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_000 hcp [1.484003033552075, 2.418639835623547] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:17:03 -85382.766099 105.4532 MDMin: 1 17:17:06 -78645.677121 16221.2054 MDMin: 2 17:17:07 9491164.606441 6628300312.2561 MDMin: 3 17:17:16 10267189.953691 9340974922.6443 MDMin: 4 17:17:22 9541698.133981 3848899489.7847 MDMin: 5 17:17:31 220930.492417 1268867.5780 MDMin: 6 17:17:39 709701.006808 20006531.2506 MDMin: 7 17:17:45 310770.856832 5414600.7990 MDMin: 8 17:17:50 361522.010432 12109025.2491 MDMin: 9 17:17:57 443358.293619 14844898.7576 MDMin: 10 17:18:02 284604.794320 4286433.0586 MDMin: 11 17:18:07 569249.316507 10216140.0962 MDMin: 12 17:18:12 342411.001283 5279810.0039 MDMin: 13 17:18:16 242457.839202 1370585.0411 MDMin: 14 17:18:20 422239.515873 13846203.8502 MDMin: 15 17:18:24 337972.391575 12115168.9651 MDMin: 16 17:18:29 193857.581269 676638.8359 MDMin: 17 17:18:33 313635.098184 2946597.0077 MDMin: 18 17:18:37 584024.597416 28118486.6987 MDMin: 19 17:18:39 297295.044020 4111388.5136 MDMin: 20 17:18:43 301516.642377 455273.2320 MDMin: 21 17:18:48 320377.982101 1840854.1986 MDMin: 22 17:18:52 320297.888917 2258383.8915 MDMin: 23 17:18:57 405368.054638 7300975.7789 MDMin: 24 17:19:00 271868.056456 3841474.2778 MDMin: 25 17:19:03 283194.793754 3011991.2800 MDMin: 26 17:19:07 377001.766666 4066386.2061 MDMin: 27 17:19:11 431212.751461 18134192.7898 MDMin: 28 17:19:15 246358.799728 2946947.3442 MDMin: 29 17:19:19 266628.951305 4727186.2795 MDMin: 30 17:19:22 281263.707271 2073200.9377 MDMin: 31 17:19:27 324212.992892 1694789.5884 MDMin: 32 17:19:31 435963.781276 6357128.3700 MDMin: 33 17:19:34 380670.158077 4858134.4385 MDMin: 34 17:19:35 574402.097521 18536964.3279 MDMin: 35 17:19:36 253495.213749 2172463.1450 MDMin: 36 17:19:37 235359.517774 1042718.2742 MDMin: 37 17:19:38 256710.715623 888065.9590 MDMin: 38 17:19:40 302600.664038 4072959.7324 MDMin: 39 17:19:43 304704.608810 5266080.1589 MDMin: 40 17:19:44 267207.798292 2209782.8703 MDMin: 41 17:19:46 265426.147739 1242881.2732 MDMin: 42 17:19:48 261579.619385 4197551.7998 MDMin: 43 17:19:49 239632.703275 2589352.5906 MDMin: 44 17:19:50 240914.036056 3291990.1520 MDMin: 45 17:19:50 306850.268322 3739648.9648 MDMin: 46 17:19:51 344511.044610 2291562.8052 MDMin: 47 17:19:52 278809.709565 1370105.7397 MDMin: 48 17:19:53 292283.123735 2418022.6513 MDMin: 49 17:19:54 251165.965198 3022319.7727 MDMin: 50 17:19:55 423636.493548 5758075.4078 MDMin: 51 17:19:56 407970.714793 2066976.2506 MDMin: 52 17:19:57 410425.942918 2614567.6474 MDMin: 53 17:19:57 231379.221089 2232581.4933 MDMin: 54 17:19:58 357755.628999 2936159.5162 MDMin: 55 17:19:59 290070.662708 2096936.5819 MDMin: 56 17:19:59 231223.197826 2082406.8757 MDMin: 57 17:20:00 370843.649026 3962424.6289 MDMin: 58 17:20:01 260295.837425 2916222.3012 MDMin: 59 17:20:02 257563.404954 2068108.4916 MDMin: 60 17:20:04 464059.774942 10087401.5870 MDMin: 61 17:20:06 324582.570828 7482982.4170 MDMin: 62 17:20:08 295219.162221 2700555.6607 MDMin: 63 17:20:10 289401.843093 1101084.3906 MDMin: 64 17:20:11 254959.316799 2772283.8792 MDMin: 65 17:20:13 605606.960033 29447621.3541 MDMin: 66 17:20:14 359578.624280 10980622.3282 MDMin: 67 17:20:15 402863.466416 9198954.8591 MDMin: 68 17:20:16 267753.874361 3748841.5954 MDMin: 69 17:20:18 337999.589360 5079409.3448 MDMin: 70 17:20:20 258896.707911 2348450.7986 MDMin: 71 17:20:21 403859.722892 11026647.6844 MDMin: 72 17:20:23 377523.309573 4063359.2957 MDMin: 73 17:20:25 236738.453198 1832133.5219 MDMin: 74 17:20:28 294519.626807 4177709.2103 MDMin: 75 17:20:30 228101.178488 1665703.9245 MDMin: 76 17:20:30 261869.264231 3321633.9407 MDMin: 77 17:20:32 239688.036953 1538743.0325 MDMin: 78 17:20:32 328606.644413 2880356.8355 MDMin: 79 17:20:34 375689.801003 2344405.7255 MDMin: 80 17:20:35 256141.349144 3910924.5908 MDMin: 81 17:20:36 316158.565799 3750107.5973 