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 Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 sc [2.6012959331274033] Cell Size Min: 6 Cell Size Max: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Calculating Size 6 ... [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 13:28:11 -46.604109 16.3285 MDMin: 1 13:28:15 -54.138065 52.2488 MDMin: 2 13:28:19 493.129998 2094.3743 MDMin: 3 13:28:23 1903.369985 4467.7439 MDMin: 4 13:28:27 1389.723885 3654.5156 MDMin: 5 13:28:31 2236.607987 3515.1669 MDMin: 6 13:28:33 541.978598 2614.4304 MDMin: 7 13:28:36 601.478119 1439.9995 MDMin: 8 13:28:39 516.757792 1032.9743 MDMin: 9 13:28:44 495.225195 1867.1170 MDMin: 10 13:28:49 455.038238 1055.8711 MDMin: 11 13:28:53 383.929692 994.6131 MDMin: 12 13:28:58 451.920766 1508.4766 MDMin: 13 13:29:02 526.501528 769.0513 MDMin: 14 13:29:06 473.609277 1269.2903 MDMin: 15 13:29:08 832.527642 4548.2422 MDMin: 16 13:29:09 518.961356 3279.1893 MDMin: 17 13:29:10 468.509385 1454.1716 MDMin: 18 13:29:12 554.685052 1485.9225 MDMin: 19 13:29:13 381.150362 1113.3863 MDMin: 20 13:29:14 324.999857 1694.9229 MDMin: 21 13:29:17 486.048693 851.6006 MDMin: 22 13:29:19 348.401642 966.9057 MDMin: 23 13:29:21 375.588403 1209.8876 MDMin: 24 13:29:22 408.353235 759.5346 MDMin: 25 13:29:23 479.828462 1305.8088 MDMin: 26 13:29:24 476.521589 1578.8634 MDMin: 27 13:29:26 483.353446 1327.6117 MDMin: 28 13:29:27 556.587555 1564.0860 MDMin: 29 13:29:28 401.769510 1403.5040 MDMin: 30 13:29:29 292.926374 914.8711 MDMin: 31 13:29:30 502.835318 1627.5808 MDMin: 32 13:29:32 332.415835 931.9850 MDMin: 33 13:29:33 507.012871 1353.6693 MDMin: 34 13:29:34 427.874977 1861.0803 MDMin: 35 13:29:35 427.372877 783.2370 MDMin: 36 13:29:37 531.914181 1280.2079 MDMin: 37 13:29:38 354.462088 1239.9406 MDMin: 38 13:29:39 506.060537 555.0863 MDMin: 39 13:29:40 256.309977 854.6783 MDMin: 40 13:29:42 346.522607 994.8267 MDMin: 41 13:29:43 377.562753 964.1863 MDMin: 42 13:29:46 362.029612 737.2544 MDMin: 43 13:29:49 298.363911 1839.7728 MDMin: 44 13:29:51 281.565869 573.0257 MDMin: 45 13:29:52 444.583338 1116.1895 MDMin: 46 13:29:55 620.659789 1954.0104 MDMin: 47 13:29:58 361.480249 1094.3954 MDMin: 48 13:30:01 435.223911 1990.9905 MDMin: 49 13:30:03 394.765294 1672.0711 MDMin: 50 13:30:04 535.426863 1627.1713 MDMin: 51 13:30:06 442.771289 1357.8460 MDMin: 52 13:30:08 459.796862 2009.8906 MDMin: 53 13:30:09 340.012432 2060.5121 MDMin: 54 13:30:10 394.577115 1031.3755 MDMin: 55 13:30:11 498.315074 1223.8398 MDMin: 56 13:30:13 455.968295 837.3816 MDMin: 57 13:30:14 278.784413 708.1633 MDMin: 58 13:30:15 329.024282 1307.2940 MDMin: 59 13:30:16 567.372589 1561.8222 MDMin: 60 13:30:17 665.372660 3769.8609 MDMin: 61 13:30:19 396.187607 1270.9641 MDMin: 62 13:30:20 689.082062 3180.1885 MDMin: 63 13:30:21 313.782314 880.2176 MDMin: 64 13:30:22 327.857145 819.1892 MDMin: 65 13:30:23 325.141272 1423.2219 MDMin: 66 13:30:24 394.737384 1792.2987 MDMin: 67 13:30:26 490.345783 1760.0361 MDMin: 68 13:30:27 503.794976 1183.2462 MDMin: 69 13:30:28 636.587915 2625.4369 MDMin: 70 13:30:29 471.859134 884.2007 MDMin: 71 13:30:30 374.153227 1062.4235 MDMin: 72 13:30:32 498.211001 1263.4434 MDMin: 73 13:30:33 287.794385 1224.6556 MDMin: 74 13:30:34 508.879667 1783.5667 MDMin: 75 13:30:35 488.605747 1069.9804 MDMin: 76 13:30:36 616.202180 1415.7156 MDMin: 77 13:30:38 330.450201 810.9252 MDMin: 78 13:30:39 569.009345 3377.8349 MDMin: 79 13:30:40 469.511153 903.8289 MDMin: 80 13:30:41 