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: Ni EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 fcc [2.570972137153149] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 16:11:43 756.339953 14.7057 MDMin: 1 16:11:43 756.344623 12.0170 MDMin: 2 16:11:44 775.876523 45.3179 MDMin: 3 16:11:44 1479.843680 338.0809 MDMin: 4 16:11:45 5322.932466 749.4892 MDMin: 5 16:11:46 7512.916736 749.4236 MDMin: 6 16:11:49 7665.450516 1113.7458 MDMin: 7 16:11:50 6132.463528 885.9225 MDMin: 8 16:11:52 5045.626894 724.1121 MDMin: 9 16:11:53 3936.380381 589.5391 MDMin: 10 16:11:55 2869.685149 606.6480 MDMin: 11 16:11:56 2494.568292 466.8257 MDMin: 12 16:11:58 2314.502320 506.8631 MDMin: 13 16:11:59 2228.810458 437.3705 MDMin: 14 16:12:00 1866.611110 443.5845 MDMin: 15 16:12:01 1734.291438 355.8313 MDMin: 16 16:12:02 1500.381532 401.5638 MDMin: 17 16:12:02 1420.236746 342.1678 MDMin: 18 16:12:03 1426.090213 388.7247 MDMin: 19 16:12:04 1340.883334 369.5809 MDMin: 20 16:12:05 1130.325212 352.6013 MDMin: 21 16:12:05 1143.424541 386.5289 MDMin: 22 16:12:06 1071.492423 344.2227 MDMin: 23 16:12:07 1038.198749 345.4479 MDMin: 24 16:12:08 956.246620 363.6087 MDMin: 25 16:12:09 867.901038 320.4797 MDMin: 26 16:12:09 750.699046 381.4307 MDMin: 27 16:12:11 679.976368 297.5443 MDMin: 28 16:12:12 720.342423 278.7015 MDMin: 29 16:12:13 562.223613 264.7354 MDMin: 30 16:12:14 720.255333 302.4286 MDMin: 31 16:12:15 885.630680 299.2128 MDMin: 32 16:12:17 484.623173 306.0529 MDMin: 33 16:12:18 446.647600 263.2885 MDMin: 34 16:12:19 467.481120 298.3409 MDMin: 35 16:12:19 539.766856 249.9994 MDMin: 36 16:12:20 606.156483 252.3790 MDMin: 37 16:12:20 418.385935 272.6712 MDMin: 38 16:12:22 290.792930 345.3320 MDMin: 39 16:12:23 271.933459 297.2955 MDMin: 40 16:12:24 219.115214 218.0996 MDMin: 41 16:12:26 193.669496 233.7610 MDMin: 42 16:12:27 112.006199 241.6155 MDMin: 43 16:12:28 65.136153 212.0452 MDMin: 44 16:12:29 104.776131 286.3797 MDMin: 45 16:12:30 102.931619 279.3334 MDMin: 46 16:12:32 152.189504 178.0812 MDMin: 47 16:12:33 153.294365 258.4358 MDMin: 48 16:12:34 90.640457 160.3172 MDMin: 49 16:12:35 -1.165140 160.6046 MDMin: 50 16:12:37 -9.364415 225.3432 MDMin: 51 16:12:37 77.122636 263.0692 MDMin: 52 16:12:38 20.447746 164.2616 MDMin: 53 16:12:40 16.060425 201.4170 MDMin: 54 16:12:41 77.792493 179.7901 MDMin: 55 16:12:42 175.896127 244.1242 MDMin: 56 16:12:44 84.896908 168.3515 MDMin: 57 16:12:45 -5.792619 201.5175 MDMin: 58 16:12:46 -24.943967 206.3581 MDMin: 59 16:12:47 -8.690261 204.6782 MDMin: 60 16:12:49 -17.577456 167.7934 MDMin: 61 16:12:50 -78.976942 151.7976 MDMin: 62 16:12:51 -47.283678 164.4990 MDMin: 63 16:12:52 -135.678841 159.2347 MDMin: 64 16:12:53 -143.082825 241.6579 MDMin: 65 16:12:53 -174.388749 148.3244 MDMin: 66 16:12:54 -144.628749 144.3512 MDMin: 67 16:12:55 -202.266106 143.2163 MDMin: 68 16:12:56 -246.374133 128.6541 MDMin: 69 16:12:57 -231.689765 101.5433 MDMin: 70 16:12:59 -303.692193 99.0126 MDMin: 71 16:13:00 -315.889440 193.1419 MDMin: 72 16:13:01 -324.931492 124.5808 MDMin: 73 16:13:02 -298.875854 136.6382 MDMin: 74 16:13:04 -311.153668 117.8195 MDMin: 75 16:13:05 -294.660530 186.1365 MDMin: 76 16:13:06 -285.118312 162.5299 MDMin: 77 16:13:07 -276.753665 50.0914 MDMin: 78 16:13:07 -347.157363 19.7451 MDMin: 79 16:13:08 -359.934886 28.2067 MDMin: 80 16:13:09 -373.411722 23.2964 MDMin: 81 16:13:10 -384.165874 23.3775 MDMin: 82 16:13:11 -382.680598 21.4215 