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 IMD_EAM_Schopf_AlNiCo_A__MO_122703700223_002 fcc [2.57097213715] 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 23:00:22 756.339866 14.7056 MDMin: 1 23:00:22 756.344979 12.0170 MDMin: 2 23:00:22 775.876815 45.3183 MDMin: 3 23:00:23 1479.844556 338.0712 MDMin: 4 23:00:24 5322.673071 749.4059 MDMin: 5 23:00:25 7510.233509 749.6813 MDMin: 6 23:00:25 7657.327572 1053.7276 MDMin: 7 23:00:26 5951.438499 920.2667 MDMin: 8 23:00:27 4804.662158 734.9515 MDMin: 9 23:00:27 4197.220219 936.6895 MDMin: 10 23:00:28 3110.038314 525.2127 MDMin: 11 23:00:28 2901.597835 509.6195 MDMin: 12 23:00:29 2734.833938 523.0042 MDMin: 13 23:00:30 2351.600491 477.1750 MDMin: 14 23:00:30 2293.119157 448.6485 MDMin: 15 23:00:30 1790.883908 462.8696 MDMin: 16 23:00:31 1679.053243 350.3319 MDMin: 17 23:00:31 1503.940408 364.7618 MDMin: 18 23:00:32 1397.929504 322.2456 MDMin: 19 23:00:32 1298.936047 338.1210 MDMin: 20 23:00:33 1131.209600 344.5288 MDMin: 21 23:00:33 1064.706702 322.6777 MDMin: 22 23:00:33 1122.313184 288.2154 MDMin: 23 23:00:34 1009.244131 323.9127 MDMin: 24 23:00:34 1021.773364 374.4656 MDMin: 25 23:00:34 1001.840575 351.6188 MDMin: 26 23:00:35 839.210154 289.3442 MDMin: 27 23:00:36 804.545954 327.3266 MDMin: 28 23:00:36 737.396092 477.9173 MDMin: 29 23:00:36 740.296086 365.4882 MDMin: 30 23:00:37 729.696694 248.7122 MDMin: 31 23:00:37 658.479023 345.8339 MDMin: 32 23:00:38 515.381443 287.3458 MDMin: 33 23:00:38 520.101248 262.7239 MDMin: 34 23:00:39 559.723155 227.0433 MDMin: 35 23:00:39 454.996905 264.6193 MDMin: 36 23:00:40 274.624360 280.1035 MDMin: 37 23:00:40 183.202646 274.5195 MDMin: 38 23:00:41 229.182318 250.3173 MDMin: 39 23:00:41 201.723191 237.5112 MDMin: 40 23:00:42 237.535505 203.8474 MDMin: 41 23:00:42 212.221951 276.0260 MDMin: 42 23:00:43 108.005975 287.2263 MDMin: 43 23:00:43 112.420703 228.8914 MDMin: 44 23:00:44 174.168186 237.5136 MDMin: 45 23:00:45 144.878894 230.1391 MDMin: 46 23:00:45 145.019061 276.5494 MDMin: 47 23:00:46 179.497298 235.1613 MDMin: 48 23:00:46 86.593315 190.9244 MDMin: 49 23:00:46 35.363245 247.9113 MDMin: 50 23:00:47 17.624379 254.4428 MDMin: 51 23:00:47 20.817614 239.7036 MDMin: 52 23:00:47 -64.568167 211.1666 MDMin: 53 23:00:48 -41.990786 210.7839 MDMin: 54 23:00:48 1.843065 192.8238 MDMin: 55 23:00:49 -8.558963 258.9568 MDMin: 56 23:00:49 114.316376 166.4911 MDMin: 57 23:00:49 83.836148 264.9725 MDMin: 58 23:00:50 100.059880 183.9288 MDMin: 59 23:00:50 20.089283 185.2190 MDMin: 60 23:00:51 -5.103128 254.7033 MDMin: 61 23:00:51 -43.533141 246.3776 MDMin: 62 23:00:52 -20.892922 230.4241 MDMin: 63 23:00:52 -45.738294 174.5542 MDMin: 64 23:00:52 17.848694 225.5315 MDMin: 65 23:00:53 -55.283637 354.9290 MDMin: 66 23:00:53 -86.465830 161.8290 MDMin: 67 23:00:54 -57.010464 198.2324 MDMin: 68 23:00:54 -99.616088 158.1418 MDMin: 69 23:00:54 -83.837404 255.1228 MDMin: 70 23:00:55 -110.155673 161.5920 MDMin: 71 23:00:55 -153.948531 143.5979 MDMin: 72 23:00:55 -191.926234 106.8245 MDMin: 73 23:00:56 -125.077393 229.0309 MDMin: 74 23:00:56 -160.413143 159.2193 MDMin: 75 23:00:56 -153.274398 295.9429 MDMin: 76 23:00:57 -131.783252 160.3018 MDMin: 77 23:00:57 -157.117783 138.9466 MDMin: 78 23:00:58 -141.949732 143.1128 MDMin: 79 23:00:58 -184.044749 156.8290 MDMin: 80 23:00:59 -189.873887 161.2256 MDMin: 81 23:00:59 -205.358441 160.3811 MDMin: 82 23:00:59 -209.572201 168.5431 MDMin: 83 23:01:00 -279.593522 143.1469 MDMin: 84 23:01:00 -279.735449 142.5438 MDMin: 85 23:01:01 -268.766529 130.0666 MDMin: 86 23:01:01 -305.619560 49.2650 MDMin: 87 23:01:01 -330.878993 18.4669 MDMin: 88 23:01:02 -348.807206 29.2763 MDMin: 89 23:01:02 -361.931874 33.3026 MDMin: 90 23:01:02 -381.944705 21.8215 MDMin: 91 23:01:03 -392.892229 21.1396 MDMin: 92 23:01:03 -385.477950 32.2507 MDMin: 93 23:01:03 -386.723736 19.3032 MDMin: 94 23:01:04 -394.161074 21.7427 MDMin: 95 23:01:04 -390.712118 26.8730 MDMin: 96 23:01:04 -400.109609 22.0035 MDMin: 97 23:01:05 -410.097654 19.4950 MDMin: 98 23:01:05 -412.955027 22.8137 MDMin: 99 23:01:05 -413.200439 22.9837 MDMin: 100 23:01:06 -408.274081 24.9695 MDMin: 101 23:01:06 -412.528204 20.7714 MDMin: 102 23:01:06 -417.130880 18.9874 MDMin: 103 23:01:07 -419.632847 24.6831 MDMin: 104 23:01:07 -428.904258 22.3133 MDMin: 105 23:01:07 -428.233818 24.0166 MDMin: 106 23:01:08 -430.735430 29.4429 MDMin: 107 23:01:08 -431.933383 23.2305 MDMin: 108 23:01:08 -434.939360 23.0755 MDMin: 109 23:01:08 -437.630874 25.7938 MDMin: 110 23:01:08 -434.230117 22.0308 MDMin: 111 23:01:09 -431.592558 26.7058 MDMin: 112 23:01:09 -440.667898 21.7935 MDMin: 113 23:01:09 -432.499738 24.3402 MDMin: 114 23:01:10 -438.627534 17.6856 MDMin: 115 23:01:10 -442.458990 29.9059 MDMin: 116 23:01:10 -439.907471 23.8133 MDMin: 117 23:01:10 -437.765208 23.3322 MDMin: 118 23:01:11 -441.312671 18.9099 MDMin: 119 23:01:11 -447.052702 22.5527 MDMin: 120 23:01:11 -444.382591 19.8539 MDMin: 121 23:01:11 -447.623629 22.2028 MDMin: 122 23:01:12 -450.345431 21.6448 MDMin: 123 23:01:12 -447.005981 24.1161 MDMin: 124 23:01:12 -452.222055 20.1207 MDMin: 125 23:01:13 -446.974954 28.3471 MDMin: 126 23:01:13 -450.051601 24.2111 MDMin: 127 23:01:13 -457.520550 22.3906 MDMin: 128 23:01:14 -458.681001 24.1020 MDMin: 129 23:01:14 -461.220728 27.4291 MDMin: 130 23:01:14 -457.049363 21.0921 MDMin: 131 23:01:15 -456.664736 23.2234 MDMin: 132 23:01:15 -456.093143 24.0031 MDMin: 133 23:01:15 -466.415241 24.4674 MDMin: 134 23:01:15 -467.520563 21.9279 MDMin: 135 23:01:16 -462.846989 30.7631 MDMin: 136 23:01:16 -464.998563 24.3290 MDMin: 137 23:01:16 -461.884202 24.1296 MDMin: 138 23:01:16 -463.074839 22.2802 MDMin: 139 23:01:17 -463.464088 21.0595 MDMin: 140 23:01:17 -459.996953 20.7580 MDMin: 141 23:01:17 -463.992557 16.1865 MDMin: 142 23:01:18 -469.566009 21.2454 MDMin: 143 23:01:18 -467.963756 21.6151 MDMin: 144 23:01:18 -469.210702 16.0261 MDMin: 145 23:01:18 -470.289485 20.4244 MDMin: 146 23:01:19 -460.094593 26.4461 MDMin: 147 23:01:19 -462.954074 18.3988 MDMin: 148 23:01:19 -465.080643 22.4760 MDMin: 149 23:01:20 -472.936272 20.3300 MDMin: 150 23:01:20 -464.692827 24.1099 MDMin: 151 23:01:20 -469.443227 30.7188 MDMin: 152 23:01:21 -473.187343 19.1227 MDMin: 153 23:01:21 -471.595910 22.1385 MDMin: 154 23:01:21 -467.271455 28.7702 MDMin: 155 23:01:21 -471.212742 26.8243 MDMin: 156 23:01:22 -471.810706 21.2448 MDMin: 157 23:01:22 -475.384595 24.3236 MDMin: 158 23:01:22 -475.819967 21.5406 MDMin: 159 23:01:22 -478.948297 23.8933 MDMin: 160 23:01:23 -481.962302 25.6077 MDMin: 161 23:01:23 -473.843177 24.4562 MDMin: 162 23:01:23 -474.104781 22.0776 MDMin: 163 23:01:23 -479.224833 19.7908 MDMin: 164 23:01:24 -479.934011 17.3356 MDMin: 165 23:01:24 -476.611640 24.2630 MDMin: 166 23:01:24 -476.485394 21.1367 MDMin: 167 23:01:24 -481.178073 