269.294584 999.3367 MDMin: 81 13:30:42 418.252646 1419.7756 MDMin: 82 13:30:44 339.890589 1345.9059 MDMin: 83 13:30:45 312.628591 1767.2453 MDMin: 84 13:30:46 291.859865 715.2548 MDMin: 85 13:30:47 505.851198 2062.0771 MDMin: 86 13:30:48 589.091907 2095.7963 MDMin: 87 13:30:50 604.999221 1415.2898 MDMin: 88 13:30:51 442.057094 1210.8746 MDMin: 89 13:30:52 412.906021 1440.8571 MDMin: 90 13:30:53 629.927432 2981.8220 MDMin: 91 13:30:54 664.131203 935.6766 MDMin: 92 13:30:56 525.782780 1395.9197 MDMin: 93 13:30:57 399.034965 1586.3798 MDMin: 94 13:30:58 527.566970 1442.5614 MDMin: 95 13:30:59 724.541830 3863.0745 MDMin: 96 13:31:00 565.010577 1373.7184 MDMin: 97 13:31:02 412.322001 1050.4476 MDMin: 98 13:31:03 423.140643 915.5500 MDMin: 99 13:31:04 430.799987 1137.3121 MDMin: 100 13:31:05 519.142456 1903.7176 MDMin: 101 13:31:07 560.489207 1511.2364 MDMin: 102 13:31:08 425.864313 2426.3151 MDMin: 103 13:31:10 318.384213 1270.0263 MDMin: 104 13:31:11 400.199893 1577.6914 MDMin: 105 13:31:12 381.054867 1094.3939 MDMin: 106 13:31:14 521.009586 2538.8879 MDMin: 107 13:31:15 458.750914 1536.6369 MDMin: 108 13:31:16 356.987481 1809.3074 MDMin: 109 13:31:18 680.006138 4046.6186 MDMin: 110 13:31:19 468.691736 1270.5697 MDMin: 111 13:31:21 399.840715 1311.2081 MDMin: 112 13:31:22 336.961479 580.0685 MDMin: 113 13:31:24 366.811117 1467.4054 MDMin: 114 13:31:25 370.226497 1207.8499 MDMin: 115 13:31:26 539.377379 1266.8149 MDMin: 116 13:31:28 518.393606 1080.9042 MDMin: 117 13:31:29 416.402112 700.7981 MDMin: 118 13:31:30 333.742039 900.6038 MDMin: 119 13:31:31 519.957418 1024.6132 MDMin: 120 13:31:33 226.209081 747.6805 MDMin: 121 13:31:34 412.492640 1847.5822 MDMin: 122 13:31:35 490.911308 913.1357 MDMin: 123 13:31:37 496.268774 2296.0251 MDMin: 124 13:31:38 412.549464 678.0030 MDMin: 125 13:31:40 357.307108 670.6143 MDMin: 126 13:31:41 578.406705 1518.6652 MDMin: 127 13:31:42 383.193913 1491.9259 MDMin: 128 13:31:44 402.937203 1564.7797 MDMin: 129 13:31:45 467.966248 1186.7506 MDMin: 130 13:31:46 382.808366 1061.7533 MDMin: 131 13:31:47 560.481503 1253.8772 MDMin: 132 13:31:48 441.905999 1685.3592 MDMin: 133 13:31:50 423.512815 1258.0895 MDMin: 134 13:31:51 418.766987 1385.2436 MDMin: 135 13:31:52 516.088448 1067.4008 MDMin: 136 13:31:54 298.450938 931.2997 MDMin: 137 13:31:55 541.541248 1265.2152 MDMin: 138 13:31:56 305.704803 817.8305 MDMin: 139 13:31:58 431.422495 2464.6206 MDMin: 140 13:31:59 400.054058 694.7632 MDMin: 141 13:32:00 790.643859 1387.3417 MDMin: 142 13:32:01 528.901113 1409.7362 MDMin: 143 13:32:02 491.171346 2225.1042 MDMin: 144 13:32:04 531.424469 950.9556 MDMin: 145 13:32:05 402.586530 1746.1055 MDMin: 146 13:32:06 764.392844 3689.6904 MDMin: 147 13:32:07 496.418420 1206.1612 MDMin: 148 13:32:08 468.895218 1132.2562 MDMin: 149 13:32:10 501.082269 1847.0031 MDMin: 150 13:32:11 412.192339 1693.0730 MDMin: 151 13:32:12 422.026112 1887.6643 MDMin: 152 13:32:13 465.161406 1079.7682 MDMin: 153 13:32:15 360.092617 1482.1846 MDMin: 154 13:32:16 533.314461 1238.3775 MDMin: 155 13:32:17 366.031306 2007.1642 MDMin: 156 13:32:18 534.703976 1335.6832 MDMin: 157 13:32:19 535.804840 3218.7684 MDMin: 158 13:32:21 654.432111 1518.3322 MDMin: 159 13:32:22 819.774918 1943.2287 MDMin: 160 13:32:23 456.520926 1874.8231 MDMin: 161 13:32:24 380.271174 997.2993 MDMin: 162 13:32:25 335.317410 1176.0784 MDMin: 163 13:32:27 444.475724 1089.3718 MDMin: 164 13:32:28 314.279727 826.9195 MDMin: 165 13:32:29 351.752728 1622.4663 