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: Co Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 hcp [1.4830337991006661, 2.4217840527319012] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:18:45 -85382.644287 106.3796 MDMin: 1 16:18:46 -79471.684696 12588.8398 MDMin: 2 16:18:46 4921128.164165 1539680376.0221 MDMin: 3 16:18:48 23522317.692628 39119252793.5517 MDMin: 4 16:18:49 2623126.902822 255033120.4622 MDMin: 5 16:18:50 331547.473280 5366158.4868 MDMin: 6 16:18:51 745939.628294 46049320.9877 MDMin: 7 16:18:51 344081.645558 3296436.2345 MDMin: 8 16:18:52 201931.730824 946592.5809 MDMin: 9 16:18:53 242633.279505 1285685.6960 MDMin: 10 16:18:53 227198.041647 1764746.8734 MDMin: 11 16:18:54 271130.092675 1933379.3855 MDMin: 12 16:18:55 475086.668462 6368679.7966 MDMin: 13 16:18:56 232414.373792 2015503.0002 MDMin: 14 16:18:56 280742.641848 1525041.4364 MDMin: 15 16:18:57 279869.955056 1216319.7900 MDMin: 16 16:18:58 312097.296149 2956117.0434 MDMin: 17 16:18:58 298526.374169 3102538.4860 MDMin: 18 16:18:59 423618.766540 4867502.9401 MDMin: 19 16:19:00 431406.175813 4250253.2752 MDMin: 20 16:19:00 415869.854189 1877149.4944 MDMin: 21 16:19:01 414701.594221 5847338.9414 MDMin: 22 16:19:02 762057.780242 44777914.4995 MDMin: 23 16:19:03 514013.189537 15685487.5774 MDMin: 24 16:19:04 253395.960964 1092912.4883 MDMin: 25 16:19:04 419403.370298 8866942.7183 MDMin: 26 16:19:05 362659.706838 5966691.6901 MDMin: 27 16:19:06 1372651.510983 165086524.3083 MDMin: 28 16:19:07 444889.846774 11964281.7777 MDMin: 29 16:19:07 557913.315224 23977986.5966 MDMin: 30 16:19:08 299079.694005 2733402.5917 MDMin: 31 16:19:09 289297.272949 1260971.0282 MDMin: 32 16:19:11 259062.966437 1251257.9256 MDMin: 33 16:19:11 342822.520848 1048965.9653 MDMin: 34 16:19:13 462904.142308 3485607.4610 MDMin: 35 16:19:14 263977.030138 2863882.1140 MDMin: 36 16:19:15 646219.502782 24279412.9099 MDMin: 37 16:19:16 333959.036001 3547945.2518 MDMin: 38 16:19:17 237402.935175 2858544.5586 MDMin: 39 16:19:18 367966.668728 5879116.9521 MDMin: 40 16:19:18 429808.846893 14978646.7105 MDMin: 41 16:19:19 640526.982422 29222365.8582 MDMin: 42 16:19:20 354813.979229 5748751.3108 MDMin: 43 16:19:20 381529.742896 4076885.8261 MDMin: 44 16:19:21 245053.124712 3221274.8437 MDMin: 45 16:19:22 296881.656250 1809187.6984 MDMin: 46 16:19:22 334076.798862 1638544.6578 MDMin: 47 16:19:23 283169.775001 7562217.0780 MDMin: 48 16:19:24 321111.047545 2574721.1180 MDMin: 49 16:19:25 294975.766612 1858682.7899 MDMin: 50 16:19:25 389546.604273 6344531.9677 MDMin: 51 16:19:26 266167.132274 5330724.1427 MDMin: 52 16:19:27 285958.813160 2558930.2130 MDMin: 53 16:19:27 329850.092041 4153024.6582 MDMin: 54 16:19:28 482658.823749 18555560.5450 MDMin: 55 16:19:28 496948.519682 15916568.8228 MDMin: 56 16:19:29 593290.996280 12182636.6883 MDMin: 57 16:19:30 269708.450458 2548371.3871 MDMin: 58 16:19:30 291655.970350 7218666.4975 MDMin: 59 16:19:31 268217.983798 5935654.3235 MDMin: 60 16:19:32 257629.538967 1599075.1147 MDMin: 61 16:19:32 299498.403006 2402635.7546 MDMin: 62 16:19:33 348123.561763 4633486.7451 MDMin: 63 16:19:34 243512.501052 2220822.4389 MDMin: 64 16:19:34 249910.379545 2644477.0341 MDMin: 65 16:19:35 214387.554682 1379572.6770 MDMin: 66 16:19:36 210482.518256 1507309.4228 MDMin: 67 16:19:36 930278.773607 66227638.4646 MDMin: 68 16:19:38 399965.488370 8249193.4406 MDMin: 69 16:19:39 408455.260580 11663734.5164 MDMin: 70 16:19:39 566156.933491 9555882.8640 MDMin: 71 16:19:40 246353.335461 1986335.2412 MDMin: 72 16:19:40 612205.359740 28290244.2941 MDMin: 73 16:19:41 567511.103330 8709629.1369 MDMin: 74 16:19:42 264593.753787 1920029.6134 MDMin: 75 16:19:42 230628.269469 1253431.9836 MDMin: 76 16:19:43 233532.482978 1506677.2658 MDMin: 77 16:19:44 217534.251795 831858.6348 MDMin: 78 16:19:44 243957.406628 1636154.7448 MDMin: 79 16:19:45 248182.604626 1945511.9066 MDMin: 80 16:19:45 479262.513819 17284903.5947 MDMin: 