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_2006B_AlNiCo__MO_128037485276_003 fcc [6.400107890367508] 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 16:11:41 -938.010815 11.8936 MDMin: 1 16:11:43 -937.280969 12.9003 MDMin: 2 16:11:43 -927.903964 13.0828 MDMin: 3 16:11:44 -910.108057 9.2258 MDMin: 4 16:11:44 -907.725342 8.6733 MDMin: 5 16:11:44 -903.576468 14.0777 MDMin: 6 16:11:45 -900.257800 8.6629 MDMin: 7 16:11:45 -897.950100 9.9912 MDMin: 8 16:11:45 -895.774829 10.3194 MDMin: 9 16:11:45 -895.417393 8.4576 MDMin: 10 16:11:45 -893.873515 7.4975 MDMin: 11 16:11:45 -894.143696 5.4903 MDMin: 12 16:11:45 -892.002095 9.3042 MDMin: 13 16:11:46 -891.776772 8.7801 MDMin: 14 16:11:46 -890.435954 4.9047 MDMin: 15 16:11:46 -890.834494 4.5066 MDMin: 16 16:11:46 -888.880618 6.3599 MDMin: 17 16:11:47 -890.119848 4.5984 MDMin: 18 16:11:47 -888.474293 3.4821 MDMin: 19 16:11:47 -889.140110 3.5330 MDMin: 20 16:11:47 -887.341218 5.5301 MDMin: 21 16:11:48 -888.364114 4.4375 MDMin: 22 16:11:48 -887.527260 4.3054 MDMin: 23 16:11:48 -887.907439 4.3737 MDMin: 24 16:11:48 -887.220030 5.4311 MDMin: 25 16:11:49 -887.733410 4.5553 MDMin: 26 16:11:49 -887.199926 4.7580 MDMin: 27 16:11:49 -887.650679 5.9012 MDMin: 28 16:11:49 -887.081681 5.5379 MDMin: 29 16:11:49 -887.483727 4.0290 MDMin: 30 16:11:49 -887.023043 4.4430 MDMin: 31 16:11:50 -887.447476 4.7870 MDMin: 32 16:11:50 -887.038532 4.5865 MDMin: 33 16:11:50 -887.295343 5.6234 MDMin: 34 16:11:50 -886.881434 4.7813 MDMin: 35 16:11:51 -887.191680 2.6539 MDMin: 36 16:11:51 -886.962614 2.9988 MDMin: 37 16:11:51 -887.103247 3.0063 MDMin: 38 16:11:51 -886.738290 5.4321 MDMin: 39 16:11:51 -887.049707 3.5315 MDMin: 40 16:11:51 -886.813191 3.4266 MDMin: 41 16:11:51 -886.959677 3.4560 MDMin: 42 16:11:52 -886.648079 4.7059 MDMin: 43 16:11:52 -886.868197 4.4743 MDMin: 44 16:11:52 -886.556110 3.9292 MDMin: 45 16:11:52 -886.580952 4.3471 MDMin: 46 16:11:52 -886.411527 3.7663 MDMin: 47 16:11:52 -886.351089 3.5122 MDMin: 48 16:11:52 -886.204210 5.8179 MDMin: 49 16:11:52 -886.149097 7.5009 MDMin: 50 16:11:52 -886.065847 5.8647 MDMin: 51 16:11:52 -886.016411 4.6439 MDMin: 52 16:11:52 -885.946067 5.5808 MDMin: 53 16:11:52 -885.911382 6.3521 MDMin: 54 16:11:53 -885.893048 2.9364 MDMin: 55 16:11:53 -885.795193 3.2618 MDMin: 56 16:11:53 -885.784078 6.0156 MDMin: 57 16:11:53 -885.710708 8.7199 MDMin: 58 16:11:53 -885.825584 4.3538 MDMin: 59 16:11:53 -885.679472 3.3729 MDMin: 60 16:11:53 -885.630900 4.2435 MDMin: 61 16:11:54 -885.619710 6.9924 MDMin: 62 16:11:54 -885.659634 5.9024 MDMin: 63 16:11:54 -885.608222 3.6122 MDMin: 64 16:11:54 -885.532670 4.5799 MDMin: 65 16:11:55 -885.565590 6.7443 MDMin: 66 16:11:55 -885.565734 5.4183 MDMin: 67 16:11:55 -885.542023 3.3062 MDMin: 68 16:11:56 -885.455616 4.0425 MDMin: 69 16:11:56 -885.532442 7.1260 MDMin: 70 16:11:57 -885.526496 4.8507 MDMin: 71 16:11:57 -885.469245 4.8764 MDMin: 72 16:11:57 -885.485098 7.3038 MDMin: 73 16:11:58 -885.531160 7.7645 MDMin: 74 16:11:58 -885.577422 5.7800 MDMin: 75 16:11:58 -885.525475 3.2924 MDMin: 76 16:11:58 -885.438447 3.2918 MDMin: 77 16:11:59 -885.477787 4.2994 MDMin: 78 16:11:59 -885.451134 4.5047 MDMin: 79 16:11:59 -885.468403 4.2999 MDMin: 80 16:11:59 -885.448837 4.5713 MDMin: 81 16:11:59 -885.465531 5.2016 MDMin: 82 16:12:00 -885.463498 6.1523 MDMin: 83 16:12:00 -885.499090 5.1303 MDMin: 