587.281638 2765.8580 MDMin: 123 12:40:59 344.632551 1161.3248 MDMin: 124 12:40:59 113.643256 660.4868 MDMin: 125 12:41:00 137.616803 598.6199 MDMin: 126 12:41:00 268.019436 1124.6509 MDMin: 127 12:41:01 595.282245 2422.0582 MDMin: 128 12:41:02 256.592913 1414.3706 MDMin: 129 12:41:02 131.343469 669.8863 MDMin: 130 12:41:03 694.213343 2533.2674 MDMin: 131 12:41:04 70.344752 708.6854 MDMin: 132 12:41:04 68.703484 603.3308 MDMin: 133 12:41:05 145.831483 946.4281 MDMin: 134 12:41:06 450.206775 1393.7773 MDMin: 135 12:41:06 115.311155 643.4056 MDMin: 136 12:41:07 65.144517 677.9352 MDMin: 137 12:41:08 40.476925 588.9524 MDMin: 138 12:41:08 157.657761 537.4650 MDMin: 139 12:41:09 111.159139 624.1298 MDMin: 140 12:41:09 53.956523 677.9992 MDMin: 141 12:41:10 84.213238 807.2684 MDMin: 142 12:41:11 57.979291 679.6914 MDMin: 143 12:41:11 2.651021 427.7133 MDMin: 144 12:41:12 200.759846 961.4993 MDMin: 145 12:41:13 120.138130 967.3543 MDMin: 146 12:41:13 91.815148 540.5224 MDMin: 147 12:41:14 94.101105 355.4261 MDMin: 148 12:41:15 97.650620 806.0020 MDMin: 149 12:41:15 818.123904 3843.7664 MDMin: 150 12:41:16 51.605457 661.7177 MDMin: 151 12:41:16 36.209583 312.4545 MDMin: 152 12:41:17 881.468909 4027.8373 MDMin: 153 12:41:18 200.541646 1426.4126 MDMin: 154 12:41:18 711.318144 2939.0860 MDMin: 155 12:41:19 549.775154 1048.2629 MDMin: 156 12:41:20 689.939764 3442.6408 MDMin: 157 12:41:20 125.816521 677.1099 MDMin: 158 12:41:21 368.661336 2084.4228 MDMin: 159 12:41:22 1244.622051 5658.1189 MDMin: 160 12:41:22 296.130108 1659.8387 MDMin: 161 12:41:23 188.572629 671.9168 MDMin: 162 12:41:23 694.743290 3381.0361 MDMin: 163 12:41:24 261.408610 1526.0856 MDMin: 164 12:41:25 230.539286 688.4102 MDMin: 165 12:41:25 690.136530 3101.0194 MDMin: 166 12:41:26 189.261919 733.3281 MDMin: 167 12:41:27 153.799591 798.8653 MDMin: 168 12:41:27 1174.690181 3999.8465 MDMin: 169 12:41:28 92.143395 465.8071 MDMin: 170 12:41:29 577.478973 2901.1089 MDMin: 171 12:41:29 871.790547 3525.8218 MDMin: 172 12:41:30 281.419895 1038.5629 MDMin: 173 12:41:30 355.095147 1818.9627 MDMin: 174 12:41:31 171.279498 622.2834 MDMin: 175 12:41:32 332.381360 1669.6335 MDMin: 176 12:41:32 145.479473 1010.9691 MDMin: 177 12:41:33 76.798797 789.1214 MDMin: 178 12:41:34 273.958201 1691.3787 MDMin: 179 12:41:34 74.650839 827.1025 MDMin: 180 12:41:35 673.816224 2936.1902 MDMin: 181 12:41:35 2.856146 381.4566 MDMin: 182 12:41:36 342.511733 1972.9137 MDMin: 183 12:41:37 893.214200 4472.0047 MDMin: 184 12:41:37 -12.243495 192.3431 MDMin: 185 12:41:38 189.486930 1196.3115 MDMin: 186 12:41:39 -12.993440 154.5464 MDMin: 187 12:41:39 779.878130 3866.8643 MDMin: 188 12:41:40 254.668539 1353.3693 MDMin: 189 12:41:40 116.877521 1002.2322 MDMin: 190 12:41:41 89.014809 654.2732 MDMin: 191 12:41:42 56.243326 591.6690 MDMin: 192 12:41:42 486.405060 1920.5245 MDMin: 193 12:41:43 587.952866 2716.7119 MDMin: 194 12:41:44 413.729921 2154.9570 MDMin: 195 12:41:44 26.627725 462.4120 MDMin: 196 12:41:45 323.441140 1828.5825 MDMin: 197 12:41:45 106.303112 651.4554 MDMin: 198 12:41:46 0.984578 272.1346 MDMin: 199 12:41:47 84.247174 754.7733 MDMin: 200 12:41:47 822.743887 4062.8711 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: -155.480757 Iterations: 21 Function evaluations: 42 Formation Energy: -630.5992079345447 Migration Energy: 1343.290863785303 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [6, 466.5225511893263, -255.60627329845173] [7, 676.6154516178199, -344.8548546205916] [8, 1343.290863785303, -630.5992079345447] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [466.5225511893263, 676.6154516178199] Fitting Results: (array([ 1033.93880983, -122561.91186572]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00291545] [1. 0.00195312]] Data for Fitting: [676.6154516178199, 1343.290863785303] Fitting Results: (array([ 2696.36581274, -692774.37386512]), array([], dtype=float64), 2, array([1.41421775e+00, 6.80465857e-04])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [6 7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545] [1. 0.00195312]] Data for Fitting: [466.5225511893263, 676.6154516178199, 1343.290863785303] Fitting Results: (array([ 1790.09206382, -303620.19581073]), array([80228.27953663]), 2, array([1.73205949, 0.00191729])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-255.60627329845173, -344.8548546205916] Fitting Results: (array([ -496.64771734, 52064.95191334]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-344.8548546205916, -630.5992079345447] Fitting Results: (array([ -1210.54188951, 296930.65296795]), array([], dtype=float64), 2, array([1.41421775e+00, 6.80465857e-04])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [6 7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-255.60627329845173, -344.8548546205916, -630.5992079345447] Fitting Results: (array([ -821.36176515, 129816.60868086]), array([14794.83013465]), 2, array([1.73205949, 0.00191729])) Vacancy Migration Energy: [2696.365812740609, 906.2737489191136] Vacancy Formation Energy: [-1210.5418895125679, 389.18012436686627] 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" 2696.365812740609 "source-unit" "eV" "source-std-uncert-value" 906.2737489191136 } "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" [ "sc" ] } "host-a" { "source-value" 1.829226039350033 "source-unit" "angstrom" } "host-b" { "source-value" 1.829226039350033 "source-unit" "angstrom" } "host-c" { "source-value" 1.829226039350033 "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" "Pm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "O" ] } } { "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" -1210.5418895125679 "source-unit" "eV" "source-std-uncert-value" 389.18012436686627 } "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" [ "sc" ] } "host-a" { "source-value" 1.829226039350033 "source-unit" "angstrom" } "host-b" { "source-value" 1.829226039350033 "source-unit" "angstrom" } "host-c" { "source-value" 1.829226039350033 "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" "Pm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "O" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.0904322870568948 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "sc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 1.829226039350033 "source-unit" "angstrom" } "reservoir-b" { "source-value" 1.829226039350033 "source-unit" "angstrom" } "reservoir-c" { "source-value" 1.829226039350033 "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" "Pm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "O" ] } } ]