MDMin: 166 13:32:31 374.123524 1395.7657 MDMin: 167 13:32:32 557.639387 1833.7515 MDMin: 168 13:32:34 458.458679 1438.5184 MDMin: 169 13:32:36 296.936378 487.1190 MDMin: 170 13:32:38 246.303223 429.9467 MDMin: 171 13:32:39 443.974294 777.3674 MDMin: 172 13:32:40 547.159342 2015.9702 MDMin: 173 13:32:42 721.749163 2927.5134 MDMin: 174 13:32:43 800.822716 5098.2529 MDMin: 175 13:32:44 631.087414 3041.4177 MDMin: 176 13:32:46 472.157628 2088.5764 MDMin: 177 13:32:47 420.580791 1255.5102 MDMin: 178 13:32:48 371.728974 1685.9341 MDMin: 179 13:32:50 499.512279 2617.3354 MDMin: 180 13:32:51 357.349395 1014.1427 MDMin: 181 13:32:52 368.743911 2001.8444 MDMin: 182 13:32:53 590.623989 1359.6202 MDMin: 183 13:32:54 616.493577 2096.8307 MDMin: 184 13:32:56 731.485829 2743.8901 MDMin: 185 13:32:57 581.081625 1141.7822 MDMin: 186 13:32:58 477.211312 1101.3063 MDMin: 187 13:32:59 628.134902 1106.7288 MDMin: 188 13:33:00 535.402260 1771.1744 MDMin: 189 13:33:02 436.812403 1994.8344 MDMin: 190 13:33:03 423.042255 972.5001 MDMin: 191 13:33:04 321.285425 1108.9934 MDMin: 192 13:33:05 301.305811 912.8951 MDMin: 193 13:33:07 404.458813 1637.7847 MDMin: 194 13:33:08 1014.666660 3938.7185 MDMin: 195 13:33:09 426.396988 693.3111 MDMin: 196 13:33:10 472.588596 1664.2092 MDMin: 197 13:33:11 564.793186 1716.0890 MDMin: 198 13:33:13 419.342614 1663.2356 MDMin: 199 13:33:14 389.591360 1071.7138 MDMin: 200 13:33:15 339.918818 1091.0111 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: -262.790105 Iterations: 20 Function evaluations: 40 Formation Energy: -262.6045182693363 Migration Energy: 545.4654246395557 Calculating Size 7 ... [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 13:34:13 -66.662747 16.5367 MDMin: 1 13:34:14 -78.373264 55.7622 MDMin: 2 13:34:15 1455.100472 4323.8090 MDMin: 3 13:34:17 4870.843223 5626.0568 MDMin: 4 13:34:18 6016.498430 3995.2197 MDMin: 5 13:34:20 2817.508125 4748.7706 MDMin: 6 13:34:21 1373.972407 4108.8767 MDMin: 7 13:34:23 1051.912422 3787.7493 MDMin: 8 13:34:24 795.050501 2333.0482 MDMin: 9 13:34:25 714.046976 1964.1756 MDMin: 10 13:34:27 585.079048 2104.7581 MDMin: 11 13:34:28 611.091715 2953.6777 MDMin: 12 13:34:30 780.205018 2468.8944 MDMin: 13 13:34:31 665.269006 1027.8273 MDMin: 14 13:34:32 595.031836 933.9530 MDMin: 15 13:34:34 413.570353 1039.9367 MDMin: 16 13:34:35 543.868000 1142.7699 MDMin: 17 13:34:36 445.157901 2168.2716 MDMin: 18 13:34:38 539.563497 1286.4657 MDMin: 19 13:34:39 718.621882 1666.6768 MDMin: 20 13:34:41 437.334594 1101.1812 MDMin: 21 13:34:42 541.760112 2924.0720 MDMin: 22 13:34:43 669.805329 1750.4179 MDMin: 23 13:34:45 697.976374 2655.3905 MDMin: 24 13:34:46 559.076750 2037.1208 MDMin: 25 13:34:48 417.695306 652.7528 MDMin: 26 13:34:49 639.955762 2287.6554 MDMin: 27 13:34:50 718.704571 2353.9296 MDMin: 28 13:34:52 651.685254 1500.2882 MDMin: 29 13:34:53 661.275434 1274.1293 MDMin: 30 13:34:55 573.202799 1284.1555 MDMin: 31 13:34:56 510.741734 885.3096 MDMin: 32 13:34:58 433.405749 1582.7292 MDMin: 33 13:34:59 562.990783 1287.4800 MDMin: 34 13:35:01 647.366850 1074.7759 MDMin: 35 13:35:02 731.308113 3582.5428 MDMin: 36 13:35:04 659.943867 2164.3225 MDMin: 37 13:35:05 641.383771 1705.4342 MDMin: 38 13:35:07 497.315150 1155.4609 MDMin: 39 13:35:08 459.016446 699.6729 MDMin: 40 13:35:10 505.694541 840.2931 MDMin: 41 13:35:11 672.292989 2965.5091 MDMin: 42 13:35:13 595.579645 1330.7976 MDMin: 43 13:35:15 722.151689 1758.6014 MDMin: 44 13:35:17 646.147212 930.3661 