MDMin: 83 16:13:11 -385.163209 29.4336 MDMin: 84 16:13:12 -391.569955 25.1150 MDMin: 85 16:13:14 -399.841893 22.7725 MDMin: 86 16:13:15 -393.934056 27.5671 MDMin: 87 16:13:16 -399.781339 22.3128 MDMin: 88 16:13:17 -400.024466 23.2694 MDMin: 89 16:13:19 -401.927106 23.3381 MDMin: 90 16:13:20 -410.344842 23.7523 MDMin: 91 16:13:20 -411.693737 24.4620 MDMin: 92 16:13:22 -417.106509 21.7083 MDMin: 93 16:13:23 -422.922322 22.6584 MDMin: 94 16:13:25 -424.784851 22.9546 MDMin: 95 16:13:26 -415.642359 22.4246 MDMin: 96 16:13:28 -423.564480 30.0947 MDMin: 97 16:13:30 -430.668897 21.0709 MDMin: 98 16:13:30 -426.772098 24.2653 MDMin: 99 16:13:31 -428.899956 22.3634 MDMin: 100 16:13:33 -433.296192 26.2377 MDMin: 101 16:13:34 -424.450461 24.5991 MDMin: 102 16:13:35 -435.536136 24.3845 MDMin: 103 16:13:36 -437.698349 20.7228 MDMin: 104 16:13:37 -440.575780 25.0098 MDMin: 105 16:13:38 -431.751431 25.1623 MDMin: 106 16:13:39 -445.188536 21.2124 MDMin: 107 16:13:40 -443.561621 23.6499 MDMin: 108 16:13:41 -435.860413 25.8582 MDMin: 109 16:13:42 -445.782370 20.6292 MDMin: 110 16:13:44 -444.879982 24.7309 MDMin: 111 16:13:45 -448.754150 19.2039 MDMin: 112 16:13:47 -460.504105 17.0577 MDMin: 113 16:13:48 -461.625287 23.0356 MDMin: 114 16:13:49 -456.496939 26.0433 MDMin: 115 16:13:50 -461.770024 24.9798 MDMin: 116 16:13:51 -463.857884 26.3691 MDMin: 117 16:13:53 -450.521324 24.5571 MDMin: 118 16:13:54 -458.741930 19.3002 MDMin: 119 16:13:55 -463.635217 23.7171 MDMin: 120 16:13:57 -454.746867 27.2021 MDMin: 121 16:13:58 -454.462922 22.4899 MDMin: 122 16:14:00 -458.280826 23.1170 MDMin: 123 16:14:01 -457.888966 22.1430 MDMin: 124 16:14:02 -457.486979 17.6824 MDMin: 125 16:14:04 -461.442492 22.5830 MDMin: 126 16:14:05 -462.773782 26.3689 MDMin: 127 16:14:07 -463.906422 21.4095 MDMin: 128 16:14:08 -457.451551 22.9382 MDMin: 129 16:14:09 -468.292482 26.0084 MDMin: 130 16:14:10 -464.344474 21.4225 MDMin: 131 16:14:11 -464.218771 20.5618 MDMin: 132 16:14:12 -466.553312 19.1901 MDMin: 133 16:14:13 -468.305972 27.1469 MDMin: 134 16:14:14 -468.505338 28.2475 MDMin: 135 16:14:15 -473.500229 18.1140 MDMin: 136 16:14:16 -473.539472 21.0229 MDMin: 137 16:14:17 -472.918024 24.6884 MDMin: 138 16:14:19 -474.677744 23.8858 MDMin: 139 16:14:20 -474.219270 24.1175 MDMin: 140 16:14:21 -472.105828 22.8525 MDMin: 141 16:14:22 -472.561592 20.7541 MDMin: 142 16:14:23 -481.880028 19.1266 MDMin: 143 16:14:24 -478.867044 22.1034 MDMin: 144 16:14:25 -477.508492 23.5316 MDMin: 145 16:14:25 -475.610240 22.4963 MDMin: 146 16:14:27 -479.634857 30.9850 MDMin: 147 16:14:28 -476.339409 26.3989 MDMin: 148 16:14:28 -482.582248 19.6941 MDMin: 149 16:14:30 -478.091649 23.7697 MDMin: 150 16:14:31 -466.005440 20.4456 MDMin: 151 16:14:32 -479.328092 22.7342 MDMin: 152 16:14:33 -478.183466 23.6856 MDMin: 153 16:14:34 -475.344756 25.3983 MDMin: 154 16:14:35 -485.815596 19.5680 MDMin: 155 16:14:36 -485.436009 20.7597 MDMin: 156 16:14:37 -477.306606 21.7382 MDMin: 157 16:14:38 -481.990676 19.0110 MDMin: 158 16:14:39 -482.201258 20.9123 MDMin: 159 16:14:39 -482.158621 21.7690 MDMin: 160 16:14:40 -480.194090 21.3006 MDMin: 161 16:14:41 -483.275354 20.3113 MDMin: 162 16:14:42 -481.509306 28.8277 MDMin: 163 16:14:43 -472.582926 19.1695 MDMin: 164 16:14:44 -484.624447 23.0073 MDMin: 165 16:14:45 -480.684389 22.3006 MDMin: 166 16:14:46 -475.734985 20.6007 MDMin: 167 16:14:47 -472.810870 22.5768 MDMin: 168 16:14:48 -484.199143 23.3867 MDMin: 