24.6637 MDMin: 168 23:01:25 -473.332464 25.1280 MDMin: 169 23:01:25 -465.564966 23.1390 MDMin: 170 23:01:25 -476.695757 20.1093 MDMin: 171 23:01:26 -479.970776 22.7441 MDMin: 172 23:01:26 -477.932624 23.7887 MDMin: 173 23:01:26 -475.127923 24.3984 MDMin: 174 23:01:27 -478.632419 24.4625 MDMin: 175 23:01:27 -471.073685 19.2209 MDMin: 176 23:01:27 -481.914972 24.3477 MDMin: 177 23:01:28 -480.763605 24.4924 MDMin: 178 23:01:28 -479.881774 26.0075 MDMin: 179 23:01:28 -486.844732 20.9928 MDMin: 180 23:01:28 -483.830520 19.0410 MDMin: 181 23:01:29 -475.595193 21.9403 MDMin: 182 23:01:29 -483.605234 22.8251 MDMin: 183 23:01:29 -478.541063 26.1336 MDMin: 184 23:01:30 -477.996463 19.7821 MDMin: 185 23:01:30 -488.105140 19.0195 MDMin: 186 23:01:30 -489.538185 22.0764 MDMin: 187 23:01:30 -485.612181 20.4244 MDMin: 188 23:01:31 -487.355055 24.1835 MDMin: 189 23:01:31 -482.442217 20.5453 MDMin: 190 23:01:31 -486.944212 19.4556 MDMin: 191 23:01:32 -485.206765 21.3844 MDMin: 192 23:01:32 -487.776150 24.1282 MDMin: 193 23:01:32 -484.297789 24.3955 MDMin: 194 23:01:32 -490.781937 20.9437 MDMin: 195 23:01:33 -480.650977 20.7933 MDMin: 196 23:01:33 -481.419172 21.2127 MDMin: 197 23:01:33 -487.854811 24.0110 MDMin: 198 23:01:34 -489.809110 21.6750 MDMin: 199 23:01:34 -487.849338 20.1995 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 498.710442 Iterations: 20 Function evaluations: 40 Formation Energy: 10.5741770288 Migration Energy: -1250.80287921 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:01:48 1466.178448 14.9331 MDMin: 1 23:01:49 1466.349433 12.2609 MDMin: 2 23:01:50 1486.832438 46.7093 MDMin: 3 23:01:51 2205.181043 337.4647 MDMin: 4 23:01:52 5857.932821 563.3184 MDMin: 5 23:01:55 13239.735172 860.0221 MDMin: 6 23:01:56 14249.714042 809.4353 MDMin: 7 23:01:59 13577.057623 965.2806 MDMin: 8 23:02:00 11956.108002 1076.0294 MDMin: 9 23:02:02 11620.912338 880.5971 MDMin: 10 23:02:03 10547.971948 654.9098 MDMin: 11 23:02:05 7821.498048 778.2602 MDMin: 12 23:02:06 7062.806848 687.1628 MDMin: 13 23:02:07 6354.929329 507.3703 MDMin: 14 23:02:09 5642.688848 459.7769 MDMin: 15 23:02:10 4947.766274 456.3496 MDMin: 16 23:02:12 5083.739747 590.6835 MDMin: 17 23:02:13 4440.840008 431.7087 MDMin: 18 23:02:15 4286.071383 494.9439 MDMin: 19 23:02:16 4063.960357 442.6077 MDMin: 20 23:02:18 3660.665028 405.2124 MDMin: 21 23:02:19 3557.120062 434.1046 MDMin: 22 23:02:20 3240.062626 415.3961 MDMin: 23 23:02:22 3149.996166 407.3993 MDMin: 24 23:02:23 2996.132307 381.9582 MDMin: 25 23:02:24 2852.203183 362.3013 MDMin: 26 23:02:25 2881.420473 425.3311 MDMin: 27 23:02:26 2741.837056 369.5749 MDMin: 28 23:02:27 2625.394555 386.8316 MDMin: 29 23:02:28 2474.506781 339.0442 MDMin: 30 23:02:29 2190.590630 366.5324 MDMin: 31 23:02:30 2159.355068 371.0743 MDMin: 32 23:02:31 2045.338945 359.5378 MDMin: 33 23:02:32 2005.004114 298.1046 MDMin: 34 23:02:33 1881.869167 366.1200 MDMin: 35 23:02:35 1799.199401 322.3351 MDMin: 36 23:02:36 1847.625896 287.8825 MDMin: 37 23:02:37 1953.861558 330.9587 MDMin: 38 23:02:38 2073.878787 305.9301 MDMin: 39 23:02:39 1799.076317 378.5603 MDMin: 40 23:02:40 1659.251298 368.9118 MDMin: 41 23:02:41 1472.223524 317.6940 MDMin: 42 23:02:42 1283.892193 349.4537 MDMin: 43 23:02:43 1354.786289 311.6057 MDMin: 44 23:02:43 1226.165946 285.9602 MDMin: 45 23:02:44 1180.834072 295.8403 MDMin: 46 23:02:45 1147.988233 309.3003 MDMin: 47 23:02:46 