MDMin: 45 13:35:18 682.150849 1337.3076 MDMin: 46 13:35:20 713.363595 1250.3797 MDMin: 47 13:35:21 544.693812 1044.6080 MDMin: 48 13:35:22 631.752424 2321.5403 MDMin: 49 13:35:24 620.448736 1366.5908 MDMin: 50 13:35:25 533.454772 1269.9190 MDMin: 51 13:35:27 554.884612 1585.6335 MDMin: 52 13:35:28 573.039582 1455.5912 MDMin: 53 13:35:30 779.291441 4105.8795 MDMin: 54 13:35:31 638.773308 1391.9704 MDMin: 55 13:35:32 692.557108 2012.4275 MDMin: 56 13:35:34 892.291579 3213.9921 MDMin: 57 13:35:35 531.559302 1461.2008 MDMin: 58 13:35:37 592.843423 1505.0132 MDMin: 59 13:35:38 536.061457 830.2262 MDMin: 60 13:35:39 631.038798 1769.4506 MDMin: 61 13:35:40 545.371950 1465.2033 MDMin: 62 13:35:42 549.827970 1599.8871 MDMin: 63 13:35:43 581.236069 1480.6455 MDMin: 64 13:35:44 711.913459 1531.9239 MDMin: 65 13:35:46 536.066598 1086.6863 MDMin: 66 13:35:47 725.127088 1494.9592 MDMin: 67 13:35:48 803.206957 1409.4210 MDMin: 68 13:35:49 522.610899 1426.3823 MDMin: 69 13:35:51 553.631834 2002.4449 MDMin: 70 13:35:52 539.851964 1519.2956 MDMin: 71 13:35:53 589.562036 1109.5918 MDMin: 72 13:35:54 929.802963 1673.7557 MDMin: 73 13:35:56 612.947596 2232.6370 MDMin: 74 13:35:57 1132.545363 2560.2828 MDMin: 75 13:35:58 681.716659 1685.3573 MDMin: 76 13:36:00 555.531647 1997.5635 MDMin: 77 13:36:01 522.636127 1209.6595 MDMin: 78 13:36:02 627.481902 1240.3221 MDMin: 79 13:36:03 808.628498 2427.1021 MDMin: 80 13:36:05 659.102059 2381.0302 MDMin: 81 13:36:06 668.712697 1700.1280 MDMin: 82 13:36:07 529.232463 686.0527 MDMin: 83 13:36:09 595.680503 1954.1644 MDMin: 84 13:36:10 471.869099 1311.1522 MDMin: 85 13:36:11 653.054897 2536.1978 MDMin: 86 13:36:12 848.134015 2171.7650 MDMin: 87 13:36:14 787.684005 1476.7242 MDMin: 88 13:36:15 631.639187 1907.1149 MDMin: 89 13:36:16 732.125445 3389.0673 MDMin: 90 13:36:17 539.603983 2605.1423 MDMin: 91 13:36:19 687.273702 1052.6374 MDMin: 92 13:36:20 811.515437 1772.3669 MDMin: 93 13:36:21 749.790731 3222.9922 MDMin: 94 13:36:22 693.482481 1565.8308 MDMin: 95 13:36:24 482.714703 1012.2240 MDMin: 96 13:36:25 586.800174 1743.9640 MDMin: 97 13:36:26 546.927513 1846.2297 MDMin: 98 13:36:28 570.288911 1277.2481 MDMin: 99 13:36:29 489.637984 792.4463 MDMin: 100 13:36:30 692.092780 1153.4726 MDMin: 101 13:36:31 526.668621 1636.5885 MDMin: 102 13:36:33 502.942104 964.7982 MDMin: 103 13:36:34 420.795189 2268.4583 MDMin: 104 13:36:35 700.089029 1606.0127 MDMin: 105 13:36:36 540.288420 1051.8839 MDMin: 106 13:36:38 633.483192 1880.2618 MDMin: 107 13:36:39 499.800085 1015.7872 MDMin: 108 13:36:40 576.504999 1839.8653 MDMin: 109 13:36:41 594.852634 846.2830 MDMin: 110 13:36:43 693.755569 2318.6634 MDMin: 111 13:36:44 674.737174 2629.0373 MDMin: 112 13:36:45 640.337118 1479.0742 MDMin: 113 13:36:46 518.958353 943.8553 MDMin: 114 13:36:48 424.856517 1877.6735 MDMin: 115 13:36:49 716.015525 2098.3677 MDMin: 116 13:36:50 491.572089 1758.3433 MDMin: 117 13:36:51 721.473387 4477.0893 MDMin: 118 13:36:53 594.555461 946.3378 MDMin: 119 13:36:54 723.669121 1916.4439 MDMin: 120 13:36:55 721.194950 1840.9608 MDMin: 121 13:36:56 630.647087 1862.2062 MDMin: 122 13:36:58 696.761881 1551.0813 MDMin: 123 13:36:59 724.063604 1460.5065 MDMin: 124 13:37:00 698.058478 1885.4628 MDMin: 125 13:37:01 508.912062 1463.3148 MDMin: 126 13:37:03 789.825832 2351.6051 MDMin: 127 13:37:04 1001.412538 4490.3475 MDMin: 128 13:37:05 788.236419 3760.7144 MDMin: 129 13:37:07 918.750918 3567.4330 MDMin: 130 13:37:08 664.626443 1561.5652 MDMin: 