169 16:14:48 -489.912408 22.2644 MDMin: 170 16:14:50 -487.763753 26.1975 MDMin: 171 16:14:50 -485.627457 20.0379 MDMin: 172 16:14:51 -489.022365 18.4333 MDMin: 173 16:14:52 -489.774397 24.1012 MDMin: 174 16:14:53 -487.119591 24.9840 MDMin: 175 16:14:54 -488.306030 19.9683 MDMin: 176 16:14:55 -485.538429 20.4471 MDMin: 177 16:14:56 -494.073746 29.9897 MDMin: 178 16:14:57 -483.543713 26.4918 MDMin: 179 16:14:58 -487.128620 21.5293 MDMin: 180 16:14:59 -494.511086 22.4398 MDMin: 181 16:15:00 -485.023425 23.4984 MDMin: 182 16:15:01 -491.529219 19.1022 MDMin: 183 16:15:02 -490.258270 27.7249 MDMin: 184 16:15:03 -486.616286 19.6088 MDMin: 185 16:15:04 -488.427571 20.7199 MDMin: 186 16:15:05 -494.052183 25.6957 MDMin: 187 16:15:06 -487.560619 23.4209 MDMin: 188 16:15:07 -488.788505 27.8310 MDMin: 189 16:15:07 -479.028119 22.8552 MDMin: 190 16:15:08 -486.094690 17.9356 MDMin: 191 16:15:09 -487.139099 20.7635 MDMin: 192 16:15:10 -488.289800 23.9132 MDMin: 193 16:15:11 -488.443511 22.1462 MDMin: 194 16:15:12 -487.340623 23.1881 MDMin: 195 16:15:13 -484.538380 21.0087 MDMin: 196 16:15:14 -484.841280 25.2041 MDMin: 197 16:15:15 -490.760325 20.9405 MDMin: 198 16:15:16 -495.028919 25.2751 MDMin: 199 16:15:17 -499.826465 25.8156 MDMin: 200 16:15:18 -492.806030 23.7203 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 500.129123 Iterations: 20 Function evaluations: 40 Formation Energy: 10.574467880627708 Migration Energy: -1252.221850172539 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:15:25 1466.176886 14.9320 MDMin: 1 16:15:27 1466.348762 12.2600 MDMin: 2 16:15:28 1486.830860 46.7044 MDMin: 3 16:15:29 2205.201365 337.4700 MDMin: 4 16:15:31 5857.017036 564.4530 MDMin: 5 16:15:34 13251.477102 840.0626 MDMin: 6 16:15:39 14741.413575 772.4257 MDMin: 7 16:15:43 13769.039933 1285.4110 MDMin: 8 16:15:46 14119.732717 950.7512 MDMin: 9 16:15:50 9749.257771 1083.3167 MDMin: 10 16:15:53 9379.160229 651.6041 MDMin: 11 16:15:55 7096.768868 624.7794 MDMin: 12 16:15:58 6840.990537 597.3891 MDMin: 13 16:15:59 5943.863583 495.4188 MDMin: 14 16:16:01 5506.639034 454.0971 MDMin: 15 16:16:02 5344.423669 442.5145 MDMin: 16 16:16:04 4634.125802 451.7630 MDMin: 17 16:16:05 4355.391906 455.2618 MDMin: 18 16:16:06 3809.119269 365.2549 MDMin: 19 16:16:08 3776.356628 518.7781 MDMin: 20 16:16:09 3556.296778 390.3755 MDMin: 21 16:16:10 3463.964426 360.0633 MDMin: 22 16:16:11 3168.582647 360.1917 MDMin: 23 16:16:12 3166.005344 507.0855 MDMin: 24 16:16:13 2837.715552 462.8181 MDMin: 25 16:16:14 2877.894551 385.3703 MDMin: 26 16:16:15 2986.043902 409.0473 MDMin: 27 16:16:16 2747.701674 339.0078 MDMin: 28 16:16:17 2454.878935 360.8876 MDMin: 29 16:16:18 2628.560708 381.9210 MDMin: 30 16:16:19 2544.470063 334.1390 MDMin: 31 16:16:20 2257.035810 340.2025 MDMin: 32 16:16:21 2031.110060 353.0110 MDMin: 33 16:16:22 1913.558809 361.9416 MDMin: 34 16:16:23 2170.480692 395.4202 MDMin: 35 16:16:24 1822.542537 319.5539 MDMin: 36 16:16:25 1739.368224 387.8223 MDMin: 37 16:16:25 1508.903125 445.5572 MDMin: 38 16:16:26 1452.876283 368.8165 MDMin: 39 16:16:27 1378.074710 301.6500 MDMin: 40 16:16:28 1381.219741 309.8967 MDMin: 41 16:16:29 1278.704542 353.2729 MDMin: 42 16:16:30 1250.468799 285.4945 MDMin: 43 16:16:31 1275.052880 302.2266 MDMin: 44 16:16:33 1182.211854 340.8873 MDMin: 45 16:16:34 1089.109215 348.1451 MDMin: 46 16:16:35 1262.983211 326.5583 MDMin: 47 16:16:36 1260.688739 303.4317 MDMin: 48 16:16:37 