982.253554 337.3116 MDMin: 48 23:02:47 1067.528938 289.0738 MDMin: 49 23:02:48 1172.763552 329.9195 MDMin: 50 23:02:49 1159.735295 295.9537 MDMin: 51 23:02:49 1012.647138 286.0553 MDMin: 52 23:02:50 826.370432 322.0249 MDMin: 53 23:02:51 921.020882 308.6349 MDMin: 54 23:02:52 727.421152 260.1581 MDMin: 55 23:02:52 693.189053 423.0644 MDMin: 56 23:02:53 648.190282 296.1951 MDMin: 57 23:02:54 626.548551 281.6398 MDMin: 58 23:02:55 634.777487 272.7723 MDMin: 59 23:02:55 505.630177 266.6233 MDMin: 60 23:02:56 600.444695 299.6285 MDMin: 61 23:02:57 627.427504 289.7143 MDMin: 62 23:02:58 548.871336 262.3194 MDMin: 63 23:02:58 675.384160 265.9870 MDMin: 64 23:02:59 463.269802 335.4335 MDMin: 65 23:03:00 488.210991 392.6913 MDMin: 66 23:03:01 303.053079 296.0939 MDMin: 67 23:03:02 313.424461 249.4461 MDMin: 68 23:03:03 255.314643 289.3311 MDMin: 69 23:03:04 361.284404 272.9966 MDMin: 70 23:03:05 300.095350 231.7699 MDMin: 71 23:03:05 303.108691 290.6282 MDMin: 72 23:03:06 199.053746 304.6875 MDMin: 73 23:03:07 253.656936 252.0990 MDMin: 74 23:03:08 285.006783 254.9383 MDMin: 75 23:03:09 277.839479 241.7647 MDMin: 76 23:03:10 323.472589 276.1281 MDMin: 77 23:03:11 202.406382 253.3589 MDMin: 78 23:03:12 177.669074 262.8193 MDMin: 79 23:03:13 138.907772 246.0630 MDMin: 80 23:03:14 128.683440 243.1934 MDMin: 81 23:03:15 105.128833 292.9293 MDMin: 82 23:03:15 26.490149 249.9404 MDMin: 83 23:03:16 31.994014 266.9601 MDMin: 84 23:03:17 -36.834149 286.2622 MDMin: 85 23:03:17 -84.164326 200.1071 MDMin: 86 23:03:18 -193.297704 183.4661 MDMin: 87 23:03:19 -123.800397 281.1864 MDMin: 88 23:03:20 -183.005089 291.2557 MDMin: 89 23:03:21 -278.967903 257.1446 MDMin: 90 23:03:22 -317.949947 222.8019 MDMin: 91 23:03:23 -408.369617 182.4583 MDMin: 92 23:03:23 -359.357060 207.3977 MDMin: 93 23:03:24 -399.099265 221.7492 MDMin: 94 23:03:25 -370.243856 235.3950 MDMin: 95 23:03:26 -400.963435 186.4155 MDMin: 96 23:03:27 -471.534889 168.1431 MDMin: 97 23:03:27 -513.254841 155.8345 MDMin: 98 23:03:28 -535.591695 154.1824 MDMin: 99 23:03:29 -504.425923 247.8522 MDMin: 100 23:03:29 -622.844530 168.4283 MDMin: 101 23:03:30 -649.535754 156.2237 MDMin: 102 23:03:31 -629.208765 166.4356 MDMin: 103 23:03:31 -610.023111 156.8758 MDMin: 104 23:03:32 -607.967426 161.3153 MDMin: 105 23:03:33 -626.238444 217.8226 MDMin: 106 23:03:33 -675.693034 157.3664 MDMin: 107 23:03:34 -723.669458 98.5008 MDMin: 108 23:03:35 -762.130385 28.0179 MDMin: 109 23:03:35 -780.065813 25.1695 MDMin: 110 23:03:36 -792.665224 26.9750 MDMin: 111 23:03:36 -807.619433 21.2800 MDMin: 112 23:03:37 -833.293533 22.7629 MDMin: 113 23:03:37 -833.620468 25.1547 MDMin: 114 23:03:38 -829.901311 23.9338 MDMin: 115 23:03:39 -859.425337 24.5062 MDMin: 116 23:03:39 -856.144221 26.8789 MDMin: 117 23:03:40 -880.364024 20.2835 MDMin: 118 23:03:40 -892.231004 25.1723 MDMin: 119 23:03:41 -880.026255 21.0125 MDMin: 120 23:03:42 -900.289244 28.4877 MDMin: 121 23:03:42 -912.390290 25.6337 MDMin: 122 23:03:43 -911.489950 27.0690 MDMin: 123 23:03:44 -917.262707 27.2103 MDMin: 124 23:03:44 -911.660291 24.2576 MDMin: 125 23:03:45 -911.628679 24.7231 MDMin: 126 23:03:45 -930.207068 18.9205 MDMin: 127 23:03:46 -940.791285 24.5302 MDMin: 128 23:03:47 -943.631891 24.2087 MDMin: 129 23:03:48 -947.092044 26.0498 MDMin: 130 23:03:48 -952.294592 23.1817 MDMin: 131 23:03:49 -955.451536 29.7211 MDMin: 132 23:03:50 -958.124497 24.8570 