84 16:12:00 -885.462177 4.6132 MDMin: 85 16:12:00 -885.464655 6.3595 MDMin: 86 16:12:01 -885.505263 7.5722 MDMin: 87 16:12:01 -885.565577 4.2467 MDMin: 88 16:12:01 -885.464393 2.5042 MDMin: 89 16:12:01 -885.452333 3.9343 MDMin: 90 16:12:02 -885.469194 6.6813 MDMin: 91 16:12:02 -885.527495 6.4043 MDMin: 92 16:12:03 -885.526492 3.1167 MDMin: 93 16:12:03 -885.388888 3.6265 MDMin: 94 16:12:04 -885.559166 6.6129 MDMin: 95 16:12:04 -885.480333 5.1133 MDMin: 96 16:12:04 -885.493867 2.4897 MDMin: 97 16:12:05 -885.419736 3.8036 MDMin: 98 16:12:05 -885.509835 6.9210 MDMin: 99 16:12:05 -885.483934 7.4911 MDMin: 100 16:12:06 -885.550781 3.3510 MDMin: 101 16:12:06 -885.293921 2.2005 MDMin: 102 16:12:07 -885.839852 3.5456 MDMin: 103 16:12:07 -884.805704 4.3450 MDMin: 104 16:12:08 -885.815485 3.0803 MDMin: 105 16:12:08 -885.384944 3.1797 MDMin: 106 16:12:08 -885.486241 4.4022 MDMin: 107 16:12:09 -885.242346 5.7862 MDMin: 108 16:12:09 -885.668555 8.4434 MDMin: 109 16:12:10 -885.496849 2.2702 MDMin: 110 16:12:10 -885.228867 3.8851 MDMin: 111 16:12:10 -885.677755 6.5703 MDMin: 112 16:12:10 -885.042550 8.0100 MDMin: 113 16:12:10 -885.509821 3.3176 MDMin: 114 16:12:11 -885.297747 3.5530 MDMin: 115 16:12:11 -885.519559 5.9865 MDMin: 116 16:12:11 -885.151045 9.3013 MDMin: 117 16:12:11 -885.569275 5.7841 MDMin: 118 16:12:12 -885.328885 4.1916 MDMin: 119 16:12:12 -885.331710 5.5081 MDMin: 120 16:12:12 -885.109239 9.3204 MDMin: 121 16:12:12 -885.265777 5.0575 MDMin: 122 16:12:13 -885.128193 2.9616 MDMin: 123 16:12:13 -884.921191 3.6137 MDMin: 124 16:12:13 -884.900069 7.3978 MDMin: 125 16:12:13 -884.766457 6.3906 MDMin: 126 16:12:14 -884.719770 5.0098 MDMin: 127 16:12:14 -884.538948 5.4298 MDMin: 128 16:12:14 -884.573821 6.2387 MDMin: 129 16:12:14 -884.492592 3.8201 MDMin: 130 16:12:15 -884.407622 4.4611 MDMin: 131 16:12:15 -884.377631 6.8198 MDMin: 132 16:12:15 -884.368970 4.1921 MDMin: 133 16:12:15 -884.306268 3.4229 MDMin: 134 16:12:15 -884.226400 3.8559 MDMin: 135 16:12:16 -884.209116 7.7340 MDMin: 136 16:12:16 -884.201908 6.4286 MDMin: 137 16:12:16 -884.164222 4.3639 MDMin: 138 16:12:16 -884.076518 5.7721 MDMin: 139 16:12:16 -884.104207 6.0448 MDMin: 140 16:12:16 -884.053020 4.2355 MDMin: 141 16:12:16 -883.995874 4.2957 MDMin: 142 16:12:16 -883.969602 5.6340 MDMin: 143 16:12:16 -883.940941 6.9129 MDMin: 144 16:12:16 -883.935506 7.2066 MDMin: 145 16:12:17 -883.924586 5.7263 MDMin: 146 16:12:17 -883.859676 5.2512 MDMin: 147 16:12:18 -883.837431 4.7518 MDMin: 148 16:12:18 -883.775855 4.9121 MDMin: 149 16:12:19 -883.740540 6.3426 MDMin: 150 16:12:19 -883.719951 6.6360 MDMin: 151 16:12:20 -883.686573 4.6540 MDMin: 152 16:12:20 -883.582479 3.6083 MDMin: 153 16:12:21 -883.478124 4.8956 MDMin: 154 16:12:22 -883.332556 6.3463 MDMin: 155 16:12:23 -883.095885 5.9755 MDMin: 156 16:12:24 -882.712710 6.9906 MDMin: 157 16:12:25 -882.579230 6.1836 MDMin: 158 16:12:26 -882.511858 5.3487 MDMin: 159 16:12:27 -882.326051 6.3600 MDMin: 160 16:12:27 -882.412582 7.3468 MDMin: 161 16:12:28 -882.336965 5.0590 MDMin: 162 16:12:29 -882.273630 4.6212 MDMin: 163 16:12:30 -882.197885 6.6019 MDMin: 164 16:12:30 -882.225033 7.7045 MDMin: 165 16:12:31 -882.236545 5.8928 MDMin: 166 16:12:32 -882.057339 4.6767 MDMin: 167 16:12:33 -882.223893 7.6368 MDMin: 168 16:12:34 -882.190815 4.7876 MDMin: 169 16:12:34 -882.155614 2.8844 MDMin: 170 16:12:35 -882.063455 4.4159 MDMin: 171 16:12:36 -882.206850 7.0110 MDMin: 172 16:12:37 -882.145470 5.6566 MDMin: 173 16:12:38 -882.163189 4.2237 MDMin: 174 16:12:39 -882.101792 6.3186 MDMin: 175 16:12:40 -882.203118 6.4985 MDMin: 176 16:12:41 -882.168980 6.3915 MDMin: 177 16:12:41 -882.138131 5.3099 MDMin: 178 16:12:42 -882.179539 4.7459 MDMin: 179 16:12:42 -882.144265 4.8756 MDMin: 180 16:12:43 -882.171617 6.4076 MDMin: 181 16:12:44 -882.201074 5.9945 MDMin: 182 16:12:45 -882.199706 4.7627 MDMin: 183 16:12:46 -882.149105 4.2417 MDMin: 184 16:12:46 -882.185910 5.1403 MDMin: 185 16:12:47 -882.178454 5.4322 MDMin: 186 16:12:48 -882.196509 5.8274 MDMin: 187 16:12:49 -882.208845 4.5913 MDMin: 188 16:12:50 -882.168096 5.4502 MDMin: 189 16:12:51 -882.094230 7.5115 MDMin: 190 16:12:51 -881.816029 6.4592 MDMin: 191 16:12:52 -881.705794 4.2703 MDMin: 192 16:12:53 -881.546805 5.0003 MDMin: 193 16:12:53 -881.449582 6.1942 MDMin: 194 16:12:54 -881.391622 2.9312 MDMin: 195 16:12:55 -881.331990 3.4614 MDMin: 196 16:12:55 -881.253843 3.6624 MDMin: 197 16:12:56 -881.179625 6.0382 MDMin: 198 16:12:57 -881.145166 3.7400 MDMin: 199 16:12:58 -881.058665 3.8332 MDMin: 200 16:12:58 -880.959437 5.4909 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 880.755971 Iterations: 17 Function evaluations: 34 Formation Energy: 106.2353378715768 Migration Energy: 51.26212015566341 Calculating Size 5 ... [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 16:13:13 -1819.489144 10.2104 MDMin: 1 16:13:14 -1816.958109 10.4017 MDMin: 2 16:13:15 -1799.636743 10.4764 MDMin: 3 16:13:16 -1772.590327 10.8878 MDMin: 4 16:13:17 -1754.800258 13.2497 MDMin: 5 16:13:18 -1749.666973 6.9675 MDMin: 6 16:13:19 -1743.083871 6.5590 MDMin: 7 16:13:20 -1740.817136 5.6779 MDMin: 8 16:13:20 -1738.172602 6.1285 MDMin: 9 16:13:22 -1735.686902 4.7811 MDMin: 10 16:13:22 -1733.701338 5.8144 MDMin: 11 16:13:23 -1732.338397 5.5920 MDMin: 12 16:13:24 -1731.090899 4.8458 MDMin: 13 16:13:25 -1729.399345 4.7170 MDMin: 14 16:13:25 -1728.684906 4.4491 MDMin: 15 16:13:26 -1727.943018 4.2241 MDMin: 16 16:13:27 -1727.611280 4.1631 MDMin: 17 16:13:28 -1726.610094 3.8868 MDMin: 18 16:13:29 -1726.314160 4.5269 MDMin: 19 16:13:29 -1725.843612 4.0575 MDMin: 20 16:13:30 -1725.782010 3.9949 MDMin: 21 16:13:32 -1725.092575 3.8467 MDMin: 22 16:13:32 -1724.745344 3.7438 MDMin: 23 16:13:33 -1724.331203 4.1137 MDMin: 24 16:13:34 -1724.395745 4.4390 MDMin: 25 16:13:35 -1724.024212 3.6200 MDMin: 26 16:13:35 -1724.044572 4.2354 MDMin: 27 16:13:36 -1723.466742 4.1800 MDMin: 28 16:13:37 -1723.622235 4.3898 MDMin: 29 16:13:38 -1723.189961 3.7562 MDMin: 30 16:13:39 -1723.021241 4.9972 MDMin: 31 16:13:40 -1721.135623 11.0955 MDMin: 32 16:13:41 -1722.230439 4.0751 MDMin: 33 16:13:42 -1721.849183 5.5457 MDMin: 34 16:13:42 -1721.829852 4.0227 MDMin: 35 16:13:44 -1721.339991 5.2854 MDMin: 36 16:13:44 -1721.666199 4.1655 MDMin: 37 16:13:45 -1721.458608 4.2943 MDMin: 38 16:13:46 -1721.444737 4.3455 MDMin: 39 16:13:47 -1721.062425 4.3397 MDMin: 40 16:13:48 -1721.484182 7.0128 MDMin: 41 16:13:49 -1721.174394 3.5673 MDMin: 42 16:13:50 -1721.037173 3.9680 MDMin: 43 16:13:50 -1721.101323 5.4582 MDMin: 44 16:13:51 -1720.694853 8.0298 MDMin: 45 16:13:52 -1721.125381 5.1095 MDMin: 46 16:13:53 -1720.807073 4.0050 MDMin: 47 16:13:53 -1721.044206 3.4469 MDMin: 48 16:13:54 -1720.407285 6.8259 MDMin: 49 