1125.815555 301.7845 MDMin: 49 16:16:38 1106.581915 337.6437 MDMin: 50 16:16:39 1010.878538 286.2246 MDMin: 51 16:16:40 987.218511 301.0766 MDMin: 52 16:16:41 1044.341427 371.2855 MDMin: 53 16:16:42 913.084716 300.0311 MDMin: 54 16:16:43 843.824273 326.7681 MDMin: 55 16:16:44 1090.726720 285.1155 MDMin: 56 16:16:45 818.461886 328.8635 MDMin: 57 16:16:46 583.017450 273.4384 MDMin: 58 16:16:47 550.982757 272.5822 MDMin: 59 16:16:48 534.942378 309.4689 MDMin: 60 16:16:49 595.177062 317.8985 MDMin: 61 16:16:49 485.190401 381.1643 MDMin: 62 16:16:50 600.218622 286.6543 MDMin: 63 16:16:51 571.228955 246.8991 MDMin: 64 16:16:52 531.389451 280.7435 MDMin: 65 16:16:52 547.636346 285.0580 MDMin: 66 16:16:53 479.335334 293.5990 MDMin: 67 16:16:53 548.299045 286.5235 MDMin: 68 16:16:54 466.369189 274.5576 MDMin: 69 16:16:55 459.059108 256.4980 MDMin: 70 16:16:55 427.140934 375.5114 MDMin: 71 16:16:56 440.094903 250.1893 MDMin: 72 16:16:57 323.915286 242.1494 MDMin: 73 16:16:57 326.999348 398.7561 MDMin: 74 16:16:58 189.866420 273.4806 MDMin: 75 16:16:59 224.236642 252.6639 MDMin: 76 16:16:59 279.747530 252.1079 MDMin: 77 16:17:00 344.467894 300.9979 MDMin: 78 16:17:01 294.745019 268.7212 MDMin: 79 16:17:01 223.536765 205.5986 MDMin: 80 16:17:02 188.349861 230.2763 MDMin: 81 16:17:03 351.864458 297.7499 MDMin: 82 16:17:03 70.104615 223.8262 MDMin: 83 16:17:04 -16.873585 284.6144 MDMin: 84 16:17:05 43.895922 225.9550 MDMin: 85 16:17:05 -74.384277 264.4797 MDMin: 86 16:17:06 -114.204265 272.0250 MDMin: 87 16:17:06 -144.396933 256.1055 MDMin: 88 16:17:07 -163.461844 202.3130 MDMin: 89 16:17:08 -172.511197 321.0771 MDMin: 90 16:17:08 -89.610400 251.4766 MDMin: 91 16:17:09 -89.395672 276.2500 MDMin: 92 16:17:09 -88.956745 260.4630 MDMin: 93 16:17:10 -114.843131 278.8142 MDMin: 94 16:17:10 -162.895588 288.2216 MDMin: 95 16:17:11 -94.388423 233.5268 MDMin: 96 16:17:12 -11.970266 224.9998 MDMin: 97 16:17:12 -48.710653 282.9417 MDMin: 98 16:17:13 -65.876090 336.1892 MDMin: 99 16:17:13 -111.867753 238.1590 MDMin: 100 16:17:14 -270.079498 164.3811 MDMin: 101 16:17:14 -329.095143 247.9931 MDMin: 102 16:17:15 -357.522912 233.8884 MDMin: 103 16:17:16 -384.835111 187.7728 MDMin: 104 16:17:16 -310.783426 252.5399 MDMin: 105 16:17:17 -343.534826 204.4431 MDMin: 106 16:17:17 -329.390289 163.6681 MDMin: 107 16:17:18 -406.930130 196.0413 MDMin: 108 16:17:18 -341.452483 275.7411 MDMin: 109 16:17:19 -380.291005 163.6384 MDMin: 110 16:17:20 -474.776932 208.4978 MDMin: 111 16:17:20 -522.031838 162.7632 MDMin: 112 16:17:21 -570.141535 157.6931 MDMin: 113 16:17:21 -602.955067 158.3961 MDMin: 114 16:17:22 -613.568540 169.5724 MDMin: 115 16:17:22 -651.709397 157.5037 MDMin: 116 16:17:23 -673.441638 93.2702 MDMin: 117 16:17:23 -691.135591 93.9047 MDMin: 118 16:17:24 -730.509297 34.3650 MDMin: 119 16:17:24 -746.114422 32.4119 MDMin: 120 16:17:25 -774.603175 29.3202 MDMin: 121 16:17:25 -788.975545 25.2294 MDMin: 122 16:17:26 -795.728904 26.9663 MDMin: 123 16:17:26 -819.008410 20.3711 MDMin: 124 16:17:27 -834.966504 23.2227 MDMin: 125 16:17:27 -853.182761 22.8671 MDMin: 126 16:17:28 -840.533825 24.1511 MDMin: 127 16:17:28 -867.649561 21.6909 MDMin: 128 16:17:29 -846.752305 27.0838 MDMin: 129 16:17:29 -847.845795 25.8586 MDMin: 130 16:17:30 -882.759970 32.0579 MDMin: 131 16:17:30 -877.280009 23.3568 MDMin: 132 16:17:31 -896.408281 20.8520 MDMin: 133 16:17:31 -909.112781 25.0378 MDMin: 134 16:17:32 -905.368367 29.0728 