131 13:37:09 645.788254 2135.4013 MDMin: 132 13:37:10 658.436664 2377.4449 MDMin: 133 13:37:12 708.962094 1884.5049 MDMin: 134 13:37:13 672.782498 2627.4071 MDMin: 135 13:37:14 577.718724 2644.0083 MDMin: 136 13:37:15 699.506005 1357.4783 MDMin: 137 13:37:17 522.679912 1838.5838 MDMin: 138 13:37:18 705.705786 2002.4268 MDMin: 139 13:37:19 1147.585166 2697.8116 MDMin: 140 13:37:20 950.941625 3982.1910 MDMin: 141 13:37:22 726.968952 2706.9251 MDMin: 142 13:37:23 749.423282 1566.2227 MDMin: 143 13:37:24 536.361412 1830.2321 MDMin: 144 13:37:25 569.603983 1091.9977 MDMin: 145 13:37:27 839.067271 1791.4069 MDMin: 146 13:37:28 578.968351 1416.2386 MDMin: 147 13:37:29 589.040762 934.4286 MDMin: 148 13:37:30 632.390820 2170.8308 MDMin: 149 13:37:32 727.281093 1541.3528 MDMin: 150 13:37:33 736.259759 1048.7313 MDMin: 151 13:37:34 551.328093 1000.6086 MDMin: 152 13:37:36 653.877972 2387.2438 MDMin: 153 13:37:37 564.706438 1959.3133 MDMin: 154 13:37:38 606.278916 2583.5289 MDMin: 155 13:37:39 553.413845 2310.0665 MDMin: 156 13:37:41 636.806233 1651.4927 MDMin: 157 13:37:42 841.440728 1612.1340 MDMin: 158 13:37:43 825.232265 2873.3453 MDMin: 159 13:37:44 702.283938 1797.9429 MDMin: 160 13:37:46 522.643744 1855.4169 MDMin: 161 13:37:47 697.227793 2976.5174 MDMin: 162 13:37:48 496.529187 1305.0460 MDMin: 163 13:37:49 611.045379 1369.8787 MDMin: 164 13:37:51 662.283584 1085.2988 MDMin: 165 13:37:52 785.246057 2397.8890 MDMin: 166 13:37:53 642.237297 885.0990 MDMin: 167 13:37:54 802.041018 2096.9817 MDMin: 168 13:37:56 722.151125 2855.4443 MDMin: 169 13:37:57 638.698352 1233.5557 MDMin: 170 13:37:58 518.473446 848.4098 MDMin: 171 13:37:59 699.417069 1277.7174 MDMin: 172 13:38:01 833.152751 1820.4277 MDMin: 173 13:38:02 676.224671 1381.7739 MDMin: 174 13:38:03 486.985662 1418.6410 MDMin: 175 13:38:04 568.491934 1004.8209 MDMin: 176 13:38:06 726.614117 3547.8176 MDMin: 177 13:38:07 896.387060 2859.6806 MDMin: 178 13:38:08 865.202754 951.2013 MDMin: 179 13:38:09 705.025870 1003.0604 MDMin: 180 13:38:11 716.486638 1633.5736 MDMin: 181 13:38:12 643.952680 2427.0693 MDMin: 182 13:38:13 771.395779 2805.2907 MDMin: 183 13:38:15 878.380401 2192.9339 MDMin: 184 13:38:16 646.445505 880.2483 MDMin: 185 13:38:17 454.875621 1611.7992 MDMin: 186 13:38:18 576.253252 1090.0061 MDMin: 187 13:38:20 548.150317 2273.3756 MDMin: 188 13:38:21 731.536449 2458.1496 MDMin: 189 13:38:22 523.796120 1247.3127 MDMin: 190 13:38:23 798.632991 1826.4811 MDMin: 191 13:38:25 545.411293 2048.4727 MDMin: 192 13:38:26 640.534432 2052.7318 MDMin: 193 13:38:27 887.965443 3522.7795 MDMin: 194 13:38:28 800.870635 2100.0328 MDMin: 195 13:38:30 810.670693 2602.9658 MDMin: 196 13:38:31 815.019338 1205.1114 MDMin: 197 13:38:32 1184.990285 2763.5508 MDMin: 198 13:38:33 741.081717 2885.5400 MDMin: 199 13:38:35 746.407697 1861.4071 MDMin: 200 13:38:36 485.761127 1527.0211 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: -511.873844 Iterations: 21 Function evaluations: 42 Formation Energy: -534.8808514011102 Migration Energy: 1078.6812737287983 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 13:39:41 -120.071979 16.0690 MDMin: 1 13:39:42 -130.120258 52.0821 MDMin: 2 13:39:43 3546.902101 5208.7715 MDMin: 3 13:39:45 5303.226192 5497.7724 MDMin: 4 13:39:46 3300.909107 4382.0080 MDMin: 5 13:39:48 1873.710251 2787.6781 MDMin: 6 13:39:50 1433.672355 2121.4728 MDMin: 7 13:39:52 1308.056608 2061.3465 MDMin: 8 13:39:53 827.305646 2618.7981 MDMin: 9 13:39:55 851.591979 