MDMin: 133 23:03:50 -964.207279 25.6361 MDMin: 134 23:03:51 -963.872787 30.3824 MDMin: 135 23:03:51 -947.664476 29.3990 MDMin: 136 23:03:52 -961.742335 21.3372 MDMin: 137 23:03:52 -963.965088 24.1291 MDMin: 138 23:03:53 -965.153508 23.8915 MDMin: 139 23:03:53 -983.053403 20.1836 MDMin: 140 23:03:54 -981.041215 22.5846 MDMin: 141 23:03:55 -958.318539 22.0965 MDMin: 142 23:03:55 -979.246861 21.4666 MDMin: 143 23:03:56 -967.689394 23.3019 MDMin: 144 23:03:57 -976.086331 23.7997 MDMin: 145 23:03:57 -982.061043 24.7207 MDMin: 146 23:03:58 -974.430147 23.3624 MDMin: 147 23:03:59 -985.021299 26.3784 MDMin: 148 23:03:59 -971.395473 24.9356 MDMin: 149 23:04:00 -973.891163 27.8449 MDMin: 150 23:04:01 -991.032139 22.3111 MDMin: 151 23:04:01 -990.995608 21.2969 MDMin: 152 23:04:02 -992.080678 30.4760 MDMin: 153 23:04:02 -994.970245 26.5732 MDMin: 154 23:04:03 -994.679318 20.3464 MDMin: 155 23:04:03 -1008.142346 20.9573 MDMin: 156 23:04:04 -1010.867978 22.8561 MDMin: 157 23:04:05 -1020.161346 22.0140 MDMin: 158 23:04:05 -1008.311049 25.1903 MDMin: 159 23:04:06 -1010.247159 24.2618 MDMin: 160 23:04:06 -1020.264824 21.6503 MDMin: 161 23:04:07 -1028.025765 22.1176 MDMin: 162 23:04:07 -1012.723395 24.1534 MDMin: 163 23:04:08 -1020.218447 20.4047 MDMin: 164 23:04:08 -1009.515255 22.5847 MDMin: 165 23:04:09 -1017.628445 23.6117 MDMin: 166 23:04:09 -1034.757235 24.8481 MDMin: 167 23:04:10 -1036.265502 22.1330 MDMin: 168 23:04:11 -1025.922482 42.8787 MDMin: 169 23:04:11 -1031.272103 21.4489 MDMin: 170 23:04:12 -1034.521066 24.9148 MDMin: 171 23:04:12 -1031.528294 22.5103 MDMin: 172 23:04:13 -1036.935746 24.4672 MDMin: 173 23:04:13 -1033.788839 19.8749 MDMin: 174 23:04:14 -1028.621132 23.5568 MDMin: 175 23:04:14 -1043.797816 22.3323 MDMin: 176 23:04:15 -1033.906239 25.4072 MDMin: 177 23:04:15 -1041.369841 22.2560 MDMin: 178 23:04:16 -1039.015940 24.1390 MDMin: 179 23:04:16 -1035.087205 20.9924 MDMin: 180 23:04:17 -1049.654269 26.3984 MDMin: 181 23:04:17 -1043.199818 23.2410 MDMin: 182 23:04:18 -1033.687761 32.8222 MDMin: 183 23:04:19 -1044.339312 22.1786 MDMin: 184 23:04:19 -1047.855710 24.1347 MDMin: 185 23:04:20 -1032.480243 25.9134 MDMin: 186 23:04:20 -1049.532978 27.3710 MDMin: 187 23:04:21 -1031.652997 26.1621 MDMin: 188 23:04:21 -1043.288388 21.9236 MDMin: 189 23:04:22 -1048.541744 21.0107 MDMin: 190 23:04:23 -1046.250542 21.4384 MDMin: 191 23:04:24 -1036.852958 24.2967 MDMin: 192 23:04:24 -1053.612009 21.0986 MDMin: 193 23:04:25 -1053.863018 21.1878 MDMin: 194 23:04:25 -1056.421651 24.2135 MDMin: 195 23:04:26 -1061.176885 24.8383 MDMin: 196 23:04:26 -1065.412024 29.1681 MDMin: 197 23:04:27 -1055.412963 26.0472 MDMin: 198 23:04:27 -1057.582554 25.5138 MDMin: 199 23:04:28 -1055.910844 28.9713 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1061.016705 Iterations: 22 Function evaluations: 44 Formation Energy: 10.8692972952 Migration Energy: -2522.93545935 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:04:47 2524.858238 15.0308 MDMin: 1 23:04:48 2525.020336 12.3702 MDMin: 2 23:04:49 2545.830763 47.3347 MDMin: 3 23:04:51 3268.492482 336.6262 MDMin: 4 23:04:53 6980.664197 567.3799 MDMin: 5 23:04:57 15804.377545 879.5845 MDMin: 6 23:05:00 23094.194020 895.7278 MDMin: 7 23:05:04 23440.164285 1332.0885 MDMin: 8 23:05:07 23065.782192 946.2993 MDMin: 9 23:05:11 20476.845542 1231.0345 MDMin: 10 23:05:14 18238.838808 736.8695 MDMin: 11 23:05:17 15703.430267 691.1167 MDMin: 12 23:05:20 14220.876069 647.8033 MDMin: 13 23:05:23 13206.493886 680.1717 MDMin: 14 23:05:25 12191.200847 542.3577 MDMin: 15 23:05:27 11226.281258 527.0191 MDMin: 16 23:05:29 10606.700993 469.8176 MDMin: 17 23:05:31 10116.558128 558.0662 MDMin: 18 23:05:33 9784.127925 693.5879 MDMin: 19 23:05:34 8701.187700 527.3370 MDMin: 20 23:05:36 8617.769067 503.8339 MDMin: 21 23:05:37 8300.295264 512.8154 MDMin: 22 23:05:39 7784.048239 445.5851 MDMin: 23 23:05:41 7688.615891 410.5487 MDMin: 24 23:05:42 7204.625377 419.5602 MDMin: 25 23:05:43 7067.984528 422.2457 MDMin: 26 23:05:45 6781.262810 424.4391 MDMin: 27 23:05:46 6549.592173 470.3148 MDMin: 28 23:05:48 6188.450341 430.5747 MDMin: 29 23:05:49 6315.521349 415.8442 MDMin: 30 23:05:50 6300.340112 466.4058 MDMin: 31 23:05:52 5298.598875 382.3416 MDMin: 32 23:05:53 5788.484085 454.3677 MDMin: 33 23:05:55 5382.688756 375.7562 MDMin: 34 23:05:56 4944.857590 543.4805 MDMin: 35 23:05:57 5000.565839 398.4461 MDMin: 36 23:05:58 4831.419159 397.3535 MDMin: 37 23:06:00 4574.683298 417.8538 MDMin: 38 23:06:01 4315.056963 475.5173 MDMin: 39 23:06:02 4072.395981 454.6323 MDMin: 40 23:06:03 4346.429971 354.5966 MDMin: 41 23:06:04 4103.053179 371.3042 MDMin: 42 23:06:06 3950.715510 515.3597 MDMin: 43 23:06:07 3945.916250 348.3469 MDMin: 44 23:06:08 3771.048466 362.8909 MDMin: 45 23:06:09 3980.597716 409.4130 MDMin: 46 23:06:10 3521.918241 384.3588 MDMin: 47 23:06:11 3297.067683 434.2274 MDMin: 48 23:06:13 3179.862679 338.0081 MDMin: 49 23:06:14 3091.969118 335.2739 MDMin: 50 23:06:15 3064.030561 377.7963 MDMin: 51 23:06:16 2964.769946 459.7490 MDMin: 52 23:06:17 2820.518688 299.4220 MDMin: 53 23:06:18 2741.439663 324.9343 MDMin: 54 23:06:19 2701.191031 434.8624 MDMin: 55 23:06:21 2618.603654 390.1466 MDMin: 56 23:06:22 2530.575363 333.0767 MDMin: 57 23:06:23 2621.862429 335.1779 MDMin: 58 23:06:24 2368.216155 331.5899 MDMin: 59 23:06:25 2233.215475 479.2040 MDMin: 60 23:06:26 2161.793911 355.0235 MDMin: 61 23:06:27 2278.919085 315.5511 MDMin: 62 23:06:28 2526.662610 430.4570 MDMin: 63 23:06:29 2366.596141 319.9804 MDMin: 64 23:06:31 2426.712868 302.2448 MDMin: 65 23:06:32 2530.471285 330.9583 MDMin: 66 23:06:33 2054.268549 325.5043 MDMin: 67 23:06:34 1897.751505 312.7615 MDMin: 68 23:06:35 1712.009317 305.5901 MDMin: 69 23:06:36 1524.360262 409.2638 MDMin: 70 23:06:37 1449.371672 364.0188 MDMin: 71 23:06:38 1488.090304 306.2133 MDMin: 72 23:06:39 1582.439481 381.4173 MDMin: 73 23:06:40 1333.743783 290.9651 MDMin: 74 23:06:41 1111.463705 367.8771 MDMin: 75 23:06:42 1337.895955 337.2342 MDMin: 76 23:06:43 1253.252629 297.4037 MDMin: 77 23:06:44 1113.305238 293.3948 MDMin: 78 23:06:45 1033.924589 303.4916 MDMin: 79 23:06:46 1130.954976 288.4736 MDMin: 80 23:06:47 854.270037 293.0062 MDMin: 81 23:06:49 752.468049 299.0442 MDMin: 82 23:06:50 829.607305 301.4832 MDMin: 83 23:06:51 963.498123 367.6331 MDMin: 84 23:06:52 903.205692 324.0010 MDMin: 85 23:06:53 823.710284 318.9994 MDMin: 86 23:06:54 843.163018 281.0730 MDMin: 87 23:06:55 856.535128 339.8584 MDMin: 88 23:06:56 661.751403 301.7248 MDMin: 89 23:06:57 765.222439 297.5547 MDMin: 90 23:06:58 652.972612 276.1398 MDMin: 91 23:06:59 732.555662 346.0392 MDMin: 92 23:07:00 552.578558 345.7022 MDMin: 93 23:07:01 573.400413 335.9074 MDMin: 94 23:07:02 557.928063 296.7740 MDMin: 95 23:07:03 634.652980 272.8163 MDMin: 96 23:07:04 653.902529 