MDMin: 135 16:17:32 -898.974281 25.8343 MDMin: 136 16:17:33 -890.137858 27.6866 MDMin: 137 16:17:33 -912.051441 27.0604 MDMin: 138 16:17:34 -902.496014 21.9663 MDMin: 139 16:17:34 -922.592246 21.3581 MDMin: 140 16:17:35 -928.236825 22.7095 MDMin: 141 16:17:35 -924.272583 27.0676 MDMin: 142 16:17:36 -940.944719 21.4239 MDMin: 143 16:17:36 -943.476974 29.7313 MDMin: 144 16:17:37 -934.324304 20.9489 MDMin: 145 16:17:37 -939.169175 23.7941 MDMin: 146 16:17:38 -941.427597 29.1816 MDMin: 147 16:17:38 -933.831115 19.4175 MDMin: 148 16:17:39 -951.903398 22.2607 MDMin: 149 16:17:39 -967.010582 22.6791 MDMin: 150 16:17:40 -958.539209 23.7359 MDMin: 151 16:17:40 -956.691797 28.2975 MDMin: 152 16:17:41 -963.304441 26.3842 MDMin: 153 16:17:41 -970.655358 25.3028 MDMin: 154 16:17:41 -973.950366 27.9162 MDMin: 155 16:17:42 -961.017400 25.9381 MDMin: 156 16:17:42 -949.434163 24.4249 MDMin: 157 16:17:43 -961.531803 23.4359 MDMin: 158 16:17:43 -970.630059 22.9401 MDMin: 159 16:17:44 -959.470371 25.7935 MDMin: 160 16:17:44 -975.710813 24.0874 MDMin: 161 16:17:45 -981.489230 27.4498 MDMin: 162 16:17:45 -969.508204 20.7278 MDMin: 163 16:17:46 -983.613067 23.1873 MDMin: 164 16:17:46 -989.004961 26.2989 MDMin: 165 16:17:47 -986.075614 25.4527 MDMin: 166 16:17:47 -1003.192505 20.2464 MDMin: 167 16:17:48 -995.820921 30.9994 MDMin: 168 16:17:48 -964.609955 28.8717 MDMin: 169 16:17:49 -981.352734 22.4464 MDMin: 170 16:17:49 -994.212274 29.7412 MDMin: 171 16:17:50 -999.728326 25.8231 MDMin: 172 16:17:50 -1003.422860 20.7245 MDMin: 173 16:17:51 -1005.801519 21.3714 MDMin: 174 16:17:51 -998.665601 25.9056 MDMin: 175 16:17:52 -1013.403241 20.2168 MDMin: 176 16:17:52 -1014.201896 23.0333 MDMin: 177 16:17:53 -1014.578765 28.1453 MDMin: 178 16:17:53 -1014.864936 23.4245 MDMin: 179 16:17:54 -1010.236400 24.5506 MDMin: 180 16:17:54 -1014.749124 22.3235 MDMin: 181 16:17:55 -1020.413993 24.5452 MDMin: 182 16:17:55 -1002.538902 29.1156 MDMin: 183 16:17:56 -1011.690775 22.2388 MDMin: 184 16:17:56 -1017.726615 20.7118 MDMin: 185 16:17:57 -1016.674649 21.8888 MDMin: 186 16:17:57 -1018.629905 20.9984 MDMin: 187 16:17:58 -1032.322082 22.2008 MDMin: 188 16:17:58 -1031.035875 21.8738 MDMin: 189 16:17:59 -1025.937103 21.7597 MDMin: 190 16:17:59 -1016.229190 23.9145 MDMin: 191 16:18:00 -1028.070130 20.9427 MDMin: 192 16:18:00 -1029.156019 27.7672 MDMin: 193 16:18:01 -1012.277264 24.4434 MDMin: 194 16:18:01 -1023.395574 19.8523 MDMin: 195 16:18:01 -1039.255002 21.9060 MDMin: 196 16:18:02 -1030.330200 24.3020 MDMin: 197 16:18:02 -1027.323170 21.4651 MDMin: 198 16:18:03 -1039.435724 23.8049 MDMin: 199 16:18:03 -1027.979619 29.6273 MDMin: 200 16:18:04 -1019.753266 80.6610 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1074.470071 Iterations: 21 Function evaluations: 42 Formation Energy: 10.866124822430265 Migration Energy: -2536.3856530002663 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:18:11 2524.858683 15.0312 MDMin: 1 16:18:12 2525.020807 12.3708 MDMin: 2 16:18:12 2545.834564 47.3386 MDMin: 3 16:18:13 3268.543766 336.6109 MDMin: 4 16:18:14 6980.201933 568.9938 MDMin: 5 16:18:17 15770.012409 864.4940 MDMin: 6 16:18:21 23206.402561 861.2354 MDMin: 7 16:18:25 22610.731294 1290.8201 MDMin: 8 16:18:30 22247.890164 932.2286 MDMin: 9 16:18:35 21263.965140 801.5149 MDMin: 10 16:18:39 19238.872509 780.2981 MDMin: 11 16:18:43 17472.585030 633.4647 MDMin: 12 16:18:47 15350.754734 956.5906 MDMin: 13 16:18:50 