81 16:19:46 385939.742048 5931698.6144 MDMin: 82 16:19:47 364104.221760 7739527.0747 MDMin: 83 16:19:47 419003.462682 7458888.1352 MDMin: 84 16:19:48 491240.502252 5010896.6475 MDMin: 85 16:19:49 259272.851070 2121840.0990 MDMin: 86 16:19:49 275922.840444 3735819.0665 MDMin: 87 16:19:50 543504.094345 7768352.4199 MDMin: 88 16:19:51 301733.608519 2413579.1807 MDMin: 89 16:19:52 265491.069621 4571566.4135 MDMin: 90 16:19:52 386256.135841 9743411.6650 MDMin: 91 16:19:53 246306.990224 2772876.9617 MDMin: 92 16:19:54 297942.594977 5590135.6273 MDMin: 93 16:19:54 326721.105629 7126998.3402 MDMin: 94 16:19:55 1899408.955233 319584566.8204 MDMin: 95 16:19:56 243534.029500 4044228.4274 MDMin: 96 16:19:56 236853.321163 877072.3230 MDMin: 97 16:19:57 308688.523268 2001539.9311 MDMin: 98 16:19:58 298767.291479 1672968.1130 MDMin: 99 16:19:59 522367.977428 12826733.0517 MDMin: 100 16:20:00 384642.676921 9848576.0244 MDMin: 101 16:20:02 285008.524170 890531.1557 MDMin: 102 16:20:03 315933.080272 1083122.5997 MDMin: 103 16:20:04 330057.324786 2471571.4157 MDMin: 104 16:20:05 349789.973769 3685798.7059 MDMin: 105 16:20:05 323879.589204 2916127.5841 MDMin: 106 16:20:06 330094.569396 2237371.1458 MDMin: 107 16:20:07 273603.233199 1578235.9939 MDMin: 108 16:20:09 238918.615207 2048414.2767 MDMin: 109 16:20:09 308100.727496 2048082.8053 MDMin: 110 16:20:11 329358.635648 2558888.2429 MDMin: 111 16:20:12 363361.865919 2745678.1279 MDMin: 112 16:20:13 227410.857286 2235212.6701 MDMin: 113 16:20:14 525627.522127 26466284.2555 MDMin: 114 16:20:16 284713.028018 1418548.9975 MDMin: 115 16:20:17 413934.828409 3040886.8476 MDMin: 116 16:20:18 293799.708646 3904421.4852 MDMin: 117 16:20:20 292284.371419 2080557.0311 MDMin: 118 16:20:21 363890.958278 8399462.8897 MDMin: 119 16:20:22 277526.030697 2772377.4812 MDMin: 120 16:20:23 293147.185262 3704675.1058 MDMin: 121 16:20:24 254954.147949 992580.2560 MDMin: 122 16:20:26 293263.174748 3551395.2571 MDMin: 123 16:20:27 268468.760046 1296077.8524 MDMin: 124 16:20:28 449412.771485 4013874.9795 MDMin: 125 16:20:30 237627.206632 1042498.6729 MDMin: 126 16:20:31 427412.125956 9754444.5331 MDMin: 127 16:20:32 267196.293240 1774332.4556 MDMin: 128 16:20:34 224713.147147 427618.9433 MDMin: 129 16:20:35 294000.500090 868755.5751 MDMin: 130 16:20:36 260201.608072 2428680.7745 MDMin: 131 16:20:38 268054.070015 3259759.8904 MDMin: 132 16:20:39 270684.825112 2258183.9471 MDMin: 133 16:20:40 338044.084555 2434391.1436 MDMin: 134 16:20:42 458944.245486 16619209.1738 MDMin: 135 16:20:43 363940.046993 7023889.3843 MDMin: 136 16:20:44 316440.868365 4507017.2814 MDMin: 137 16:20:45 267213.534348 2328451.6823 MDMin: 138 16:20:46 311284.293296 5917696.0308 MDMin: 139 16:20:47 505655.781255 12914475.2517 MDMin: 140 16:20:48 259345.278608 2089614.4569 MDMin: 141 16:20:50 403707.001253 9809582.2291 MDMin: 142 16:20:51 523083.688540 11612099.8761 MDMin: 143 16:20:52 335517.919910 1964255.3126 MDMin: 144 16:20:54 284694.290394 1460423.6336 MDMin: 145 16:20:55 271686.337538 2170526.6905 MDMin: 146 16:20:56 345448.812489 6314877.0766 MDMin: 147 16:20:57 301024.788723 2123355.3496 MDMin: 148 16:20:58 394363.551694 2551177.1617 MDMin: 149 16:21:00 450027.038657 15096612.6887 MDMin: 150 16:21:01 470576.761881 8817468.5664 MDMin: 151 16:21:02 436569.903344 12540469.1716 MDMin: 152 16:21:03 328725.579780 5251322.8687 MDMin: 153 16:21:04 229749.623583 1616911.0600 MDMin: 154 16:21:05 275571.848121 1703357.0639 MDMin: 155 16:21:05 271536.001236 1446431.7156 MDMin: 156 16:21:06 383355.180149 6577699.2851 MDMin: 157 16:21:07 309505.600468 1965700.5360 MDMin: 158 16:21:08 292274.813695 5752657.8014 MDMin: 159 16:21:08 332418.517176 1206183.8755 MDMin: 160 16:21:09 254269.073990 1689148.9844 MDMin: 161 16:21:10 341309.862257 4296521.8879 MDMin: 162 16:21:10 234767.459849 1615216.8472 MDMin: 163 16:21:11 376254.586400 4773924.0462 MDMin: 164 16:21:12 348008.602573 6407784.3375 MDMin: 165 16:21:12 