314.9439 MDMin: 97 23:07:05 757.402669 341.0791 MDMin: 98 23:07:06 537.166193 314.5469 MDMin: 99 23:07:07 636.545316 268.9499 MDMin: 100 23:07:09 817.590302 289.1554 MDMin: 101 23:07:10 542.904157 324.6248 MDMin: 102 23:07:11 402.859623 290.1735 MDMin: 103 23:07:12 402.187684 289.3859 MDMin: 104 23:07:13 262.329007 256.6554 MDMin: 105 23:07:14 279.822941 289.5749 MDMin: 106 23:07:15 95.372534 307.5138 MDMin: 107 23:07:16 205.563016 297.7846 MDMin: 108 23:07:17 244.172441 268.6198 MDMin: 109 23:07:18 326.701914 278.8724 MDMin: 110 23:07:19 342.530296 269.6325 MDMin: 111 23:07:20 79.161574 266.0779 MDMin: 112 23:07:21 24.266779 310.6224 MDMin: 113 23:07:22 -3.784283 265.3490 MDMin: 114 23:07:23 -8.141339 301.5820 MDMin: 115 23:07:24 -62.881811 280.4873 MDMin: 116 23:07:25 -20.358630 340.3919 MDMin: 117 23:07:26 -165.700950 273.2165 MDMin: 118 23:07:27 -273.733974 301.9412 MDMin: 119 23:07:28 -204.589510 224.5055 MDMin: 120 23:07:29 -254.314218 301.0022 MDMin: 121 23:07:30 -192.506654 277.4816 MDMin: 122 23:07:31 -15.956039 283.6690 MDMin: 123 23:07:32 110.629780 333.7748 MDMin: 124 23:07:33 236.782548 290.8705 MDMin: 125 23:07:34 369.819441 272.1820 MDMin: 126 23:07:35 328.472060 291.8504 MDMin: 127 23:07:36 299.577170 253.2771 MDMin: 128 23:07:37 126.530772 322.4419 MDMin: 129 23:07:38 140.444932 202.8922 MDMin: 130 23:07:39 44.511256 212.4481 MDMin: 131 23:07:40 31.907416 237.9781 MDMin: 132 23:07:41 -51.887018 319.4062 MDMin: 133 23:07:42 26.537517 308.2995 MDMin: 134 23:07:43 5.028010 286.8602 MDMin: 135 23:07:44 -91.249635 268.9519 MDMin: 136 23:07:45 -295.420101 296.9988 MDMin: 137 23:07:46 -299.235302 275.7374 MDMin: 138 23:07:47 -270.200522 282.1098 MDMin: 139 23:07:48 -349.758993 217.0906 MDMin: 140 23:07:49 -344.047582 320.5367 MDMin: 141 23:07:50 -493.542830 173.4888 MDMin: 142 23:07:51 -477.848226 258.8814 MDMin: 143 23:07:52 -512.487020 322.8218 MDMin: 144 23:07:53 -375.057403 260.4986 MDMin: 145 23:07:54 -422.355169 209.1388 MDMin: 146 23:07:55 -372.149840 273.0953 MDMin: 147 23:07:56 -310.229629 356.1089 MDMin: 148 23:07:57 -266.982143 192.3025 MDMin: 149 23:07:58 -315.679546 187.3783 MDMin: 150 23:07:59 -591.502333 242.2542 MDMin: 151 23:08:00 -554.150791 270.0634 MDMin: 152 23:08:01 -596.150478 197.9554 MDMin: 153 23:08:02 -611.388399 263.1664 MDMin: 154 23:08:03 -510.826568 281.2946 MDMin: 155 23:08:04 -641.192892 251.7403 MDMin: 156 23:08:05 -794.084209 254.2628 MDMin: 157 23:08:06 -789.318720 352.2661 MDMin: 158 23:08:07 -886.371099 254.3118 MDMin: 159 23:08:08 -888.053384 280.0118 MDMin: 160 23:08:09 -942.042019 303.6801 MDMin: 161 23:08:10 -957.177766 240.3501 MDMin: 162 23:08:11 -985.749874 160.3025 MDMin: 163 23:08:12 -1039.615147 313.5112 MDMin: 164 23:08:13 -1104.014735 208.6203 MDMin: 165 23:08:13 -1069.590715 395.8944 MDMin: 166 23:08:14 -1084.174384 212.9038 MDMin: 167 23:08:15 -1034.580044 264.0432 MDMin: 168 23:08:16 -971.333728 215.4214 MDMin: 169 23:08:17 -847.052482 168.7884 MDMin: 170 23:08:18 -907.976544 236.1343 MDMin: 171 23:08:19 -922.597302 236.9292 MDMin: 172 23:08:20 -900.812559 205.5828 MDMin: 173 23:08:21 -928.496534 160.9636 MDMin: 174 23:08:22 -957.850475 190.3631 MDMin: 175 23:08:23 -925.682124 244.8956 MDMin: 176 23:08:24 -957.286535 140.0739 MDMin: 177 23:08:25 -935.163955 193.6150 MDMin: 178 23:08:25 -929.890830 272.4868 MDMin: 179 23:08:26 -983.721867 167.7619 MDMin: 180 23:08:27 -1024.234089 160.5347 MDMin: 181 23:08:28 -1113.841997 224.3179 MDMin: 182 23:08:29 -1215.980638 164.9407 MDMin: 183 23:08:30 -1259.473479 102.0815 MDMin: 184 23:08:31 -1349.254575 62.0381 MDMin: 185 23:08:32 -1369.844979 24.6952 MDMin: 186 23:08:33 -1428.965392 22.3805 MDMin: 187 23:08:33 -1459.811333 23.7635 MDMin: 188 23:08:34 -1489.395639 28.3916 MDMin: 189 23:08:35 -1473.529608 38.1236 MDMin: 190 23:08:36 -1496.261995 32.8135 MDMin: 191 23:08:36 -1529.488266 27.9384 MDMin: 192 23:08:37 -1517.990223 26.2943 MDMin: 193 23:08:38 -1550.307907 24.3426 MDMin: 194 23:08:39 -1558.682015 27.9003 MDMin: 195 23:08:40 -1564.238811 24.0689 MDMin: 196 23:08:40 -1610.843562 25.0458 MDMin: 197 23:08:41 -1559.348509 38.0332 MDMin: 198 23:08:42 -1560.094516 24.8295 MDMin: 199 23:08:43 -1616.968122 23.2123 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1673.951913 Iterations: 19 Function evaluations: 38 Formation Energy: 11.0655559413 Migration Energy: -4194.54789285 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, -1250.8028792058235, 10.574177028752729] [5, -2522.9354593513635, 10.869297295209435] [6, -4194.547892854171, 11.065555941282128] [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: [-1250.8028792058235, -2522.9354593513635] Fitting Results: (array([ -3857.63193688, 166837.05969122]), 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: [-2522.9354593513635, -4194.547892854171] Fitting Results: (array([ -6490.718818 , 495972.9198305]), 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: [-1250.8028792058235, -2522.9354593513635, -4194.547892854171] Fitting Results: (array([ -5015.69255063, 250535.62949789]), array([375770.37582542]), 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: [10.574177028752729, 10.869297295209435] Fitting Results: (array([ 11.17893167, -38.70429724]), 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: [10.869297295209435, 11.065555941282128] Fitting Results: (array([ 11.33514199, -58.2305873 ]), 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: [10.574177028752729, 10.869297295209435, 11.065555941282128] Fitting Results: (array([ 11.24763469, -43.66979249]), array([0.00132255]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [-6490.718817995389, 1475.0262673687612] Vacancy Formation Energy: [11.33514199357978, 0.08756478912767067] FIRE Uncertainty: 0.0031724739988 [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" -6490.718817995389 "source-unit" "eV" "source-std-uncert-value" 1475.0262673687612 } "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" 2.57097213715 "source-unit" "angstrom" } "host-b" { "source-value" 2.57097213715 "source-unit" "angstrom" } "host-c" { "source-value" 2.57097213715 "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" 11.33514199357978 "source-unit" "eV" "source-std-uncert-value" 0.08756478912767067 } "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" 2.57097213715 "source-unit" "angstrom" } "host-b" { "source-value" 2.57097213715 "source-unit" "angstrom" } "host-c" { "source-value" 2.57097213715 "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" 11.631658976573764 "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" 2.57097213715 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.57097213715 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.57097213715 "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" ] } } ]