13548.295194 742.5767 MDMin: 14 16:18:53 12673.958271 603.6068 MDMin: 15 16:18:55 11299.651332 532.9336 MDMin: 16 16:18:58 10732.806949 589.3646 MDMin: 17 16:19:00 10267.117970 506.0801 MDMin: 18 16:19:03 9800.086382 496.1729 MDMin: 19 16:19:05 8948.857598 446.0938 MDMin: 20 16:19:07 8365.157539 500.0501 MDMin: 21 16:19:09 8390.460839 449.5346 MDMin: 22 16:19:11 7969.474958 467.3923 MDMin: 23 16:19:13 7745.825781 526.3297 MDMin: 24 16:19:15 7092.676276 482.1737 MDMin: 25 16:19:17 6872.012000 410.8155 MDMin: 26 16:19:19 6607.216595 574.0276 MDMin: 27 16:19:21 6528.853456 457.7164 MDMin: 28 16:19:23 6191.585931 489.5551 MDMin: 29 16:19:24 5773.483954 516.0083 MDMin: 30 16:19:26 5556.933344 456.6645 MDMin: 31 16:19:28 5383.325128 469.6294 MDMin: 32 16:19:29 5515.994059 398.2954 MDMin: 33 16:19:31 5241.192580 378.5993 MDMin: 34 16:19:32 5292.722091 411.7814 MDMin: 35 16:19:34 4820.847521 400.2533 MDMin: 36 16:19:35 5027.745856 421.3125 MDMin: 37 16:19:37 4739.533968 382.8538 MDMin: 38 16:19:38 4470.166065 402.1754 MDMin: 39 16:19:40 4532.735092 443.8477 MDMin: 40 16:19:41 4503.183512 408.1924 MDMin: 41 16:19:43 4020.855197 414.1681 MDMin: 42 16:19:44 3979.698286 395.4708 MDMin: 43 16:19:46 3871.775564 333.8916 MDMin: 44 16:19:47 3640.312098 407.9321 MDMin: 45 16:19:48 3736.252238 362.4717 MDMin: 46 16:19:50 3843.625237 431.3566 MDMin: 47 16:19:51 3559.283827 333.3882 MDMin: 48 16:19:52 3210.803522 426.3047 MDMin: 49 16:19:54 3280.253267 404.5141 MDMin: 50 16:19:55 2928.748330 430.2036 MDMin: 51 16:19:56 2910.486653 400.3764 MDMin: 52 16:19:58 2815.601676 345.2670 MDMin: 53 16:19:59 2523.969571 396.5619 MDMin: 54 16:20:00 2718.513480 374.4967 MDMin: 55 16:20:01 2524.670165 358.2923 MDMin: 56 16:20:03 2396.911147 363.9070 MDMin: 57 16:20:04 2502.392581 463.9143 MDMin: 58 16:20:05 2223.214478 352.1938 MDMin: 59 16:20:06 2295.005263 327.2262 MDMin: 60 16:20:07 2355.812530 371.5533 MDMin: 61 16:20:09 2226.865142 324.1339 MDMin: 62 16:20:10 1956.234522 340.8649 MDMin: 63 16:20:11 1919.860416 315.8122 MDMin: 64 16:20:12 1897.125942 381.0298 MDMin: 65 16:20:13 1757.736895 316.2167 MDMin: 66 16:20:15 1952.362896 378.6679 MDMin: 67 16:20:16 1822.685427 317.8135 MDMin: 68 16:20:17 2046.336764 307.1655 MDMin: 69 16:20:18 1735.510929 312.1421 MDMin: 70 16:20:19 1574.216863 405.7720 MDMin: 71 16:20:20 1524.494430 322.2173 MDMin: 72 16:20:21 1374.862244 319.4674 MDMin: 73 16:20:22 1244.813419 332.5048 MDMin: 74 16:20:24 1117.321903 359.0244 MDMin: 75 16:20:25 1263.515498 305.5789 MDMin: 76 16:20:26 1377.339150 289.4803 MDMin: 77 16:20:27 1418.861898 396.5742 MDMin: 78 16:20:28 1378.919573 303.8349 MDMin: 79 16:20:29 1286.208880 336.1730 MDMin: 80 16:20:30 1043.602650 413.3366 MDMin: 81 16:20:31 1163.589916 299.4911 MDMin: 82 16:20:32 1098.611950 300.7977 MDMin: 83 16:20:33 1060.576906 349.8884 MDMin: 84 16:20:34 897.739567 312.6069 MDMin: 85 16:20:36 880.787437 419.8889 MDMin: 86 16:20:37 841.144800 267.5356 MDMin: 87 16:20:38 987.234863 288.3667 MDMin: 88 16:20:39 1078.859718 284.9024 MDMin: 89 16:20:40 822.488593 270.0056 MDMin: 90 16:20:41 886.199946 282.5454 MDMin: 91 16:20:42 776.543242 250.8732 MDMin: 92 16:20:43 611.794802 301.1265 MDMin: 93 16:20:44 555.103230 320.4010 MDMin: 94 16:20:45 499.139561 387.7031 MDMin: 95 16:20:46 612.700777 319.3203 MDMin: 96 16:20:47 687.837169 278.6282 MDMin: 97 16:20:48 604.972588 295.9822 MDMin: 98 16:20:49 512.560107 380.3421 MDMin: 99 16:20:50 