1242.4364 MDMin: 10 13:39:57 696.829942 1740.2876 MDMin: 11 13:39:58 1071.296507 2212.9397 MDMin: 12 13:40:00 1003.427632 2238.2864 MDMin: 13 13:40:02 923.799204 1473.0130 MDMin: 14 13:40:04 819.931129 1961.5431 MDMin: 15 13:40:05 821.247904 1614.0772 MDMin: 16 13:40:07 902.787520 2705.5858 MDMin: 17 13:40:09 748.318428 2512.6352 MDMin: 18 13:40:11 768.912729 1292.7460 MDMin: 19 13:40:12 717.339333 1827.7843 MDMin: 20 13:40:14 789.139443 2197.8724 MDMin: 21 13:40:16 724.667865 1072.3256 MDMin: 22 13:40:18 804.857110 2937.0169 MDMin: 23 13:40:19 894.081420 1542.7229 MDMin: 24 13:40:21 710.575572 1666.5629 MDMin: 25 13:40:23 666.881098 1797.3252 MDMin: 26 13:40:25 846.127725 2385.6347 MDMin: 27 13:40:26 759.335859 1104.2137 MDMin: 28 13:40:28 755.991375 1223.8494 MDMin: 29 13:40:30 703.106166 824.0372 MDMin: 30 13:40:32 783.442253 3018.5924 MDMin: 31 13:40:33 1314.978294 1458.1558 MDMin: 32 13:40:35 599.034031 773.5354 MDMin: 33 13:40:37 782.493206 1298.8668 MDMin: 34 13:40:39 890.353885 3629.7780 MDMin: 35 13:40:40 943.154871 1960.3345 MDMin: 36 13:40:42 822.906706 4310.5873 MDMin: 37 13:40:44 738.497437 2718.3324 MDMin: 38 13:40:46 1014.448142 1735.7505 MDMin: 39 13:40:48 758.201961 1648.6657 MDMin: 40 13:40:49 757.970467 2208.5953 MDMin: 41 13:40:51 969.147491 2550.5598 MDMin: 42 13:40:53 1023.319074 2780.2010 MDMin: 43 13:40:55 971.258248 1815.4393 MDMin: 44 13:40:57 957.206730 5350.9817 MDMin: 45 13:40:58 922.949420 2069.1425 MDMin: 46 13:41:00 699.776821 1412.9253 MDMin: 47 13:41:02 636.162435 2750.2122 MDMin: 48 13:41:04 729.490264 1706.6165 MDMin: 49 13:41:05 899.563030 3225.0097 MDMin: 50 13:41:07 692.401209 957.0568 MDMin: 51 13:41:09 581.186094 838.0668 MDMin: 52 13:41:11 682.237120 2161.2758 MDMin: 53 13:41:13 875.292804 2101.7169 MDMin: 54 13:41:14 834.018533 3305.5546 MDMin: 55 13:41:16 930.914309 1292.5729 MDMin: 56 13:41:18 898.206058 2108.8599 MDMin: 57 13:41:20 853.351921 2425.7763 MDMin: 58 13:41:22 767.910790 1840.7192 MDMin: 59 13:41:23 921.614744 1737.1573 MDMin: 60 13:41:25 1019.539798 1898.7424 MDMin: 61 13:41:27 794.817043 1328.0117 MDMin: 62 13:41:29 841.983800 1344.4898 MDMin: 63 13:41:31 736.730234 1548.9485 MDMin: 64 13:41:32 779.083539 1463.5489 MDMin: 65 13:41:34 810.878113 1637.0636 MDMin: 66 13:41:36 1005.577578 2425.3750 MDMin: 67 13:41:38 965.024796 2586.8154 MDMin: 68 13:41:40 801.269269 1110.7551 MDMin: 69 13:41:41 753.080397 1551.0377 MDMin: 70 13:41:43 848.043190 2834.5878 MDMin: 71 13:41:45 804.652586 1032.6011 MDMin: 72 13:41:47 1070.812693 1131.8690 MDMin: 73 13:41:49 761.384509 2667.3857 MDMin: 74 13:41:50 971.962126 2142.1917 MDMin: 75 13:41:52 849.956496 2443.1661 MDMin: 76 13:41:54 680.343219 2214.4752 MDMin: 77 13:41:56 827.289110 1120.5502 MDMin: 78 13:41:58 675.632990 1777.5296 MDMin: 79 13:41:59 895.213598 3320.3758 MDMin: 80 13:42:01 775.153598 1467.1617 MDMin: 81 13:42:03 723.711495 3205.9725 MDMin: 82 13:42:05 743.491412 887.3576 MDMin: 83 13:42:07 646.867389 1196.8134 MDMin: 84 13:42:08 755.519961 2272.6169 MDMin: 85 13:42:10 801.127139 1684.3709 MDMin: 86 13:42:12 955.300523 1843.8939 MDMin: 87 13:42:14 907.899621 1499.1102 MDMin: 88 13:42:16 919.833163 1288.3770 MDMin: 89 13:42:17 675.141958 1294.4974 MDMin: 90 13:42:19 738.153163 2707.7521 MDMin: 91 13:42:21 821.153562 2216.1587 MDMin: 92 13:42:23 886.511147 1176.6548 MDMin: 93 13:42:25 992.908377 2255.8408 MDMin: 94 13:42:26 547.619952 1046.3604 MDMin: 95 13:42:28 847.699699 3899.2114 MDMin: 96 