MDMin: 82 17:20:37 245623.531687 2572172.8088 MDMin: 83 17:20:38 408452.640985 3185245.8008 MDMin: 84 17:20:39 508836.980398 10669954.9997 MDMin: 85 17:20:40 322518.794871 4875853.2102 MDMin: 86 17:20:42 341941.985378 2756532.4288 MDMin: 87 17:20:43 285602.789367 1235951.3947 MDMin: 88 17:20:44 252619.633160 1262005.3178 MDMin: 89 17:20:45 359572.830372 4180714.3287 MDMin: 90 17:20:45 225211.375030 566634.5801 MDMin: 91 17:20:46 337787.650219 7300900.2693 MDMin: 92 17:20:47 323057.043763 2263079.0544 MDMin: 93 17:20:49 290994.671898 2834490.4432 MDMin: 94 17:20:50 343856.291228 1291868.5725 MDMin: 95 17:20:51 518789.340283 26122746.9243 MDMin: 96 17:20:52 287957.522694 3337130.8360 MDMin: 97 17:20:53 393881.029654 1399872.0335 MDMin: 98 17:20:54 422533.630621 5140944.4798 MDMin: 99 17:20:55 283757.656602 1871450.6192 MDMin: 100 17:20:56 291839.815353 2095676.2262 MDMin: 101 17:20:57 322830.051983 2350669.5815 MDMin: 102 17:20:58 289746.599365 1356462.9588 MDMin: 103 17:20:58 316941.667581 2316596.3063 MDMin: 104 17:21:00 307359.997756 7303258.7810 MDMin: 105 17:21:02 414687.066913 7756024.5717 MDMin: 106 17:21:04 238417.208512 5663614.4163 MDMin: 107 17:21:06 276882.341482 1366710.5775 MDMin: 108 17:21:09 274060.908138 1523519.0518 MDMin: 109 17:21:11 444321.621193 10446017.9248 MDMin: 110 17:21:12 419580.273615 11117211.7823 MDMin: 111 17:21:13 301106.725630 5187302.9635 MDMin: 112 17:21:13 301197.057032 2846205.1462 MDMin: 113 17:21:15 338920.239051 2824788.2380 MDMin: 114 17:21:15 253843.068533 2160659.4280 MDMin: 115 17:21:16 189144.966455 721566.0548 MDMin: 116 17:21:18 256584.921654 2375631.8700 MDMin: 117 17:21:19 291063.314576 1302323.9820 MDMin: 118 17:21:20 488377.030379 21665943.3751 MDMin: 119 17:21:21 397663.277661 15043655.1228 MDMin: 120 17:21:22 321909.662976 6412891.5117 MDMin: 121 17:21:24 276291.227089 853096.0919 MDMin: 122 17:21:25 474023.634755 12361326.0082 MDMin: 123 17:21:27 306017.628395 2783021.5308 MDMin: 124 17:21:28 249434.459418 1222472.8092 MDMin: 125 17:21:31 402391.299655 9595681.8238 MDMin: 126 17:21:33 239925.698794 1135468.8421 MDMin: 127 17:21:35 264405.980013 1240159.9726 MDMin: 128 17:21:36 299012.491596 3076319.8293 MDMin: 129 17:21:37 338859.117146 3839737.8152 MDMin: 130 17:21:39 285449.362118 1193072.5339 MDMin: 131 17:21:41 301321.499258 2374883.5399 MDMin: 132 17:21:44 414691.106358 14523660.6879 MDMin: 133 17:21:45 332184.997853 1273339.7525 MDMin: 134 17:21:46 313443.969902 3712111.0717 MDMin: 135 17:21:47 293441.109446 2925249.7310 MDMin: 136 17:21:48 572714.449227 27759312.3265 MDMin: 137 17:21:49 801396.504897 51089378.7022 MDMin: 138 17:21:50 217464.307118 895870.3370 MDMin: 139 17:21:51 292161.525922 1103214.1254 MDMin: 140 17:21:53 416708.962711 4485115.2557 MDMin: 141 17:21:54 606159.759488 31834665.7924 MDMin: 142 17:21:56 299840.793678 1832840.5238 MDMin: 143 17:21:57 327008.393575 4012936.9874 MDMin: 144 17:21:58 250722.149951 2330661.5345 MDMin: 145 17:21:59 311988.561199 3681267.3682 MDMin: 146 17:22:00 339494.493530 2980730.8873 MDMin: 147 17:22:00 305855.608017 3768075.7378 MDMin: 148 17:22:01 500843.655987 23839829.9579 MDMin: 149 17:22:02 234410.450976 1656933.7059 MDMin: 150 17:22:03 608355.710712 33811577.3400 MDMin: 151 17:22:04 337381.503760 7050745.9114 MDMin: 152 17:22:05 427150.501168 12529678.4683 MDMin: 153 17:22:06 427215.751538 3819930.7670 MDMin: 154 17:22:06 294253.174281 3518325.8154 MDMin: 155 17:22:07 328006.089041 4232324.9998 MDMin: 156 17:22:08 698669.418548 10148137.7364 MDMin: 157 17:22:09 484301.786604 14009965.0957 MDMin: 158 17:22:10 299247.466755 1961436.0921 MDMin: 159 17:22:10 212904.443992 1841295.5265 MDMin: 160 17:22:11 331548.223694 3106693.0009 MDMin: 161 17:22:12 361122.312272 4999685.3376 MDMin: 162 17:22:13 1056585.739738 94089694.2556 MDMin: 163 17:22:14 217771.770306 1531162.7866 MDMin: 164 17:22:15 337321.020179 6259966.8808 MDMin: 165 17:22:16 294842.311751 3393422.1417 MDMin: 166 17:22:17 350904.209821 4174238.1888 MDMin: 167 17:22:18 531165.144733 17861062.8718 MDMin: 168 17:22:19 448882.930816 12553279.8645 MDMin: 169 17:22:20 293829.883983 2948354.7364 MDMin: 170 17:22:21 453511.758849 18160755.6652 MDMin: 171 17:22:22 309810.411343 2154171.5997 MDMin: 172 17:22:23 363672.365021 8558895.2722 MDMin: 173 17:22:26 270769.238348 3131017.9357 MDMin: 174 17:22:29 342895.355556 3080785.0825 MDMin: 175 17:22:32 293438.457082 7337057.3172 MDMin: 176 17:22:34 412105.785722 11081123.1781 MDMin: 177 17:22:37 232430.413766 1272346.1738 MDMin: 178 17:22:38 235186.988289 1302931.4257 MDMin: 179 17:22:39 270314.742715 2312886.0322 MDMin: 180 17:22:40 428106.393717 5587386.1833 MDMin: 181 17:22:41 332225.483200 3738904.3251 MDMin: 182 17:22:42 331358.127254 7905997.9717 MDMin: 183 17:22:43 201224.896745 1436353.3388 MDMin: 184 17:22:44 387621.797856 7504249.7463 MDMin: 185 17:22:44 319684.133713 3589782.3064 MDMin: 186 17:22:45 403416.533332 2465073.1033 MDMin: 187 17:22:46 375387.924812 8706313.6112 MDMin: 188 17:22:47 252850.521958 2713275.5561 MDMin: 189 17:22:48 325607.872874 4494380.3325 MDMin: 190 17:22:49 943467.390717 71788394.0227 MDMin: 191 17:22:50 275560.753658 4566364.0417 MDMin: 192 17:22:51 313324.844878 1120751.7352 MDMin: 193 17:22:52 394900.285316 5659734.0245 MDMin: 194 17:22:53 283243.138081 2282622.0414 MDMin: 195 17:22:53 360350.579717 2880363.9698 MDMin: 196 17:22:55 400407.494659 2519303.6943 MDMin: 197 17:22:56 375477.941094 6352951.6027 MDMin: 198 17:22:56 249625.165021 2180678.7099 MDMin: 199 17:22:58 371824.074484 4202471.8218 MDMin: 200 17:22:59 309693.596888 2180116.8947 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: -212671.785663 Iterations: 25 Function evaluations: 50 Formation Energy: 238.85970461409306 Migration Energy: 298090.0791028892 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:23:17 -148058.253887 107.6830 MDMin: 1 17:23:18 -141395.399120 14998.2340 MDMin: 2 17:23:20 13035193.922163 270971916.4437 MDMin: 3 17:23:22 10761211.463645 7269125450.1695 MDMin: 4 17:23:25 1464385.218949 20503656.4448 MDMin: 5 17:23:30 591060.759069 11280677.7630 MDMin: 6 17:23:34 429346.975244 8110560.9345 MDMin: 7 17:23:36 531677.367441 9765543.8354 MDMin: 8 17:23:40 424649.267300 3346516.1267 MDMin: 9 17:23:43 449816.237437 2590302.4564 MDMin: 10 17:23:45 427330.483606 1387488.8772 MDMin: 11 17:23:49 584308.506349 7614820.6218 MDMin: 12 17:23:51 451304.886674 4434085.9868 MDMin: 13 17:23:54 390891.892500 6680823.0615 MDMin: 14 17:23:59 453214.881195 1850425.8314 MDMin: 15 17:24:02 606158.681203 6356883.2781 MDMin: 16 17:24:03 585549.793773 7189153.4280 MDMin: 17 17:24:04 340646.600453 1882600.2531 MDMin: 18 17:24:05 534486.903625 2325242.3176 MDMin: 19 17:24:06 570564.536248 8061051.0493 MDMin: 20 17:24:08 547464.647000 2072885.7704 MDMin: 21 17:24:09 575784.563347 22141083.8670 MDMin: 22 17:24:11 633242.535258 15448126.1937 MDMin: 23 17:24:13 540803.888718 5077747.3982 MDMin: 24 17:24:15 489142.218234 3447050.2468 MDMin: 25 17:24:17 493799.197734 6259851.2538 MDMin: 26 17:24:19 453754.744776 3909818.5831 MDMin: 27 17:24:20 401523.274181 7523726.8813 MDMin: 28 17:24:21 877235.405276 49027737.8631 MDMin: 29 17:24:22 452728.204619 4453321.0712 MDMin: 30 17:24:23 638011.110056 12192555.3481 MDMin: 31 17:24:26 489104.672554 11772991.9538 MDMin: 32 17:24:29 418836.357735 2568559.3071 MDMin: 33 17:24:32 586524.545395 10217171.5804 MDMin: 34 17:24:36 412047.209390 8251248.0970 MDMin: 35 17:24:38 412529.264638 1828920.8091 MDMin: 36 17:24:39 407044.265921 4551991.8536 MDMin: 37 17:24:41 525357.479184 4040275.2284 MDMin: 38 17:24:43 502556.106412 3469056.6633 MDMin: 39 17:24:46 561050.831839 916084.6421 MDMin: 40 17:24:49 532925.630946 1617723.5846 MDMin: 41 17:24:51 478818.311402 6214930.2532 MDMin: 42 17:24:53 494908.752980 2864504.1025 MDMin: 43 17:24:57 460459.413169 5621075.5230 MDMin: 44 17:25:00 1309637.473936 135125260.3636 MDMin: 45 17:25:03 530148.147899 2851668.7831 MDMin: 46 17:25:06 975717.652477 45936342.4534 MDMin: 47 17:25:10 542323.188745 6955563.3901 MDMin: 48 17:25:13 513637.324567 10832565.1587 MDMin: 49 17:25:15 743924.649274 31136572.0594 MDMin: 50 17:25:16 400966.619742 3639181.5947 MDMin: 51 17:25:19 399452.265905 3295458.4499 MDMin: 52 17:25:22 486710.523124 3198731.1000 MDMin: 53 17:25:25 359074.129705 2616427.6437 MDMin: 54 17:25:27 440563.401813 2667113.6997 MDMin: 55 17:25:30 803481.060445 11050837.4140 MDMin: 56 17:25:31 421293.927711 4425773.7521 MDMin: 57 17:25:32 606768.369914 22091840.1220 MDMin: 58 17:25:33 623146.956239 15272358.9269 MDMin: 59 17:25:35 434862.120751 3947743.4199 MDMin: 60 17:25:37 728602.703956 20323961.8786 MDMin: 61 17:25:41 488008.095336 5184116.5538 MDMin: 62 17:25:43 725172.732552 21125690.1403 MDMin: 63 17:25:44 440344.500829 3744198.9601 MDMin: 64 17:25:45 471414.130664 9687686.8953 MDMin: 65 17:25:47 488938.334226 4999535.7580 MDMin: 66 17:25:48 618719.330158 3229580.1316 MDMin: 67 17:25:50 369595.653923 2168584.6601 MDMin: 68 17:25:51 506049.699386 3298433.6489 MDMin: 69 17:25:52 485021.832989 8703643.2717 MDMin: 70 17:25:55 386801.634318 2656064.7306 MDMin: 71 17:25:56 484436.932092 1183448.6631 MDMin: 72 17:25:58 534715.262680 11906765.6352 MDMin: 73 17:26:00 766592.126820 28756208.8582 MDMin: 74 17:26:01 484175.560607 10904896.2029 MDMin: 75 17:26:03 429051.551900 2313308.9417 MDMin: 76 17:26:05 579266.749702 2588920.3113 MDMin: 77 17:26:08 419996.474373 1758389.0716 MDMin: 78 17:26:09 594399.143788 2587486.6203 MDMin: 79 17:26:12 506364.816106 4879901.7038 MDMin: 80 17:26:15 513182.896706 1064564.4430 MDMin: 81 17:26:18 433464.414190 2864676.0009 MDMin: 82 17:26:20 419593.189695 2159334.0594 MDMin: 83 17:26:21 390868.567112 1762096.2215 MDMin: 84 17:26:22 446297.860626 3470869.3616 MDMin: 85 17:26:23 484164.806582 3431359.3919 MDMin: 86 17:26:26 355751.619104 5115699.4422 MDMin: 87 17:26:28 438559.648298 2737459.8867 MDMin: 88 17:26:29 651308.929866 3103062.2559 MDMin: 89 17:26:30 458002.436106 6173104.2638 MDMin: 90 17:26:32 522365.717442 6865361.8647 MDMin: 91 17:26:35 484765.666410 4396076.1486 MDMin: 92 17:26:38 413843.350399 3236334.0935 MDMin: 93 17:26:40 550151.917428 3998740.8120 MDMin: 94 17:26:42 546600.168523 4035638.5857 MDMin: 95 17:26:44 519941.208411 6052276.1737 MDMin: 96 17:26:45 837545.575463 37884257.7240 MDMin: 97 17:26:47 534036.109199 6733636.1990 MDMin: 98 17:26:48 444074.478418 3398931.7468 MDMin: 99 17:26:49 373751.995660 2985395.2645 MDMin: 100 17:26:50 608124.090245 4569707.4695 MDMin: 101 17:26:51 677662.880096 20015539.5724 MDMin: 102 17:26:53 478293.282713 3428340.0892 MDMin: 103 17:26:54 459571.074251 8180756.4307 MDMin: 104 17:26:56 494275.209422 3361528.0269 MDMin: 105 17:26:57 608665.430185 3082437.0132 MDMin: 106 17:26:59 541982.301815 10062029.0137 MDMin: 107 17:27:00 674721.541596 22260138.0747 MDMin: 108 17:27:01 455092.770529 2971967.8851 MDMin: 109 17:27:03 392087.198281 6412058.1512 MDMin: 110 17:27:05 540064.808021 5190904.9857 MDMin: 111 17:27:07 419342.657079 6005475.2848 MDMin: 112 17:27:08 497193.450486 2629932.2913 MDMin: 113 17:27:09 577697.980951 3066906.5956 MDMin: 114 17:27:10 524971.712827 6470095.1477 MDMin: 115 17:27:11 554393.638560 8490503.7545 MDMin: 116 17:27:13 481679.636108 1406150.7236 MDMin: 117 17:27:14 567279.818584 3199006.1525 MDMin: 118 17:27:15 446427.523696 2921772.9691 MDMin: 119 17:27:17 529359.576961 3661290.2098 MDMin: 120 17:27:19 427736.230285 2378529.8598 MDMin: 121 17:27:20 500835.916468 1718246.7253 MDMin: 122 17:27:22 542875.647085 6292742.3211 MDMin: 123 17:27:24 393383.468529 3638972.7594 MDMin: 124 17:27:25 533213.762388 2380665.4468 MDMin: 125 17:27:26 368542.025055 4025240.3775 MDMin: 126 17:27:27 408327.425843 1832547.6079 MDMin: 127 17:27:28 474581.300724 2879347.5638 MDMin: 128 17:27:29 535908.738903 4499225.0901 MDMin: 129 17:27:30 476800.459974 2935547.4921 MDMin: 130 17:27:31 593598.826344 4308480.1194 MDMin: 131 17:27:32 473863.715916 2051495.5542 MDMin: 132 17:27:33 524522.257683 4491750.7126 MDMin: 133 17:27:34 417000.613375 1855283.4098 MDMin: 134 17:27:35 384418.040770 3279297.0574 MDMin: 135 17:27:36 401578.663046 3808743.7353 MDMin: 136 17:27:37 564780.270953 4385190.1469 MDMin: 137 17:27:38 611419.056303 3204212.8867 MDMin: 138 17:27:38 473046.172290 2906920.0012 MDMin: 139 17:27:39 506849.681569 10978548.6779 MDMin: 140 17:27:40 562128.218516 15610724.5140 MDMin: 141 17:27:41 394017.112989 1718821.6637 MDMin: 142 17:27:42 502407.328139 3815294.2743 MDMin: 143 17:27:43 381877.499265 1389768.3088 MDMin: 144 17:27:44 947875.991864 16047591.0727 MDMin: 145 17:27:45 837706.137349 25114109.6886 MDMin: 146 17:27:46 400749.775523 3547206.4239 MDMin: 147 17:27:47 905731.547217 5095435.0609 MDMin: 148 17:27:48 480248.751254 3212611.5462 MDMin: 149 17:27:49 634876.953779 6947335.7156 MDMin: 150 17:27:50 460801.227161 1734003.5917 MDMin: 151 17:27:51 429098.865212 4791451.3949 MDMin: 152 17:27:52 461619.608422 2167429.3243 MDMin: 153 17:27:53 499128.581643 2957501.9621 MDMin: 154 17:27:54 409157.363970 4181908.8014 MDMin: 155 17:27:55 545495.338493 2567374.4381 MDMin: 156 17:27:56 732939.928057 14712339.8526 MDMin: 157 17:27:57 425596.332803 3191451.7373 MDMin: 158 17:27:57 445421.919702 6453892.4178 MDMin: 159 17:27:58 442172.768740 2130947.4231 MDMin: 160 17:27:59 462835.304009 756476.8838 MDMin: 161 17:28:00 630635.077041 19622913.3379 MDMin: 162 17:28:01 508852.890077 3889367.2689 MDMin: 163 17:28:02 576623.802480 12082056.8624 MDMin: 164 17:28:03 518652.314666 7423456.8160 MDMin: 165 17:28:04 874242.340970 25914284.5503 MDMin: 166 17:28:06 425595.994726 2875666.3392 MDMin: 167 17:28:08 475178.788272 12157238.5722 MDMin: 168 17:28:10 806185.794530 2069039.6262 MDMin: 169 17:28:13 423042.873481 3407672.8603 MDMin: 170 17:28:15 465753.398345 3529104.1239 MDMin: 171 17:28:16 723142.313142 8193299.8448 MDMin: 172 17:28:18 487207.680032 8055240.7073 MDMin: 173 17:28:19 562330.253693 6740400.5806 MDMin: 174 17:28:20 486815.820403 2216844.1727 MDMin: 175 17:28:21 434622.579849 4787858.6144 MDMin: 176 17:28:22 541982.151374 2919464.3317 MDMin: 177 17:28:24 435275.847461 4427765.9332 MDMin: 178 17:28:25 462135.612713 4289380.7588 MDMin: 179 17:28:28 456775.561985 3553364.5041 MDMin: 180 17:28:30 517171.588473 6082538.4127 MDMin: 181 17:28:31 405660.773778 1597689.4405 MDMin: 182 17:28:32 602606.158023 20509252.7855 MDMin: 183 17:28:33 1125198.498897 14311558.3734 MDMin: 184 17:28:34 759291.536334 20217697.5892 MDMin: 185 17:28:35 670029.677967 15421159.7078 MDMin: 186 17:28:36 387190.967144 2658465.7784 MDMin: 187 17:28:37 944811.633240 22245443.2114 MDMin: 188 17:28:38 685362.463256 5459086.5065 MDMin: 189 17:28:39 470897.789285 4298337.0898 MDMin: 190 17:28:40 723442.456846 3051358.4772 MDMin: 191 17:28:41 462044.136104 5511761.8111 MDMin: 192 17:28:42 390760.622789 1532394.1480 MDMin: 193 17:28:43 691401.074739 32552626.5259 MDMin: 194 17:28:44 401187.637982 5011169.4702 MDMin: 195 17:28:45 667143.386253 5129850.9263 MDMin: 196 17:28:46 773006.293588 2965302.3604 MDMin: 197 17:28:47 635365.731644 14178874.0789 MDMin: 198 17:28:48 459603.501839 1800839.0077 MDMin: 199 17:28:49 535046.761769 3926162.9209 MDMin: 200 17:28:50 617508.235828 7088704.5388 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: -394990.692528 Iterations: 28 Function evaluations: 56 Formation Energy: 171.56448694883147 Migration Energy: 543085.1240449899 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:29:36 -235469.792643 109.6111 MDMin: 1 17:29:38 -229120.620143 14405.2353 MDMin: 2 17:29:40 29340472.529797 7386203317.0812 MDMin: 3 17:29:41 20255354.158853 28598356562.6003 MDMin: 4 17:29:43 4440072.349693 242802732.9925 MDMin: 5 17:29:44 696664.016867 3570614.2404 MDMin: 6 17:29:45 835892.564120 4565412.5632 MDMin: 7 17:29:47 674444.869625 15738761.6937 MDMin: 8 17:29:48 825874.936080 4485659.0421 MDMin: 9 17:29:50 733218.514496 14882004.4087 MDMin: 10 17:29:51 961907.909182 14704922.5724 MDMin: 11 17:29:53 1095103.727612 37592698.7196 MDMin: 12 17:29:54 728276.153930 20510727.5740 MDMin: 13 17:29:55 620108.398035 5360939.6685 MDMin: 14 17:29:57 1061839.439143 17945177.1685 MDMin: 15 17:29:58 689687.228565 12276212.9774 MDMin: 16 17:30:00 776997.731415 4987289.2434 MDMin: 17 17:30:01 799528.588338 10478195.0136 MDMin: 18 17:30:03 1096614.718508 5601880.4270 MDMin: 19 17:30:04 558672.284259 7473200.5807 MDMin: 20 17:30:05 706223.816476 5493360.9015 MDMin: 21 17:30:07 1172308.846651 47700620.6327 MDMin: 22 17:30:08 677829.398338 4316082.9637 MDMin: 23 17:30:09 671950.009923 4621021.0604 MDMin: 24 17:30:11 635199.348572 2815203.7763 MDMin: 25 17:30:13 816314.216174 13218172.7091 MDMin: 26 17:30:14 862184.215454 9435549.8120 MDMin: 27 17:30:15 945737.958216 39570072.9839 MDMin: 28 17:30:17 1228403.883834 82551707.5597 MDMin: 29 17:30:18 750240.159460 7014993.4881 MDMin: 30 17:30:19 654556.729574 6721131.3327 MDMin: 31 17:30:21 903104.943382 8919581.8492 MDMin: 32 17:30:23 685047.839420 15600189.9860 MDMin: 33 17:30:24 642562.677171 4235127.9662 MDMin: 34 17:30:25 871806.062524 3082598.8157 MDMin: 35 17:30:26 806265.494011 6018354.0658 MDMin: 36 17:30:28 950009.049732 16381947.6120 MDMin: 37 17:30:30 888718.486489 8871417.2815 MDMin: 38 17:30:32 806073.445466 13449144.6150 MDMin: 39 17:30:34 545870.830097 3647279.6482 MDMin: 40 17:30:35 699210.673145 4856821.2047 MDMin: 41 17:30:36 661283.239133 2312670.7966 MDMin: 42 17:30:38 818672.363589 12822728.1333 MDMin: 43 17:30:39 1051145.443750 31943203.6052 MDMin: 44 17:30:40 898192.149898 13100551.3976 MDMin: 45 17:30:41 773352.589400 6074161.4734 MDMin: 46 17:30:43 991653.525841 44473096.5314 MDMin: 47 17:30:44 851715.644680 5451121.2987 MDMin: 48 17:30:45 589818.016676 2897990.3159 MDMin: 49 17:30:47 978212.671506 13342631.6350 MDMin: 50 17:30:48 718572.395086 2966721.4096 MDMin: 51 17:30:49 690133.673616 4086395.9854 MDMin: 52 17:30:51 602437.824100 3455195.2622 MDMin: 53 17:30:52 846708.031705 3377138.7787 MDMin: 54 17:30:53 1205378.038117 16100147.9291 MDMin: 55 17:30:54 805926.183457 5289234.7456 MDMin: 56 17:30:56 672954.723728 13289484.7359 MDMin: 57 17:30:57 1097317.099900 38914061.5004 MDMin: 58 17:30:58 923457.772532 5410945.4960 MDMin: 59 17:30:59 1046928.654509 23432826.2042 MDMin: 60 17:31:01 728524.151640 4451489.8320 MDMin: 61 17:31:02 744785.890862 13301698.0596 MDMin: 62 17:31:03 789063.240860 4633890.0403 MDMin: 63 17:31:05 895531.635329 9770966.1792 MDMin: 64 17:31:08 1416627.876987 48588233.1369 MDMin: 65 17:31:10 762468.882969 7810917.2155 MDMin: 66 17:31:12 852870.517623 4458669.2641 MDMin: 67 17:31:13 662123.196410 2142391.3511 MDMin: 68 17:31:14 661960.509559 6468503.0270 MDMin: 69 17:31:16 693979.250449 1868499.7505 MDMin: 70 17:31:17 1034568.151113 6048077.4016 MDMin: 71 17:31:18 665609.712057 4488983.2341 MDMin: 72 17:31:20 965600.489623 3559197.3403 MDMin: 73 17:31:21 728781.971807 9179355.3936 MDMin: 74 17:31:22 725932.098168 8659408.8076 MDMin: 75 17:31:24 797247.622473 22227502.0446 MDMin: 76 17:31:25 697599.701785 6485170.5604 MDMin: 77 17:31:26 981952.042419 11116913.1865 MDMin: 78 17:31:28 838329.459186 12020632.9533 MDMin: 79 17:31:30 584785.302300 2121642.9793 MDMin: 80 17:31:33 932251.127750 7654814.0440 MDMin: 81 17:31:36 1018552.252483 39217694.9775 MDMin: 82 17:31:39 746715.467526 2943261.6285 MDMin: 83 17:31:42 887586.280772 25468289.7949 MDMin: 84 17:31:44 1011762.925272 38231171.3780 MDMin: 85 17:31:45 718334.552208 3049656.9464 MDMin: 86 17:31:48 775868.202172 4481010.9142 MDMin: 87 17:31:50 1545965.189604 116845761.8579 MDMin: 88 17:31:53 741119.600574 13041629.8617 MDMin: 89 17:31:55 837420.074756 8718023.1501 MDMin: 90 17:31:57 713863.218188 4879496.9744 MDMin: 91 17:31:59 688550.153999 4303263.3614 MDMin: 92 17:32:02 889143.149253 8270202.8083 MDMin: 93 17:32:04 838743.435615 11932363.9151 MDMin: 94 17:32:06 921032.109989 7699572.8458 MDMin: 95 17:32:07 740571.775661 7697143.8205 MDMin: 96 17:32:08 725412.680832 3112650.9291 MDMin: 97 17:32:10 702092.922554 10882218.9261 MDMin: 98 17:32:11 631536.011666 4082937.4102 MDMin: 99 17:32:12 942146.047043 24514543.9347 MDMin: 100 17:32:14 779047.761240 9166856.1603 MDMin: 101 17:32:15 890875.947515 4279643.7717 MDMin: 102 17:32:17 757842.614787 8005459.0956 MDMin: 103 17:32:18 814584.220156 18028754.4133 MDMin: 104 17:32:20 584466.079492 8047972.6117 MDMin: 105 17:32:21 678482.137841 5557762.5683 MDMin: 106 17:32:23 786414.103855 5065918.4670 MDMin: 107 17:32:24 907280.049348 33425272.0786 MDMin: 108 17:32:25 839161.594681 13931137.1634 MDMin: 109 17:32:27 640890.735289 4102768.4121 MDMin: 110 17:32:28 628595.298268 2709355.0840 MDMin: 111 17:32:30 776186.417809 9697965.6507 MDMin: 112 17:32:31 801349.823818 14037638.6709 MDMin: 113 17:32:33 643931.973149 1498063.5366 MDMin: 114 17:32:35 681542.618137 4992574.7954 MDMin: 115 17:32:38 691619.561823 3283850.1300 MDMin: 116 17:32:41 642505.332705 6270325.6000 MDMin: 117 17:32:42 958954.301955 19886056.5055 MDMin: 118 17:32:45 605804.940952 11479811.5207 MDMin: 119 17:32:47 770044.281498 8970545.2208 MDMin: 120 17:32:48 761469.029930 7685302.6160 MDMin: 121 17:32:49 977303.240332 5946960.6323 MDMin: 122 17:32:51 803035.368211 3171239.9426 MDMin: 123 17:32:52 647610.490488 8475455.2630 MDMin: 124 17:32:54 1265191.089904 15598981.0602 MDMin: 125 17:32:56 1256333.431405 97987986.3332 MDMin: 126 17:32:57 705694.609526 10656267.6056 MDMin: 127 17:32:59 727462.156732 14784574.7275 MDMin: 128 17:33:00 951745.139778 10930507.9612 MDMin: 129 17:33:02 943195.033808 22504910.1054 MDMin: 130 17:33:03 1004683.779607 23588388.6951 MDMin: 131 17:33:05 747632.706360 6612240.5623 MDMin: 132 17:33:06 788145.852195 14694470.3848 MDMin: 133 17:33:08 711254.862488 3644697.3075 MDMin: 134 17:33:09 558125.019711 3108966.4504 MDMin: 135 17:33:11 704903.317425 2477089.4603 MDMin: 136 17:33:12 1083599.578194 2585131.8581 MDMin: 137 17:33:14 1276122.117601 32999279.4104 MDMin: 138 17:33:15 854656.007217 4010583.1815 MDMin: 139 17:33:17 808893.013225 2598959.4873 MDMin: 140 17:33:19 738704.135428 5570929.7656 MDMin: 141 17:33:21 862583.388970 14887894.0859 MDMin: 142 17:33:23 835321.569808 5010684.2012 MDMin: 143 17:33:26 615574.199226 3794986.3203 MDMin: 144 17:33:28 560779.623746 2678086.1249 MDMin: 145 17:33:29 871101.820143 13386484.1451 MDMin: 146 17:33:31 1179290.994320 29691148.7215 MDMin: 147 17:33:32 663355.887720 8006945.8205 MDMin: 148 17:33:34 563523.061424 5064541.1347 MDMin: 149 17:33:35 735699.143328 3657287.5985 MDMin: 150 17:33:36 715207.694012 2912117.6424 MDMin: 151 17:33:38 627274.477809 2545557.9183 MDMin: 152 17:33:39 649919.386186 3759899.1752 MDMin: 153 17:33:40 585172.990040 2838456.6093 MDMin: 154 17:33:42 666552.944221 10258345.7375 MDMin: 155 17:33:43 759027.294125 3969241.6512 MDMin: 156 17:33:45 751554.318901 6069253.2426 MDMin: 157 17:33:46 842919.199482 5275206.2595 MDMin: 158 17:33:47 767688.184497 9789497.4365 MDMin: 159 17:33:48 809356.095438 17608182.9711 MDMin: 160 17:33:50 683829.810917 4759114.9444 MDMin: 161 17:33:51 644375.875449 4229767.8948 MDMin: 162 17:33:53 1102899.243201 6536991.1105 MDMin: 163 17:33:54 871182.858310 8048661.4992 MDMin: 164 17:33:57 670875.634736 5343577.6591 MDMin: 165 17:33:59 776139.960957 11678717.5026 MDMin: 166 17:34:01 1248866.137874 84930918.7530 MDMin: 167 17:34:03 658945.654584 3563154.9001 MDMin: 168 17:34:05 619693.591881 4872453.1154 MDMin: 169 17:34:07 693160.874067 5702404.0481 MDMin: 170 17:34:08 831810.193340 23422632.0801 MDMin: 171 17:34:10 769217.557997 5927554.0565 MDMin: 172 17:34:11 973607.620076 4065661.5937 MDMin: 173 17:34:13 807271.925043 3926330.9579 MDMin: 174 17:34:15 766899.715750 9559275.0747 MDMin: 175 17:34:16 984369.907936 39900892.6285 MDMin: 176 17:34:18 739124.142570 2390418.5333 MDMin: 177 17:34:20 963884.254693 5625847.8287 MDMin: 178 17:34:22 771991.398470 8278617.3136 MDMin: 179 17:34:24 831571.158067 7676195.6834 MDMin: 180 17:34:25 636141.589027 2516275.7972 MDMin: 181 17:34:26 899197.465344 4139073.1229 MDMin: 182 17:34:27 629020.995998 8184710.3009 MDMin: 183 17:34:29 713893.760333 5007727.6030 MDMin: 184 17:34:30 621676.090899 7373329.6601 MDMin: 185 17:34:32 892643.144648 22211465.2547 MDMin: 186 17:34:33 732728.027611 15964850.2661 MDMin: 187 17:34:35 734417.102623 14155520.0731 MDMin: 188 17:34:36 784775.339731 2975670.9045 MDMin: 189 17:34:37 832216.339925 1818734.7334 MDMin: 190 17:34:38 754771.458594 2149875.8915 MDMin: 191 17:34:40 960464.027023 17738843.1937 MDMin: 192 17:34:41 772180.501601 7735897.4387 MDMin: 193 17:34:42 660790.086154 6552384.9648 MDMin: 194 17:34:43 634198.539161 2496834.4037 MDMin: 195 17:34:45 892669.530756 24064315.9772 MDMin: 196 17:34:46 1120709.801374 51236485.9429 MDMin: 197 17:34:47 1093147.888548 4089327.6489 MDMin: 198 17:34:49 1190819.951716 38198773.2198 MDMin: 199 17:34:50 853977.864818 7226773.8380 MDMin: 200 17:34:52 895711.437760 5888968.1794 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: -581742.246219 Iterations: 27 Function evaluations: 54 Formation Energy: 136.7210036930046 Migration Energy: 817248.6975193772 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 298090.0791028892, 238.85970461409306] [6, 543085.1240449899, 171.56448694883147] [7, 817248.6975193772, 136.7210036930046] [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: [298090.0791028892, 543085.1240449899] Fitting Results: (array([ 879616.77918524, -72690837.51029362]), 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: [543085.1240449899, 817248.6975193772] Fitting Results: (array([ 1.28354265e+06, -1.59938825e+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: [298090.0791028892, 543085.1240449899, 817248.6975193772] Fitting Results: (array([ 1060695.76592191, -98015786.83779164]), array([6.32830763e+09]), 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: [238.85970461409306, 171.56448694883147] Fitting Results: (array([ 79.12600114, 19966.71293365]), 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: [171.56448694883147, 136.7210036930046] Fitting Results: (array([ 77.45964634, 20326.64557053]), 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: [238.85970461409306, 171.56448694883147, 136.7210036930046] Fitting Results: (array([ 78.37897833, 20071.18841791]), array([0.10770087]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1283542.6492553428, 222846.88333343156] Vacancy Formation Energy: [77.45964634451168, 0.9193319896296401] 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" 1283542.6492553428 "source-unit" "eV" "source-std-uncert-value" 222846.88333343156 } "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" 1.484003033552075 "source-unit" "angstrom" } "host-b" { "source-value" 1.4840030335520749 "source-unit" "angstrom" } "host-c" { "source-value" 2.418639835623547 "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" 77.45964634451168 "source-unit" "eV" "source-std-uncert-value" 0.9193319896296401 } "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" 1.484003033552075 "source-unit" "angstrom" } "host-b" { "source-value" 1.4840030335520749 "source-unit" "angstrom" } "host-c" { "source-value" 2.418639835623547 "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" -688.009262201061 "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" 1.484003033552075 "source-unit" "angstrom" } "reservoir-b" { "source-value" 1.4840030335520749 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.418639835623547 "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" ] } } ]