1769021.451458 246588871.7774 MDMin: 166 16:21:13 376020.474959 6290799.0328 MDMin: 167 16:21:14 294638.626274 2418689.2243 MDMin: 168 16:21:14 212811.328290 1363438.4521 MDMin: 169 16:21:15 322493.063640 3514806.5004 MDMin: 170 16:21:16 286408.488395 1502316.7660 MDMin: 171 16:21:16 402423.180217 4893259.9783 MDMin: 172 16:21:17 237331.781581 1792382.5260 MDMin: 173 16:21:18 286275.843580 1741033.7579 MDMin: 174 16:21:19 330175.825587 5033628.7360 MDMin: 175 16:21:19 299917.687064 1056234.5818 MDMin: 176 16:21:21 523973.396904 12045348.2020 MDMin: 177 16:21:21 499325.777971 13683694.0232 MDMin: 178 16:21:22 246821.174490 3052016.6477 MDMin: 179 16:21:23 509460.920035 13473060.6394 MDMin: 180 16:21:23 258230.748112 3711676.0648 MDMin: 181 16:21:24 570558.016435 25518845.3915 MDMin: 182 16:21:25 251497.501090 5330867.0886 MDMin: 183 16:21:25 252060.813451 1229048.8362 MDMin: 184 16:21:26 279670.905027 4097388.2354 MDMin: 185 16:21:27 258465.597662 2375154.3285 MDMin: 186 16:21:27 209423.932553 1737563.6176 MDMin: 187 16:21:28 308884.021255 4621400.0266 MDMin: 188 16:21:28 317387.995152 2736675.6849 MDMin: 189 16:21:29 358925.772463 2825137.3256 MDMin: 190 16:21:30 322457.411654 4618689.7250 MDMin: 191 16:21:30 387844.498159 7347650.8561 MDMin: 192 16:21:31 431430.116793 1988412.6547 MDMin: 193 16:21:33 230227.498905 3855659.0028 MDMin: 194 16:21:34 284746.105652 1599106.6261 MDMin: 195 16:21:35 309928.966378 1642588.7011 MDMin: 196 16:21:35 249146.372716 1431458.1718 MDMin: 197 16:21:36 376513.429282 13612166.6365 MDMin: 198 16:21:37 333752.315042 8736748.3203 MDMin: 199 16:21:37 554691.719568 15423201.0568 MDMin: 200 16:21:38 241428.933914 1698678.4179 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: -239675.090739 Iterations: 25 Function evaluations: 50 Formation Energy: 238.47685922656092 Migration Energy: 325093.56056294776 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:21:49 -148058.180689 107.7474 MDMin: 1 16:21:50 -141480.947709 14755.7325 MDMin: 2 16:21:51 14482659.886130 534988934.1902 MDMin: 3 16:21:51 47942903.098666 199274101755.1459 MDMin: 4 16:21:52 1666677.819128 21851281.6819 MDMin: 5 16:21:53 505272.018410 10686857.3079 MDMin: 6 16:21:55 352435.891375 1878817.5093 MDMin: 7 16:21:58 526735.126042 3132387.0796 MDMin: 8 16:21:59 389543.909039 2428286.2024 MDMin: 9 16:22:00 479886.000897 4604095.8957 MDMin: 10 16:22:01 518934.883090 10727765.2556 MDMin: 11 16:22:02 431977.227187 4355254.2468 MDMin: 12 16:22:02 900260.495095 15740247.8356 MDMin: 13 16:22:03 405981.739162 1170129.8577 MDMin: 14 16:22:04 440639.792547 2259262.9011 MDMin: 15 16:22:07 701673.970596 15828911.1212 MDMin: 16 16:22:09 498967.861860 6476848.5577 MDMin: 17 16:22:11 2186334.887937 438312542.9183 MDMin: 18 16:22:14 511327.418488 2113420.6812 MDMin: 19 16:22:15 469286.047813 6134499.5328 MDMin: 20 16:22:16 630001.503230 4147611.4371 MDMin: 21 16:22:18 377534.277709 1663528.1720 MDMin: 22 16:22:19 544095.599687 4696864.6995 MDMin: 23 16:22:21 616229.315811 20890538.6126 MDMin: 24 16:22:23 565070.581276 15146166.2144 MDMin: 25 16:22:24 511843.239601 9122618.2744 MDMin: 26 16:22:26 572444.671704 3616942.1415 MDMin: 27 16:22:27 459578.102596 4529901.4405 MDMin: 28 16:22:29 433915.094560 3404990.4464 MDMin: 29 16:22:31 511179.507204 3409061.9344 MDMin: 30 16:22:32 385276.155802 1200535.7027 MDMin: 31 16:22:34 628675.252615 2399958.5725 MDMin: 32 16:22:35 421995.713562 2945344.6446 MDMin: 33 16:22:38 948830.469576 45618557.7934 MDMin: 34 16:22:40 637845.358171 8394706.4395 MDMin: 35 16:22:43 714309.917099 9935195.9815 MDMin: 36 16:22:44 479546.774630 1828221.0145 MDMin: 37 16:22:45 506585.816333 4563225.6416 MDMin: 38 16:22:46 550537.623133 11062588.5465 MDMin: 39 16:22:47 615247.843696 7080315.5816 MDMin: 40 16:22:48 502906.614491 10428005.1786 MDMin: 41 16:22:48 564921.090900 1616568.3876 MDMin: 42 16:22:49 409719.637807 1480387.0779 MDMin: 43 16:22:50 439499.256399 3575489.8596 MDMin: 44 16:22:51 435510.006567 2279141.3076 MDMin: 45 16:22:52 637588.033941 3951719.8553 MDMin: 46 16:22:53 527317.526094 7691752.2731 MDMin: 47 16:22:53 842090.985790 36315960.3392 MDMin: 48 16:22:54 638639.906405 5616392.6483 MDMin: 49 16:22:55 555013.345940 15454253.1091 MDMin: 50 16:22:56 457565.073440 3883943.8197 MDMin: 51 16:22:57 762808.820827 5270441.9033 MDMin: 52 16:22:57 691225.709617 6246867.9187 MDMin: 53 16:22:58 546747.677423 12609868.5520 MDMin: 54 16:22:59 541486.083913 7631507.9444 MDMin: 55 16:23:00 467344.843953 5059630.8566 MDMin: 56 16:23:01 652727.260191 32624230.5724 MDMin: 57 16:23:02 512364.427862 13817161.3782 MDMin: 58 16:23:02 514838.810456 14401986.7460 MDMin: 59 16:23:03 557251.557316 2171523.6762 MDMin: 60 16:23:04 350089.718899 1913933.6688 MDMin: 61 16:23:05 1321317.019360 47013971.6989 MDMin: 62 16:23:06 394073.271851 3086573.3838 MDMin: 63 16:23:06 376868.570987 2851438.4778 MDMin: 64 16:23:07 426624.957575 2852104.8378 MDMin: 65 16:23:08 384244.902471 3296336.8370 MDMin: 66 16:23:09 484510.409534 4726329.6328 MDMin: 67 16:23:10 411866.612098 8196388.6519 MDMin: 68 16:23:11 616265.382624 4843961.2483 MDMin: 69 16:23:12 490978.014456 3871442.1249 MDMin: 70 16:23:13 829801.137652 44470594.2851 MDMin: 71 16:23:14 655355.107939 6250724.8805 MDMin: 72 16:23:15 406086.718963 2774945.0208 MDMin: 73 16:23:16 575233.610728 5908610.7479 MDMin: 74 16:23:16 555893.248087 3811725.6519 MDMin: 75 16:23:17 413868.774926 8561169.9309 MDMin: 76 16:23:18 561835.741085 15104047.1418 MDMin: 77 16:23:19 496411.386752 5801114.6185 MDMin: 78 16:23:20 389091.798361 2560984.2347 MDMin: 79 16:23:21 444391.617952 2315868.0637 MDMin: 80 16:23:22 552217.769512 2441798.6983 MDMin: 81 16:23:22 411917.129931 5315247.0468 MDMin: 82 16:23:23 478220.298150 5081785.4936 MDMin: 83 16:23:24 511423.666118 3180993.4204 MDMin: 84 16:23:25 535933.202256 2070527.3486 MDMin: 85 16:23:26 1039250.677010 25301654.5326 MDMin: 86 16:23:27 622864.964662 14834791.4647 MDMin: 87 16:23:28 452677.714464 7527481.0859 MDMin: 88 16:23:29 470682.350324 10894696.7816 MDMin: 89 16:23:30 361426.424038 3240030.7638 MDMin: 90 16:23:31 639600.340648 5072067.9071 MDMin: 91 16:23:32 479908.132010 6536285.0494 MDMin: 92 16:23:33 543356.210964 17672604.8004 MDMin: 93 16:23:34 457148.475768 1846864.1077 MDMin: 94 16:23:35 916509.095406 8638303.4007 MDMin: 95 16:23:36 513650.310405 2003427.3052 MDMin: 96 16:23:37 466787.650394 3190773.0907 MDMin: 97 16:23:37 399807.607360 10211812.5438 MDMin: 98 16:23:38 555260.748507 11776854.4953 MDMin: 99 16:23:39 535689.963333 10639843.1047 MDMin: 100 16:23:40 366188.507236 2053132.9609 MDMin: 101 16:23:41 327185.552204 1594056.0219 MDMin: 102 16:23:41 478722.499667 3291683.3538 MDMin: 103 16:23:42 855685.943228 23721984.2819 MDMin: 104 16:23:43 688335.486152 2081411.6722 MDMin: 105 16:23:44 466546.389933 5161339.0708 MDMin: 106 16:23:45 431009.978561 4942771.0311 MDMin: 107 16:23:45 460498.348117 7777730.7858 MDMin: 108 16:23:46 584762.857137 4034644.0141 MDMin: 109 16:23:47 740126.441403 21906561.8852 MDMin: 110 16:23:48 447609.698558 2891571.5912 MDMin: 111 16:23:49 521516.756042 3318846.9706 MDMin: 112 16:23:50 517129.790755 4815395.4927 MDMin: 113 16:23:51 594956.381425 2918958.9104 MDMin: 114 16:23:52 524477.931175 5671793.1211 MDMin: 115 16:23:52 548410.147248 2210567.3557 MDMin: 116 16:23:53 459455.732654 7433032.5341 MDMin: 117 16:23:54 395801.663069 1870342.1771 MDMin: 118 16:23:55 318949.807188 1889742.2953 MDMin: 119 16:23:56 621546.591184 20795979.1383 MDMin: 120 16:23:57 362154.204459 1569567.2167 MDMin: 121 16:23:58 499866.955269 3254208.4979 MDMin: 122 16:23:58 471828.400526 3202936.0548 MDMin: 123 16:23:59 393700.498082 1674822.3093 MDMin: 124 16:24:00 654396.815133 2995078.6605 MDMin: 125 16:24:01 665398.792784 9829420.4256 MDMin: 126 16:24:02 585279.038561 8795145.6501 MDMin: 127 16:24:03 550605.933143 1937421.4602 MDMin: 128 16:24:04 