16:13:55 -1721.108169 4.5218 MDMin: 50 16:13:56 -1720.820333 3.5440 MDMin: 51 16:13:57 -1720.827327 3.3009 MDMin: 52 16:13:57 -1720.719072 3.8406 MDMin: 53 16:13:58 -1720.829260 4.9494 MDMin: 54 16:13:59 -1720.733577 4.5070 MDMin: 55 16:14:00 -1720.775539 3.8290 MDMin: 56 16:14:01 -1720.688741 5.2838 MDMin: 57 16:14:02 -1720.776569 4.0138 MDMin: 58 16:14:03 -1720.675144 2.9025 MDMin: 59 16:14:04 -1720.746449 3.8858 MDMin: 60 16:14:05 -1720.635382 3.9075 MDMin: 61 16:14:06 -1720.757751 4.0398 MDMin: 62 16:14:06 -1720.621640 3.8034 MDMin: 63 16:14:07 -1720.718015 3.7115 MDMin: 64 16:14:07 -1720.568106 4.0368 MDMin: 65 16:14:08 -1720.730241 3.4318 MDMin: 66 16:14:09 -1720.591853 2.9888 MDMin: 67 16:14:10 -1720.682056 3.0963 MDMin: 68 16:14:10 -1720.496419 3.8281 MDMin: 69 16:14:11 -1720.742854 5.1600 MDMin: 70 16:14:12 -1720.462928 3.9815 MDMin: 71 16:14:12 -1720.673935 3.3872 MDMin: 72 16:14:14 -1720.424028 3.6059 MDMin: 73 16:14:14 -1720.691631 3.6621 MDMin: 74 16:14:15 -1720.456425 2.8404 MDMin: 75 16:14:16 -1720.610999 3.9985 MDMin: 76 16:14:16 -1720.303879 4.5541 MDMin: 77 16:14:17 -1720.695901 5.9095 MDMin: 78 16:14:18 -1720.317508 5.6605 MDMin: 79 16:14:18 -1720.513766 3.9347 MDMin: 80 16:14:20 -1720.027461 4.9322 MDMin: 81 16:14:20 -1720.330462 4.5101 MDMin: 82 16:14:21 -1719.935494 3.2811 MDMin: 83 16:14:21 -1720.134662 4.2250 MDMin: 84 16:14:22 -1719.706279 4.6554 MDMin: 85 16:14:23 -1720.093470 4.2535 MDMin: 86 16:14:24 -1719.740428 3.6134 MDMin: 87 16:14:25 -1720.065851 4.4110 MDMin: 88 16:14:25 -1719.552286 4.6659 MDMin: 89 16:14:26 -1719.919495 3.1277 MDMin: 90 16:14:27 -1719.619950 3.5098 MDMin: 91 16:14:27 -1719.982030 4.2073 MDMin: 92 16:14:28 -1719.367925 5.1008 MDMin: 93 16:14:29 -1719.850225 4.2891 MDMin: 94 16:14:29 -1719.513136 4.0029 MDMin: 95 16:14:30 -1719.891840 4.3643 MDMin: 96 16:14:31 -1719.399912 3.6066 MDMin: 97 16:14:31 -1719.729663 3.3485 MDMin: 98 16:14:32 -1719.454170 3.4793 MDMin: 99 16:14:32 -1719.851011 4.5127 MDMin: 100 16:14:33 -1719.337797 5.0009 MDMin: 101 16:14:34 -1719.737194 3.8449 MDMin: 102 16:14:34 -1719.316239 3.7116 MDMin: 103 16:14:35 -1719.757386 4.1310 MDMin: 104 16:14:35 -1719.310726 4.1922 MDMin: 105 16:14:36 -1719.639281 4.3177 MDMin: 106 16:14:36 -1719.292163 4.1399 MDMin: 107 16:14:37 -1719.573129 4.3391 MDMin: 108 16:14:38 -1719.353386 5.3218 MDMin: 109 16:14:38 -1718.769856 4.6124 MDMin: 110 16:14:38 -1719.009304 4.9928 MDMin: 111 16:14:39 -1718.627930 3.5853 MDMin: 112 16:14:40 -1718.737473 4.0774 MDMin: 113 16:14:40 -1718.460047 4.5112 MDMin: 114 16:14:41 -1718.782147 6.2098 MDMin: 115 16:14:41 -1718.488570 3.7714 MDMin: 116 16:14:42 -1718.665860 5.1220 MDMin: 117 16:14:42 -1718.419206 6.4181 MDMin: 118 16:14:42 -1718.752562 6.2849 MDMin: 119 16:14:43 -1718.429559 4.2633 MDMin: 120 16:14:44 -1718.649951 3.9155 MDMin: 121 16:14:44 -1718.401085 3.5157 MDMin: 122 16:14:44 -1718.695693 4.4202 MDMin: 123 16:14:45 -1718.406707 3.6121 MDMin: 124 16:14:46 -1718.631767 3.6650 MDMin: 125 16:14:46 -1718.377355 3.5676 MDMin: 126 16:14:47 -1718.683859 4.6573 MDMin: 127 16:14:47 -1718.397133 3.5755 MDMin: 128 16:14:48 -1718.632361 3.8357 MDMin: 129 16:14:48 -1718.289201 4.9193 MDMin: 130 16:14:50 -1718.710565 4.9770 MDMin: 131 16:14:50 -1718.378445 3.7355 MDMin: 132 16:14:51 -1718.613586 3.5007 MDMin: 133 16:14:51 -1718.333524 4.0223 MDMin: 134 16:14:52 -1718.599379 2.7936 MDMin: 135 16:14:52 -1718.364862 3.3947 MDMin: 136 16:14:53 -1718.602774 3.6531 MDMin: 137 16:14:53 -1718.312400 3.9373 MDMin: 138 16:14:54 -1718.548672 2.9966 MDMin: 139 16:14:55 -1718.348022 3.6457 MDMin: 140 16:14:56 -1718.622132 4.7383 MDMin: 141 16:14:56 -1718.159325 5.3480 MDMin: 142 16:14:57 -1718.621834 4.2405 MDMin: 143 16:14:58 -1718.213952 3.5991 MDMin: 144 16:14:58 -1718.645554 4.5093 MDMin: 145 16:14:59 -1718.239651 3.8277 MDMin: 146 16:15:00 -1718.556504 3.6541 MDMin: 147 16:15:00 -1718.185876 4.2667 MDMin: 148 16:15:01 -1718.588206 4.4665 MDMin: 149 16:15:01 -1718.259662 3.9120 MDMin: 150 16:15:02 -1718.507789 3.6669 MDMin: 151 16:15:03 -1718.145244 4.9514 MDMin: 152 16:15:03 -1718.571889 4.7359 MDMin: 153 16:15:04 -1718.204073 3.9811 MDMin: 154 16:15:05 -1718.497320 3.8049 MDMin: 155 16:15:06 -1718.116033 4.8130 MDMin: 156 16:15:07 -1718.571330 5.7936 MDMin: 157 16:15:07 -1718.120246 4.9319 MDMin: 158 16:15:08 -1718.465532 3.3564 MDMin: 159 16:15:09 -1718.114398 4.0581 MDMin: 160 16:15:09 -1718.529406 5.4255 MDMin: 161 16:15:10 -1718.089005 4.7508 MDMin: 162 16:15:11 -1718.424226 3.8641 MDMin: 163 16:15:12 -1718.097671 3.7640 MDMin: 164 16:15:12 -1718.473461 5.4233 MDMin: 165 16:15:14 -1718.017302 5.3745 MDMin: 166 16:15:14 -1718.460228 5.6129 MDMin: 167 16:15:15 -1718.070973 5.2282 MDMin: 168 16:15:16 -1718.411563 4.5870 MDMin: 169 16:15:17 -1718.085079 4.1830 MDMin: 170 16:15:17 -1718.366048 3.6583 MDMin: 171 16:15:18 -1718.061749 3.9399 MDMin: 172 16:15:19 -1718.382735 4.1333 MDMin: 173 16:15:19 -1718.047007 4.2208 MDMin: 174 16:15:20 -1718.391984 4.7409 MDMin: 175 16:15:21 -1718.036602 4.4509 MDMin: 176 16:15:22 -1718.359386 3.6221 MDMin: 177 16:15:23 -1718.035812 3.9998 MDMin: 178 16:15:24 -1718.352221 3.6196 MDMin: 179 16:15:24 -1718.074997 3.3458 MDMin: 180 16:15:24 -1718.318955 3.3589 MDMin: 181 16:15:25 -1718.023487 4.2521 MDMin: 182 16:15:26 -1718.325884 5.5703 MDMin: 183 16:15:26 -1717.942118 5.1916 MDMin: 184 16:15:27 -1718.302603 3.8928 MDMin: 185 16:15:28 -1718.018420 3.4349 MDMin: 186 16:15:28 -1718.478714 5.2227 MDMin: 187 16:15:29 -1717.885332 4.4978 MDMin: 188 16:15:29 -1718.355082 4.1302 MDMin: 189 16:15:30 -1717.930702 4.5285 MDMin: 190 16:15:30 -1718.348636 5.1958 MDMin: 191 16:15:31 -1718.091125 4.4677 MDMin: 192 16:15:32 -1718.257183 4.3638 MDMin: 193 16:15:32 -1718.005054 4.6978 MDMin: 194 16:15:33 -1718.337488 5.4671 MDMin: 195 16:15:33 -1718.050627 4.2824 MDMin: 196 16:15:34 -1718.270020 3.8568 MDMin: 197 16:15:35 -1717.975515 5.0360 MDMin: 198 16:15:35 -1718.307213 5.4330 MDMin: 199 16:15:36 -1717.991561 4.4127 MDMin: 200 16:15:37 -1718.262959 3.8773 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1718.096853 Iterations: 17 Function evaluations: 34 Formation Energy: 216.27821530812207 Migration Energy: 97.34438645940781 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 16:15:49 -3147.177309 12.6381 MDMin: 1 16:15:49 -3140.404141 11.7789 MDMin: 2 16:15:50 -3120.035394 10.6150 MDMin: 3 16:15:50 -3107.083623 11.5676 MDMin: 4 16:15:51 -3097.674965 10.1388 MDMin: 5 16:15:51 -3088.282349 9.9400 MDMin: 6 16:15:52 -3080.045921 11.6214 MDMin: 7 16:15:52 -3071.259733 14.0533 MDMin: 8 16:15:53 -3069.203816 10.0301 MDMin: 9 16:15:54 -3063.709884 12.7583 MDMin: 10 16:15:54 -3060.188058 10.7074 MDMin: 11 16:15:55 -3057.199000 