13:42:30 651.768974 824.6238 MDMin: 97 13:42:32 729.569212 1153.5133 MDMin: 98 13:42:34 890.159044 1357.7385 MDMin: 99 13:42:35 833.420850 2284.2694 MDMin: 100 13:42:37 632.326132 1237.0259 MDMin: 101 13:42:39 698.875720 2073.6237 MDMin: 102 13:42:41 940.561326 1780.4285 MDMin: 103 13:42:42 1478.520301 2350.4098 MDMin: 104 13:42:44 646.830583 834.9580 MDMin: 105 13:42:46 950.739630 1888.6246 MDMin: 106 13:42:48 1008.607000 1631.9850 MDMin: 107 13:42:50 929.265547 2230.4062 MDMin: 108 13:42:51 633.500069 1100.2158 MDMin: 109 13:42:53 806.810195 2226.3964 MDMin: 110 13:42:55 970.922504 1461.4865 MDMin: 111 13:42:57 670.090937 1585.7584 MDMin: 112 13:42:59 866.239261 2183.7716 MDMin: 113 13:43:00 949.659334 1615.5643 MDMin: 114 13:43:02 741.475729 2886.6388 MDMin: 115 13:43:04 586.728433 1424.5250 MDMin: 116 13:43:06 688.652594 1339.1936 MDMin: 117 13:43:08 970.477466 1859.5652 MDMin: 118 13:43:09 875.880150 2251.1737 MDMin: 119 13:43:11 815.153983 1665.7852 MDMin: 120 13:43:13 912.157727 1629.7973 MDMin: 121 13:43:15 884.122584 1025.7696 MDMin: 122 13:43:17 1038.966167 4720.9137 MDMin: 123 13:43:18 870.603939 1418.5797 MDMin: 124 13:43:20 1074.799978 3074.9911 MDMin: 125 13:43:22 768.656823 1180.7083 MDMin: 126 13:43:24 946.643234 2372.7879 MDMin: 127 13:43:26 757.446019 1482.2004 MDMin: 128 13:43:27 869.967792 3093.9220 MDMin: 129 13:43:29 1176.330026 1856.1699 MDMin: 130 13:43:31 939.984772 2364.0904 MDMin: 131 13:43:33 918.075258 3934.1843 MDMin: 132 13:43:35 984.424722 2102.2430 MDMin: 133 13:43:37 732.011632 2065.7889 MDMin: 134 13:43:38 756.986744 2038.6126 MDMin: 135 13:43:40 966.981470 1619.3563 MDMin: 136 13:43:42 642.009978 1486.8401 MDMin: 137 13:43:44 977.845496 2079.7818 MDMin: 138 13:43:46 874.099538 3645.5086 MDMin: 139 13:43:47 959.443539 3415.1162 MDMin: 140 13:43:49 1035.774760 2415.0996 MDMin: 141 13:43:51 956.046537 1238.6818 MDMin: 142 13:43:53 1074.401691 2437.2705 MDMin: 143 13:43:55 739.347571 1974.5862 MDMin: 144 13:43:56 632.538527 1424.0244 MDMin: 145 13:43:58 721.611952 1417.5711 MDMin: 146 13:44:00 1025.740173 2679.3654 MDMin: 147 13:44:02 953.966378 3017.3524 MDMin: 148 13:44:04 841.545919 2151.6022 MDMin: 149 13:44:05 1083.126693 2919.8343 MDMin: 150 13:44:07 599.635307 1896.1903 MDMin: 151 13:44:09 757.714293 1899.5426 MDMin: 152 13:44:11 615.773405 1691.3724 MDMin: 153 13:44:13 733.363809 2076.5361 MDMin: 154 13:44:14 1121.222482 4213.2208 MDMin: 155 13:44:16 1043.162853 1809.8761 MDMin: 156 13:44:18 1072.400914 1942.8216 MDMin: 157 13:44:20 1208.807266 3132.2176 MDMin: 158 13:44:22 805.110502 3338.1251 MDMin: 159 13:44:24 1000.077926 3536.6940 MDMin: 160 13:44:25 976.540329 1628.8425 MDMin: 161 13:44:27 1018.730010 3184.2138 MDMin: 162 13:44:29 817.014212 1319.0555 MDMin: 163 13:44:31 905.720832 1676.4915 MDMin: 164 13:44:33 729.427326 1022.7537 MDMin: 165 13:44:34 869.770482 2350.7531 MDMin: 166 13:44:36 1071.371462 2391.5989 MDMin: 167 13:44:38 938.083335 2515.7901 MDMin: 168 13:44:40 939.982953 1903.7570 MDMin: 169 13:44:42 622.018320 1013.6555 MDMin: 170 13:44:43 936.795680 3588.3695 MDMin: 171 13:44:45 920.557300 1543.9243 MDMin: 172 13:44:47 902.789898 2911.9073 MDMin: 173 13:44:49 762.734920 2290.2992 MDMin: 174 13:44:51 852.468999 1803.4123 MDMin: 175 13:44:52 1117.311845 3334.2395 MDMin: 176 13:44:54 1048.856711 1910.8830 MDMin: 177 13:44:56 738.836315 2325.9115 MDMin: 178 13:44:58 909.134801 2583.0170 MDMin: 179 13:45:00 1101.659134 3456.7587 MDMin: 180 13:45:01 1133.228485 3264.2406 MDMin: 181 13:45:03 1352.360664 3618.3542 MDMin: 182 13:45:05 937.809903 1569.0451 MDMin: 183 13:45:07 1325.917464 3672.5061 MDMin: 184 13:45:09 843.589532 1577.6560 MDMin: 185 13:45:10 1124.067140 2349.4802 MDMin: 186 13:45:12 715.257888 2145.5811 MDMin: 187 13:45:14 949.001528 3128.5411 MDMin: 188 13:45:16 1006.980984 4395.4269 MDMin: 189 13:45:18 866.934842 1991.9648 MDMin: 190 13:45:19 1245.227649 1986.5144 MDMin: 191 13:45:21 768.615117 2589.2894 MDMin: 192 13:45:23 778.430216 3277.2909 MDMin: 193 13:45:25 913.446760 1493.0578 MDMin: 194 13:45:27 784.154506 1715.5483 MDMin: 195 13:45:29 668.447367 1485.4042 MDMin: 196 13:45:30 1047.795191 4999.0964 MDMin: 197 13:45:32 982.906938 3609.9008 MDMin: 198 13:45:34 766.861533 1939.3562 MDMin: 199 13:45:36 727.898076 1941.6560 MDMin: 200 13:45:38 838.226655 1620.6203 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: -571.579150 Iterations: 22 Function evaluations: 44 Formation Energy: -762.342818837805 Migration Energy: 1381.625130813179 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [6, 545.4654246395557, -262.6045182693363] [7, 1078.6812737287983, -534.8808514011102] [8, 1381.625130813179, -762.342818837805] [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: [545.4654246395557, 1078.6812737287983] Fitting Results: (array([ 1985.56807218, -311062.17186869]), 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: [1078.6812737287983, 1381.625130813179] Fitting Results: (array([ 1996.47568099, -314803.48169071]), 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: [545.4654246395557, 1078.6812737287983, 1381.625130813179] Fitting Results: (array([ 1990.5293871 , -312250.14158389]), array([3.45383366]), 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: [-262.6045182693363, -534.8808514011102] Fitting Results: (array([ -997.96500854, 158837.86589816]), 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: [-534.8808514011102, -762.342818837805] Fitting Results: (array([ -1223.99639772, 236366.63238676]), 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: [-262.6045182693363, -534.8808514011102, -762.342818837805] Fitting Results: (array([ -1100.77515908, 183455.40120698]), array([1483.13204442]), 2, array([1.73205949, 0.00191729])) Vacancy Migration Energy: [1996.4756809903552, 5.946293889094477] Vacancy Formation Energy: [-1223.9963977181974, 123.22123863853608] 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" 1996.4756809903552 "source-unit" "eV" "source-std-uncert-value" 5.946293889094477 } "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" 2.6012959331274033 "source-unit" "angstrom" } "host-b" { "source-value" 2.6012959331274033 "source-unit" "angstrom" } "host-c" { "source-value" 2.6012959331274033 "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" -1223.9963977181974 "source-unit" "eV" "source-std-uncert-value" 123.22123863853608 } "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" 2.6012959331274033 "source-unit" "angstrom" } "host-b" { "source-value" 2.6012959331274033 "source-unit" "angstrom" } "host-c" { "source-value" 2.6012959331274033 "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" -0.0933525668104026 "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" 2.6012959331274033 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.6012959331274033 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.6012959331274033 "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" ] } } ]