675229.019632 20230292.2163 MDMin: 129 16:24:05 535246.668811 6403939.0315 MDMin: 130 16:24:06 418414.840481 2231516.5698 MDMin: 131 16:24:06 476178.276836 7728576.0261 MDMin: 132 16:24:07 369778.686399 2421823.9078 MDMin: 133 16:24:08 406675.019641 2117685.7505 MDMin: 134 16:24:09 549924.629317 11829309.1408 MDMin: 135 16:24:10 640541.140170 1943856.2509 MDMin: 136 16:24:10 560124.776013 4507171.7752 MDMin: 137 16:24:11 504337.337676 3868218.4743 MDMin: 138 16:24:12 460993.083549 5613522.5701 MDMin: 139 16:24:13 417166.578380 1253839.7645 MDMin: 140 16:24:14 562088.519749 10255182.8896 MDMin: 141 16:24:14 463595.407348 4370777.4190 MDMin: 142 16:24:15 706867.829428 21899390.0659 MDMin: 143 16:24:16 377991.675223 2929128.4696 MDMin: 144 16:24:17 766298.518418 27414855.4879 MDMin: 145 16:24:18 611930.333570 12576544.9560 MDMin: 146 16:24:19 530274.187340 5027236.5668 MDMin: 147 16:24:20 553508.188344 6513856.1220 MDMin: 148 16:24:21 402203.641535 2103446.6057 MDMin: 149 16:24:21 620834.868610 4916563.0294 MDMin: 150 16:24:22 537141.449500 9580729.0383 MDMin: 151 16:24:23 434957.614944 7043932.9791 MDMin: 152 16:24:24 496931.079236 2334396.9248 MDMin: 153 16:24:25 469072.238737 3396151.2322 MDMin: 154 16:24:26 618953.335359 4114893.9492 MDMin: 155 16:24:27 485243.257546 1021949.3183 MDMin: 156 16:24:28 451598.551766 1475752.3133 MDMin: 157 16:24:29 711624.473969 16232502.3847 MDMin: 158 16:24:29 482287.708196 3180486.3322 MDMin: 159 16:24:30 481943.792809 13227824.0138 MDMin: 160 16:24:31 522829.998917 5865370.5552 MDMin: 161 16:24:32 387709.609300 2040736.3535 MDMin: 162 16:24:33 802183.831250 18859937.1692 MDMin: 163 16:24:34 637947.093148 23147729.5737 MDMin: 164 16:24:34 431523.723477 1214347.8469 MDMin: 165 16:24:35 418535.041029 5667492.9754 MDMin: 166 16:24:36 418380.334129 2325283.5219 MDMin: 167 16:24:37 584963.373413 2435905.5760 MDMin: 168 16:24:38 402439.532297 3024946.4339 MDMin: 169 16:24:38 490594.009950 3705299.0526 MDMin: 170 16:24:39 544189.280563 8767922.5489 MDMin: 171 16:24:40 573658.072203 20854481.2440 MDMin: 172 16:24:41 462457.744445 3486837.9787 MDMin: 173 16:24:42 546740.895897 4009434.0650 MDMin: 174 16:24:43 626746.245435 21975450.4646 MDMin: 175 16:24:43 608814.408496 11787918.4658 MDMin: 176 16:24:45 414062.196666 2236322.6117 MDMin: 177 16:24:46 897448.082497 36779171.4453 MDMin: 178 16:24:47 557163.494669 6448749.3772 MDMin: 179 16:24:48 529270.061601 12038957.7317 MDMin: 180 16:24:49 365452.106397 1897849.1763 MDMin: 181 16:24:50 1025612.344713 79866991.4260 MDMin: 182 16:24:51 562815.915817 3423020.3619 MDMin: 183 16:24:51 639310.110246 3537865.9238 MDMin: 184 16:24:52 481057.928794 3175960.7158 MDMin: 185 16:24:53 525873.286708 6999471.3315 MDMin: 186 16:24:54 519822.433932 7901920.6749 MDMin: 187 16:24:56 513229.376313 9606548.9799 MDMin: 188 16:24:58 486290.967619 3240666.6729 MDMin: 189 16:24:59 437691.690195 2455816.7794 MDMin: 190 16:25:00 449002.892037 14014801.9865 MDMin: 191 16:25:01 523483.038935 4717903.0364 MDMin: 192 16:25:02 465572.747663 3591035.1476 MDMin: 193 16:25:03 510452.026302 6697388.4843 MDMin: 194 16:25:04 466722.541145 3081833.9248 MDMin: 195 16:25:05 449585.549183 1638952.6570 MDMin: 196 16:25:07 412205.090049 1868105.7896 MDMin: 197 16:25:08 600319.505878 9291843.6478 MDMin: 198 16:25:10 520718.060081 5319730.8439 MDMin: 199 16:25:11 541516.824745 2259154.4035 MDMin: 200 16:25:13 628839.965405 4380660.3137 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: -335659.134706 Iterations: 26 Function evaluations: 52 Formation Energy: 171.26195880491287 Migration Energy: 483753.511384486 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:25:37 -235469.476860 109.4403 MDMin: 1 16:25:38 -229424.038616 13247.1589 MDMin: 2 16:25:39 27209478.744609 100078359.5625 MDMin: 3 16:25:40 58714688.616760 90456411189.4363 MDMin: 4 16:25:41 1583843.105933 38881865.7554 MDMin: 5 16:25:43 886427.471907 29075386.3587 MDMin: 6 16:25:44 772504.689968 10564548.1148 MDMin: 7 16:25:45 629194.741616 5226876.5105 MDMin: 8 16:25:46 689816.569052 15283601.2366 MDMin: 9 16:25:47 711732.735074 2993907.7293 MDMin: 10 16:25:49 680617.397618 11983304.3118 MDMin: 11 16:25:50 693120.607099 5965498.0479 MDMin: 12 16:25:51 663330.025353 4483339.4513 MDMin: 13 16:25:52 819831.402097 7644746.7391 MDMin: 14 16:25:54 824666.990433 7917031.1406 MDMin: 15 16:25:55 1198125.656644 2861036.8782 MDMin: 16 16:25:56 697847.778099 3416766.5282 MDMin: 17 16:25:57 1660949.813090 9265030.0912 MDMin: 18 16:25:58 693524.521895 7198990.4665 MDMin: 19 16:25:59 955213.829428 40283738.6211 MDMin: 20 16:26:01 854935.758328 3731818.0272 MDMin: 21 16:26:02 696484.607751 4991053.7863 MDMin: 22 16:26:03 1042862.237437 42878433.2948 MDMin: 23 16:26:04 798055.138877 15500440.5638 MDMin: 24 16:26:05 775758.049995 21447446.4362 MDMin: 25 16:26:07 734232.045915 2827376.9491 MDMin: 26 16:26:08 915715.908415 30190154.6752 MDMin: 27 16:26:09 898416.753797 10679994.1895 MDMin: 28 16:26:10 617692.062202 2921846.0411 MDMin: 29 16:26:11 598897.308601 3942162.4772 MDMin: 30 16:26:13 795366.279685 7037722.5777 MDMin: 31 16:26:14 858266.007656 3803216.2044 MDMin: 32 16:26:15 786382.291976 3247197.9207 MDMin: 33 16:26:16 825809.669953 18260488.8329 MDMin: 34 16:26:17 655476.611310 3497722.8850 MDMin: 35 16:26:19 768121.643454 17436190.4450 MDMin: 36 16:26:20 812911.142267 18609410.3399 MDMin: 37 16:26:21 880874.471335 4303021.0330 MDMin: 38 16:26:22 692803.598047 11977246.0944 MDMin: 39 16:26:23 839305.341065 21075366.7962 MDMin: 40 16:26:25 1482522.271693 115360575.6091 MDMin: 41 16:26:26 988388.825250 35374037.7918 MDMin: 42 16:26:27 853888.096303 6096735.3219 MDMin: 43 16:26:28 607032.295457 3450601.6461 MDMin: 44 16:26:29 731050.400822 16475995.3850 MDMin: 45 16:26:31 804685.074288 8091342.2338 MDMin: 46 16:26:32 710694.038507 3960216.1741 MDMin: 47 16:26:33 854123.963604 5617357.9696 MDMin: 48 16:26:34 706367.452988 12162189.3962 MDMin: 49 16:26:35 660560.028713 4307279.9992 MDMin: 50 16:26:37 755743.364897 1503372.6189 MDMin: 51 16:26:38 759610.684577 4683245.9521 MDMin: 52 16:26:40 722659.103751 9598336.0363 MDMin: 53 16:26:41 616468.076464 3992653.3860 MDMin: 54 16:26:42 999351.203972 15226431.2301 MDMin: 55 16:26:43 811641.405291 11902869.4677 MDMin: 56 16:26:44 827867.428760 21892992.3776 MDMin: 57 16:26:46 826417.811592 16771001.9852 MDMin: 58 16:26:47 878648.141176 14130474.5282 MDMin: 59 16:26:48 733223.292147 3787657.2400 MDMin: 60 16:26:49 698490.387328 2213375.3337 MDMin: 61 16:26:50 775990.735254 5137296.6551 MDMin: 62 16:26:51 855491.779314 19772901.1484 MDMin: 63 16:26:53 715140.742687 3296185.3005 MDMin: 64 16:26:54 911304.946676 9774025.3743 MDMin: 65 16:26:55 798764.400428 12874298.5266 MDMin: 66 16:26:56 1388767.163565 81170804.2420 MDMin: 67 16:26:57 677088.196969 4240583.0186 MDMin: 68 16:26:58 917262.347265 8563315.3771 MDMin: 69 16:27:00 680737.242751 2717565.6276 MDMin: 70 16:27:01 941144.858310 17445853.7007 MDMin: 71 16:27:02 939683.086097 14014618.3293 MDMin: 72 16:27:03 916457.391524 16890654.4001 MDMin: 73 16:27:04 653102.626097 2185975.5464 MDMin: 74 16:27:05 673567.514954 12019527.4152 MDMin: 75 16:27:06 816822.364369 7507442.0473 MDMin: 76 16:27:07 586803.432905 3748122.9488 MDMin: 77 16:27:09 818719.391029 9882380.2977 MDMin: 78 16:27:10 1016315.681841 13997307.8783 MDMin: 79 16:27:11 686826.208288 3275130.6230 MDMin: 80 16:27:12 737645.433163 10476293.6011 MDMin: 81 16:27:13 757733.971673 9304987.0962 MDMin: 82 16:27:14 1008002.091653 40540890.8026 MDMin: 83 16:27:16 956319.341012 6836857.2320 MDMin: 84 16:27:17 628303.956532 6279040.5456 MDMin: 85 16:27:18 811324.037479 5695712.9705 MDMin: 86 16:27:19 907004.004440 5483147.1430 MDMin: 87 16:27:20 1169007.806193 4964244.3003 MDMin: 88 16:27:21 885676.200603 10690488.5201 MDMin: 89 16:27:23 739926.250572 7731595.1265 MDMin: 90 16:27:24 799890.382998 3077984.0206 MDMin: 91 16:27:25 706289.587124 4590762.0388 MDMin: 92 16:27:26 842703.946502 16930936.3260 MDMin: 93 16:27:27 561920.933958 2330792.4850 MDMin: 94 16:27:28 959088.223956 16411531.6170 MDMin: 95 16:27:29 775127.692376 3917581.8627 MDMin: 96 16:27:30 894092.812422 34222267.7936 MDMin: 97 16:27:32 795635.579983 6136548.7932 MDMin: 98 16:27:33 884293.709506 14467117.1735 MDMin: 99 16:27:34 679242.448487 3965917.6398 MDMin: 100 16:27:37 616793.221343 2249427.3264 MDMin: 101 16:27:38 654427.752350 4522410.6495 MDMin: 102 16:27:39 683825.839715 7741314.3443 MDMin: 103 16:27:40 586230.116079 3185747.9890 MDMin: 104 16:27:41 791497.342087 2372129.5094 MDMin: 105 16:27:42 688197.801719 10094038.3615 MDMin: 106 16:27:44 686765.804725 4608414.7453 MDMin: 107 16:27:45 963035.131281 8727206.0311 MDMin: 108 16:27:46 1116973.064651 3347543.8897 MDMin: 109 16:27:47 810279.749717 12160882.4408 MDMin: 110 16:27:48 731803.570472 6377141.3373 MDMin: 111 16:27:49 1232629.024981 9185143.4741 MDMin: 112 16:27:50 842663.569090 6734995.6108 MDMin: 113 16:27:52 1062157.805002 9434962.1318 MDMin: 114 16:27:53 639429.931463 6090091.0372 MDMin: 115 16:27:55 1016417.612190 51930723.5513 MDMin: 116 16:27:56 982873.530414 22199246.9357 MDMin: 117 16:27:57 846339.696674 12873936.3435 MDMin: 118 16:27:58 725634.892015 3751706.6392 MDMin: 119 16:27:59 690233.391652 3317703.7535 MDMin: 120 16:28:00 883996.502254 22188609.4204 MDMin: 121 16:28:02 2201366.575539 363617583.8563 MDMin: 122 16:28:03 656897.789349 4458547.8336 MDMin: 123 16:28:04 781540.167230 9768700.9688 MDMin: 124 16:28:05 993543.843169 1826295.3011 MDMin: 125 16:28:06 683181.934688 15303223.4265 MDMin: 126 16:28:07 631465.900176 3498792.3076 MDMin: 127 16:28:09 733356.765535 11104166.4839 MDMin: 128 16:28:10 1311028.674367 2587908.7466 MDMin: 129 16:28:11 591075.375007 2844932.0399 MDMin: 130 16:28:12 696278.339181 4328751.9742 MDMin: 131 16:28:13 733417.402164 1667576.5552 MDMin: 132 16:28:15 2184180.725761 271570493.6378 MDMin: 133 16:28:17 798735.640659 23711940.0449 MDMin: 134 16:28:19 1263717.900328 26254592.3483 MDMin: 135 16:28:22 855398.363000 6837527.8074 MDMin: 136 16:28:24 799298.704495 3052847.3735 MDMin: 137 16:28:26 958969.291129 7919217.6586 MDMin: 138 16:28:29 946317.338226 6574669.1185 MDMin: 139 16:28:31 683101.888463 6384050.6427 MDMin: 140 16:28:33 820979.511149 4400254.4974 MDMin: 141 16:28:35 793791.970043 20711106.7080 MDMin: 142 16:28:38 752243.301233 15336120.3124 MDMin: 143 16:28:40 912426.367361 16324620.8500 MDMin: 144 16:28:42 841488.905435 7272498.5101 MDMin: 145 16:28:44 765218.392820 3443849.0844 MDMin: 146 16:28:46 976089.988516 41959974.0227 MDMin: 147 16:28:48 749957.023263 6341476.7906 MDMin: 148 16:28:51 611280.580536 4377006.4682 MDMin: 149 16:28:52 811828.085107 6215186.0121 MDMin: 150 16:28:56 845641.974871 13269884.9661 MDMin: 151 16:28:59 672714.750966 8286099.7839 MDMin: 152 16:29:01 942349.529410 24464314.9282 MDMin: 153 16:29:03 997053.614988 19802843.1804 MDMin: 154 16:29:04 932343.745455 8982799.0844 MDMin: 155 16:29:05 757296.596959 18607166.9769 MDMin: 156 16:29:06 680341.590223 9298140.0909 MDMin: 157 16:29:08 613119.533296 4086179.9645 MDMin: 158 16:29:09 727136.531184 8210409.5083 MDMin: 159 16:29:10 763258.642952 14521334.2785 MDMin: 160 16:29:11 660917.809784 6636082.3603 MDMin: 161 16:29:12 749287.961823 9941506.0344 MDMin: 162 16:29:13 868955.787871 2333651.4400 MDMin: 163 16:29:14 827400.595701 10869877.0728 MDMin: 164 16:29:15 770440.337932 4451608.2340 MDMin: 165 16:29:16 708158.069526 3955130.8489 MDMin: 166 16:29:18 724430.096658 3281420.5742 MDMin: 167 16:29:19 591174.337130 5977550.0108 MDMin: 168 16:29:20 770416.074047 3043385.7946 MDMin: 169 16:29:21 1198018.583594 59633175.7176 MDMin: 170 16:29:23 912632.888303 4561367.9338 MDMin: 171 16:29:25 782147.733997 10412902.3104 MDMin: 172 16:29:27 625222.257883 3182381.0914 MDMin: 173 16:29:29 854258.155672 7914043.1410 MDMin: 174 16:29:31 