8.1735 MDMin: 12 16:15:55 -3055.917775 8.1975 MDMin: 13 16:15:55 -3051.589688 8.8014 MDMin: 14 16:15:56 -3048.192862 8.3056 MDMin: 15 16:15:56 -3046.665791 6.2845 MDMin: 16 16:15:57 -3044.596639 7.8542 MDMin: 17 16:15:57 -3043.759970 8.3314 MDMin: 18 16:15:58 -3042.260426 6.8145 MDMin: 19 16:15:58 -3041.871254 7.7383 MDMin: 20 16:15:58 -3040.319091 6.3605 MDMin: 21 16:15:59 -3039.050241 8.3978 MDMin: 22 16:15:59 -3037.369287 6.7019 MDMin: 23 16:16:00 -3035.794283 6.2251 MDMin: 24 16:16:00 -3034.119534 6.1112 MDMin: 25 16:16:01 -3032.125475 5.9922 MDMin: 26 16:16:01 -3030.651629 6.3481 MDMin: 27 16:16:01 -3029.198476 6.1383 MDMin: 28 16:16:02 -3028.768674 5.6094 MDMin: 29 16:16:02 -3027.982266 4.5625 MDMin: 30 16:16:02 -3027.330921 5.8888 MDMin: 31 16:16:02 -3026.642182 5.9942 MDMin: 32 16:16:03 -3026.512086 5.2593 MDMin: 33 16:16:03 -3026.124981 4.4471 MDMin: 34 16:16:03 -3025.812105 5.8417 MDMin: 35 16:16:03 -3025.394041 7.1417 MDMin: 36 16:16:04 -3025.250802 5.6839 MDMin: 37 16:16:04 -3024.895146 5.0120 MDMin: 38 16:16:04 -3024.667027 6.3844 MDMin: 39 16:16:04 -3024.261939 6.5879 MDMin: 40 16:16:04 -3024.176151 4.7088 MDMin: 41 16:16:05 -3023.788667 5.4464 MDMin: 42 16:16:05 -3023.701524 6.6350 MDMin: 43 16:16:05 -3023.433638 4.2834 MDMin: 44 16:16:05 -3023.219448 3.8521 MDMin: 45 16:16:06 -3022.929707 5.7661 MDMin: 46 16:16:06 -3022.709499 6.5301 MDMin: 47 16:16:06 -3022.460709 4.4717 MDMin: 48 16:16:07 -3022.083744 4.8780 MDMin: 49 16:16:07 -3021.613289 6.2338 MDMin: 50 16:16:07 -3021.400542 5.9480 MDMin: 51 16:16:07 -3021.055242 5.3418 MDMin: 52 16:16:08 -3020.744888 5.9346 MDMin: 53 16:16:08 -3020.193577 6.6411 MDMin: 54 16:16:08 -3019.831708 5.8049 MDMin: 55 16:16:09 -3019.425382 4.3328 MDMin: 56 16:16:09 -3019.161183 5.7122 MDMin: 57 16:16:09 -3018.874189 7.2420 MDMin: 58 16:16:09 -3018.813268 4.8232 MDMin: 59 16:16:10 -3018.614792 5.1627 MDMin: 60 16:16:10 -3018.455897 6.7588 MDMin: 61 16:16:10 -3018.174451 7.1953 MDMin: 62 16:16:11 -3017.946014 5.1326 MDMin: 63 16:16:11 -3017.548265 4.6749 MDMin: 64 16:16:11 -3017.345185 6.5994 MDMin: 65 16:16:11 -3017.245807 7.2046 MDMin: 66 16:16:11 -3017.196174 4.7211 MDMin: 67 16:16:12 -3017.092938 5.7543 MDMin: 68 16:16:12 -3017.004778 6.4444 MDMin: 69 16:16:12 -3016.902926 6.8893 MDMin: 70 16:16:12 -3016.863054 3.8217 MDMin: 71 16:16:13 -3016.778908 4.7859 MDMin: 72 16:16:13 -3016.654486 6.5943 MDMin: 73 16:16:13 -3016.534838 9.1558 MDMin: 74 16:16:13 -3016.496889 5.2541 MDMin: 75 16:16:14 -3016.347646 4.8813 MDMin: 76 16:16:14 -3015.630501 5.3794 MDMin: 77 16:16:14 -3015.742917 7.1240 MDMin: 78 16:16:15 -3015.332043 4.3565 MDMin: 79 16:16:15 -3015.298530 4.9689 MDMin: 80 16:16:15 -3014.591185 7.5069 MDMin: 81 16:16:16 -3014.710444 7.4522 MDMin: 82 16:16:16 -3014.256802 5.4859 MDMin: 83 16:16:16 -3014.382844 5.0138 MDMin: 84 16:16:17 -3013.905941 6.1924 MDMin: 85 16:16:17 -3014.072694 6.8825 MDMin: 86 16:16:17 -3013.789405 5.6999 MDMin: 87 16:16:17 -3013.876075 5.8189 MDMin: 88 16:16:18 -3013.526604 5.4840 MDMin: 89 16:16:18 -3013.502617 4.9000 MDMin: 90 16:16:18 -3013.146839 5.6856 MDMin: 91 16:16:19 -3013.179671 5.9007 MDMin: 92 16:16:19 -3013.052718 5.0378 MDMin: 93 16:16:19 -3013.058395 5.6513 MDMin: 94 16:16:19 -3012.936874 7.0918 MDMin: 95 16:16:20 -3012.968375 6.2280 MDMin: 96 16:16:20 -3012.890385 5.1215 MDMin: 97 16:16:20 -3012.881565 6.1514 MDMin: 98 16:16:21 -3012.817587 5.4854 MDMin: 99 16:16:21 -3012.801752 4.1956 MDMin: 100 16:16:21 -3012.737294 5.3888 MDMin: 101 16:16:21 -3012.689355 6.6859 MDMin: 102 16:16:22 -3012.621692 4.6579 MDMin: 103 16:16:22 -3012.540804 3.9155 MDMin: 104 16:16:22 -3012.371822 5.2572 MDMin: 105 16:16:22 -3012.145973 7.2044 MDMin: 106 16:16:23 -3012.031787 6.0586 MDMin: 107 16:16:23 -3012.003480 5.2707 MDMin: 108 16:16:23 -3011.972010 6.7438 MDMin: 109 16:16:24 -3011.929918 6.0819 MDMin: 110 16:16:24 -3011.916341 4.1995 MDMin: 111 16:16:24 -3011.593932 3.8030 MDMin: 112 16:16:25 -3010.660798 6.9381 MDMin: 113 16:16:25 -3010.588651 7.2357 MDMin: 114 16:16:25 -3010.093704 5.1783 MDMin: 115 16:16:25 -3009.749476 5.8890 MDMin: 116 16:16:26 -3009.366790 6.7767 MDMin: 117 16:16:26 -3009.324811 4.1040 MDMin: 118 16:16:26 -3009.149881 4.2832 MDMin: 119 16:16:26 -3009.055268 6.5013 MDMin: 120 16:16:27 -3008.966996 6.9755 MDMin: 121 16:16:27 -3009.011979 3.6765 MDMin: 122 16:16:27 -3008.952657 4.0992 MDMin: 123 16:16:28 -3008.858117 6.2545 MDMin: 124 16:16:28 -3008.777987 6.8548 MDMin: 125 16:16:28 -3008.817537 4.8452 MDMin: 126 16:16:29 -3008.744648 5.7009 MDMin: 127 16:16:29 -3008.654451 7.3902 MDMin: 128 16:16:29 -3008.696719 5.2530 MDMin: 129 16:16:30 -3008.722300 3.7307 MDMin: 130 16:16:30 -3008.647192 5.4293 MDMin: 131 16:16:30 -3008.543592 7.9846 MDMin: 132 16:16:31 -3008.539988 6.4504 MDMin: 133 16:16:31 -3008.570233 4.7520 MDMin: 134 16:16:31 -3008.468388 6.4629 MDMin: 135 16:16:31 -3008.020171 7.9344 MDMin: 136 16:16:32 -3007.437929 6.0042 MDMin: 137 16:16:32 -3006.990966 7.2816 MDMin: 138 16:16:32 -3006.619911 6.9824 MDMin: 139 16:16:32 -3006.295832 8.0917 MDMin: 140 16:16:33 -3006.131403 6.1240 MDMin: 141 16:16:33 -3005.914173 5.8568 MDMin: 142 16:16:33 -3005.881304 6.8968 MDMin: 143 16:16:33 -3005.825285 8.0982 MDMin: 144 16:16:34 -3005.834131 7.6708 MDMin: 145 16:16:34 -3005.777520 6.6626 MDMin: 146 16:16:34 -3005.731446 7.3412 MDMin: 147 16:16:34 -3005.737076 8.3146 MDMin: 148 16:16:35 -3005.517654 7.4057 MDMin: 149 16:16:35 -3004.921545 6.7992 MDMin: 150 16:16:35 -3004.504714 7.9000 MDMin: 151 16:16:36 -3004.589979 6.1038 MDMin: 152 16:16:36 -3004.015956 5.6423 MDMin: 153 16:16:36 -3003.908404 7.0969 MDMin: 154 16:16:36 -3003.605720 6.8045 MDMin: 155 16:16:37 -3003.724911 4.9292 MDMin: 156 16:16:37 -3003.407478 5.2256 MDMin: 157 16:16:37 -3003.479438 7.1147 MDMin: 158 16:16:38 -3003.177542 7.3986 MDMin: 159 16:16:38 -3003.287476 5.4508 MDMin: 160 16:16:38 -3002.939115 5.0154 MDMin: 161 16:16:38 -3002.773522 6.5876 MDMin: 162 16:16:39 -3002.324400 7.4416 MDMin: 163 16:16:39 -3002.379558 6.6507 MDMin: 164 16:16:39 -3002.120414 6.7092 MDMin: 165 16:16:40 -3002.157168 7.5012 MDMin: 166 16:16:40 -3001.901630 6.4438 MDMin: 167 16:16:41 -3001.973640 7.2429 MDMin: 168 16:16:41 -3001.716595 5.9092 MDMin: 169 16:16:41 -3001.835122 7.5841 MDMin: 170 16:16:41 -3001.680154 6.4405 MDMin: 171 16:16:42 -3001.774047 5.1286 MDMin: 172 16:16:42 -3001.584782 6.3923 MDMin: 173 16:16:42 -3001.707301 7.6883 MDMin: 174 16:16:43 -3001.593127 5.6532 MDMin: 175 16:16:43 -3001.696261 3.8813 MDMin: 176 16:16:43 -3001.501969 5.5463 MDMin: 177 16:16:43 -3001.570699 7.0480 MDMin: 178 16:16:44 -3001.504101 4.8606 MDMin: 179 16:16:44 -3001.567833 4.2649 MDMin: 180 16:16:44 -3001.400809 5.9713 MDMin: 181 16:16:45 -3001.459313 6.3844 MDMin: 182 16:16:45 -3001.427108 4.8354 MDMin: 183 16:16:45 -3001.469512 4.6736 MDMin: 184 16:16:46 -3001.340249 5.9272 MDMin: 185 16:16:46 -3001.387063 6.0184 MDMin: 186 16:16:46 -3001.355693 5.0303 MDMin: 187 16:16:47 -3001.367108 5.5625 MDMin: 188 16:16:47 -3001.288787 6.6805 MDMin: 189 16:16:47 -3001.339798 7.3923 MDMin: 190 16:16:48 -3001.293997 7.0595 MDMin: 191 16:16:48 -3001.344842 6.2982 MDMin: 192 16:16:48 -3001.265632 6.2825 MDMin: 193 16:16:48 -3001.329894 5.8297 MDMin: 194 16:16:49 -3001.250968 5.8477 MDMin: 195 16:16:49 -3001.307150 5.9618 MDMin: 196 16:16:49 -3001.301663 4.6704 MDMin: 197 16:16:49 -3001.323469 4.8066 MDMin: 198 16:16:49 -3001.220680 6.7329 MDMin: 199 16:16:49 -3001.288683 7.3230 MDMin: 200 16:16:50 -3001.249294 5.0162 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3000.736166 Iterations: 19 Function evaluations: 38 Formation Energy: 384.0089432588693 Migration Energy: 129.03022018202046 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 51.26212015566341, 106.2353378715768] [5, 97.34438645940781, 216.27821530812207] [6, 129.03022018202046, 384.0089432588693] [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: [51.26212015566341, 97.34438645940781] Fitting Results: (array([ 145.69299373, -6043.57590869]), 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: [97.34438645940781, 129.03022018202046] Fitting Results: (array([ 172.55471705, -9401.29132429]), 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: [51.26212015566341, 97.34438645940781, 129.03022018202046] Fitting Results: (array([ 157.50707553, -6897.43600763]), array([39.10748647]), 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: [106.2353378715768, 216.27821530812207] Fitting Results: (array([ 331.73303754, -14431.85277856]), 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: [216.27821530812207, 384.0089432588693] Fitting Results: (array([ 614.40829484, -49766.25994143]), 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: [106.2353378715768, 216.27821530812207, 384.0089432588693] Fitting Results: (array([ 456.05672936, -23417.31958017]), array([4330.7962582]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [172.55471705374111, 15.04764152482781] Vacancy Formation Energy: [614.408294839566, 158.35156547461878] 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" 172.55471705374111 "source-unit" "eV" "source-std-uncert-value" 15.04764152482781 } "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" 6.400107890367508 "source-unit" "angstrom" } "host-b" { "source-value" 6.400107890367508 "source-unit" "angstrom" } "host-c" { "source-value" 6.400107890367508 "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" 614.408294839566 "source-unit" "eV" "source-std-uncert-value" 158.35156547461878 } "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" 6.400107890367508 "source-unit" "angstrom" } "host-b" { "source-value" 6.400107890367508 "source-unit" "angstrom" } "host-c" { "source-value" 6.400107890367508 "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" -16.286328293857835 "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" 6.400107890367508 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.400107890367508 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.400107890367508 "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" ] } } ]