445.121322 262.0269 MDMin: 100 16:20:51 429.627506 278.0475 MDMin: 101 16:20:52 386.929952 284.2693 MDMin: 102 16:20:53 387.199211 247.1881 MDMin: 103 16:20:54 397.610371 265.0713 MDMin: 104 16:20:55 178.437254 285.5612 MDMin: 105 16:20:56 89.264670 303.7134 MDMin: 106 16:20:57 51.857028 261.6893 MDMin: 107 16:20:58 8.468827 252.1567 MDMin: 108 16:20:59 -88.339681 258.2529 MDMin: 109 16:21:00 3.883494 303.1673 MDMin: 110 16:21:01 -163.989154 273.0089 MDMin: 111 16:21:02 -85.353615 349.9068 MDMin: 112 16:21:03 -62.522616 269.4337 MDMin: 113 16:21:04 -170.748426 274.7459 MDMin: 114 16:21:05 -196.987470 236.4200 MDMin: 115 16:21:06 -60.810503 290.1876 MDMin: 116 16:21:07 -117.371010 277.1970 MDMin: 117 16:21:08 -14.920970 277.3546 MDMin: 118 16:21:09 -133.672020 347.0946 MDMin: 119 16:21:10 -160.929367 288.3969 MDMin: 120 16:21:11 -73.829661 246.1639 MDMin: 121 16:21:12 -109.889214 273.1541 MDMin: 122 16:21:13 -148.663211 218.0705 MDMin: 123 16:21:14 -155.095975 267.9328 MDMin: 124 16:21:15 -330.453902 218.6090 MDMin: 125 16:21:15 -324.962954 295.9292 MDMin: 126 16:21:16 -319.974065 241.8215 MDMin: 127 16:21:17 -248.453196 244.4822 MDMin: 128 16:21:18 -384.190220 252.3255 MDMin: 129 16:21:19 -440.830280 251.7096 MDMin: 130 16:21:20 -515.456208 282.5131 MDMin: 131 16:21:21 -500.611201 258.3047 MDMin: 132 16:21:22 -597.878263 251.2656 MDMin: 133 16:21:23 -586.576872 194.8743 MDMin: 134 16:21:24 -606.394238 210.5682 MDMin: 135 16:21:25 -605.145024 278.4216 MDMin: 136 16:21:26 -488.373894 270.9447 MDMin: 137 16:21:27 -465.226199 195.9783 MDMin: 138 16:21:28 -433.016166 359.1328 MDMin: 139 16:21:29 -593.235618 193.0645 MDMin: 140 16:21:29 -531.665424 215.6011 MDMin: 141 16:21:30 -577.807444 285.0910 MDMin: 142 16:21:31 -574.900188 232.0036 MDMin: 143 16:21:32 -629.303760 218.9003 MDMin: 144 16:21:33 -663.903492 206.0774 MDMin: 145 16:21:34 -776.482229 154.4759 MDMin: 146 16:21:35 -878.916364 169.0054 MDMin: 147 16:21:36 -909.307255 226.0152 MDMin: 148 16:21:37 -900.170294 160.0966 MDMin: 149 16:21:38 -936.968939 171.5148 MDMin: 150 16:21:38 -968.739097 153.7801 MDMin: 151 16:21:39 -1007.201190 238.7867 MDMin: 152 16:21:40 -1082.198074 194.3982 MDMin: 153 16:21:41 -1088.715346 127.4097 MDMin: 154 16:21:42 -1124.514460 157.6622 MDMin: 155 16:21:43 -1071.861601 216.8620 MDMin: 156 16:21:44 -1020.993002 183.6995 MDMin: 157 16:21:44 -1168.831378 105.3255 MDMin: 158 16:21:45 -1124.906346 166.3828 MDMin: 159 16:21:46 -1197.031047 146.7276 MDMin: 160 16:21:47 -1198.622898 193.9505 MDMin: 161 16:21:48 -1240.135612 177.7063 MDMin: 162 16:21:49 -1244.610416 241.6630 MDMin: 163 16:21:50 -1260.384454 218.9996 MDMin: 164 16:21:50 -1245.636731 173.8230 MDMin: 165 16:21:51 -1256.606502 156.5805 MDMin: 166 16:21:52 -1254.887439 168.1284 MDMin: 167 16:21:53 -1195.955365 153.5944 MDMin: 168 16:21:54 -1113.035869 201.0312 MDMin: 169 16:21:55 -1058.535599 207.3960 MDMin: 170 16:21:56 -1099.923003 155.3735 MDMin: 171 16:21:56 -1123.352102 155.1388 MDMin: 172 16:21:57 -1062.025193 310.1134 MDMin: 173 16:21:58 -1065.168158 104.3124 MDMin: 174 16:21:59 -1146.442989 154.8783 MDMin: 175 16:22:00 -1197.461000 127.5425 MDMin: 176 16:22:01 -1140.720868 133.1603 MDMin: 177 16:22:01 -1121.117475 213.1365 MDMin: 178 16:22:02 -1235.001556 182.3075 MDMin: 179 16:22:03 -1267.774756 189.6430 MDMin: 180 16:22:04 -1322.523697 89.7971 MDMin: 181 16:22:05 -1332.123839 31.5023 MDMin: 182 16:22:06 -1404.009286 30.5179 