644044.135657 3528749.7834 MDMin: 175 16:29:34 900517.158703 9446656.8796 MDMin: 176 16:29:36 879905.793491 3584234.4731 MDMin: 177 16:29:38 929162.069949 19076927.6451 MDMin: 178 16:29:40 806606.510330 11062422.1527 MDMin: 179 16:29:43 603035.947218 6110914.7246 MDMin: 180 16:29:44 779579.192082 5304402.5749 MDMin: 181 16:29:47 662827.111085 1802890.7530 MDMin: 182 16:29:49 827744.289534 26007104.7791 MDMin: 183 16:29:51 1080489.459584 51249783.6287 MDMin: 184 16:29:53 695537.900323 7417606.7618 MDMin: 185 16:29:56 661435.683422 3455198.7722 MDMin: 186 16:29:58 1344508.880675 33986858.1078 MDMin: 187 16:30:00 958312.913282 3534095.8149 MDMin: 188 16:30:02 751088.868567 6629568.6074 MDMin: 189 16:30:04 773692.797897 7125664.1482 MDMin: 190 16:30:07 834336.117930 6912387.2861 MDMin: 191 16:30:09 738615.382078 10381152.2822 MDMin: 192 16:30:11 892586.367575 4793123.4063 MDMin: 193 16:30:13 664230.852321 5772320.4117 MDMin: 194 16:30:15 840233.235186 5315593.7729 MDMin: 195 16:30:18 719624.400936 6715602.2315 MDMin: 196 16:30:20 874318.884979 15523104.2697 MDMin: 197 16:30:22 718076.843453 13749866.4181 MDMin: 198 16:30:24 685243.134214 3491528.4383 MDMin: 199 16:30:26 1249686.866999 7712160.4834 MDMin: 200 16:30:29 1043555.124607 15776195.9033 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: -638463.766743 Iterations: 28 Function evaluations: 56 Formation Energy: 136.6164079066366 Migration Energy: 873969.7546656263 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 325093.56056294776, 238.47685922656092] [6, 483753.511384486, 171.26195880491287] [7, 873969.7546656263, 136.6164079066366] [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: [325093.56056294776, 483753.511384486] Fitting Results: (array([ 701693.00427121, -47074930.46353333]), 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: [483753.511384486, 873969.7546656263] Fitting Results: (array([ 1.53764463e+06, -2.27640481e+08]), 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: [325093.56056294776, 483753.511384486, 873969.7546656263] Fitting Results: (array([ 1076448.08603748, -99486607.96951877]), array([2.71048203e+10]), 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: [238.47685922656092, 171.26195880491287] Fitting Results: (array([ 78.93379889, 19942.88254269]), 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: [171.26195880491287, 136.6164079066366] Fitting Results: (array([ 77.69169142, 20211.17775552]), 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: [238.47685922656092, 171.26195880491287, 136.6164079066366] Fitting Results: (array([ 78.37696512, 20020.75898237]), array([0.05984152]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1537644.6251280382, 461196.5390905556] Vacancy Formation Energy: [77.6916914182297, 0.6852737055485107] 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" 1537644.6251280382 "source-unit" "eV" "source-std-uncert-value" 461196.5390905556 } "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" 1.4830337991006661 "source-unit" "angstrom" } "host-b" { "source-value" 1.4830337991006661 "source-unit" "angstrom" } "host-c" { "source-value" 2.4217840527319012 "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" [ "Co" ] } } { "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" 77.6916914182297 "source-unit" "eV" "source-std-uncert-value" 0.6852737055485107 } "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" 1.4830337991006661 "source-unit" "angstrom" } "host-b" { "source-value" 1.4830337991006661 "source-unit" "angstrom" } "host-c" { "source-value" 2.4217840527319012 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" -688.0076038844956 "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" 1.4830337991006661 "source-unit" "angstrom" } "reservoir-b" { "source-value" 1.4830337991006661 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.4217840527319012 "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" [ "Co" ] } } ]