MDMin: 183 16:22:06 -1427.948902 30.1421 MDMin: 184 16:22:07 -1476.449883 28.4873 MDMin: 185 16:22:08 -1489.558353 25.4054 MDMin: 186 16:22:09 -1495.701181 25.4169 MDMin: 187 16:22:10 -1517.745038 26.3217 MDMin: 188 16:22:10 -1528.015075 27.2165 MDMin: 189 16:22:11 -1513.405936 31.4827 MDMin: 190 16:22:12 -1557.515736 28.5954 MDMin: 191 16:22:13 -1558.275064 28.7152 MDMin: 192 16:22:13 -1600.458107 27.3338 MDMin: 193 16:22:14 -1593.923336 26.7240 MDMin: 194 16:22:15 -1622.437441 27.8019 MDMin: 195 16:22:16 -1620.227594 26.0759 MDMin: 196 16:22:17 -1652.809822 26.0083 MDMin: 197 16:22:17 -1639.298900 29.4606 MDMin: 198 16:22:18 -1655.194934 21.6266 MDMin: 199 16:22:19 -1673.518807 24.4864 MDMin: 200 16:22:20 -1675.159940 24.8914 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1752.565594 Iterations: 18 Function evaluations: 36 Formation Energy: 11.066742487487318 Migration Energy: -4273.162760468697 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, -1252.221850172539, 10.574467880627708] [5, -2536.3856530002663, 10.866124822430265] [6, -4273.162760468697, 11.066742487487318] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [-1252.221850172539, -2536.3856530002663] Fitting Results: (array([ -3883.70505269, 168414.92496101]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-2536.3856530002663, -4273.162760468697] Fitting Results: (array([ -6658.8456004, 515307.4934247]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-1252.221850172539, -2536.3856530002663, -4273.162760468697] Fitting Results: (array([ -5104.24243373, 256628.98903986]), array([417409.30525558]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [10.574467880627708, 10.866124822430265] Fitting Results: (array([ 11.17212555, -38.25009073]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [10.866124822430265, 11.066742487487318] Fitting Results: (array([ 11.3423162, -59.5239226]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [10.574467880627708, 10.866124822430265, 11.066742487487318] Fitting Results: (array([ 11.24697727, -43.65998226]), array([0.00156987]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [-6658.845600397861, 1554.6031666681774] Vacancy Formation Energy: [11.342316203225026, 0.09533893026452667] 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" -6658.845600397861 "source-unit" "eV" "source-std-uncert-value" 1554.6031666681774 } "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" [ "fcc" ] } "host-a" { "source-value" 2.570972137153149 "source-unit" "angstrom" } "host-b" { "source-value" 2.570972137153149 "source-unit" "angstrom" } "host-c" { "source-value" 2.570972137153149 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } } { "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" 11.342316203225026 "source-unit" "eV" "source-std-uncert-value" 0.09533893026452667 } "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" [ "fcc" ] } "host-a" { "source-value" 2.570972137153149 "source-unit" "angstrom" } "host-b" { "source-value" 2.570972137153149 "source-unit" "angstrom" } "host-c" { "source-value" 2.570972137153149 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 11.631658976573775 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.570972137153149 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.570972137153149 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.570972137153149 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } ]