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 MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_002 fcc [3.520000003278256] 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 16:16:33 -1128.020366 6.2207 MDMin: 1 16:16:33 -1129.660937 2.9145 MDMin: 2 16:16:33 -1130.085484 2.2609 MDMin: 3 16:16:33 -1130.146054 1.3639 MDMin: 4 16:16:33 -1130.179200 1.1453 MDMin: 5 16:16:34 -1130.196267 1.1137 MDMin: 6 16:16:34 -1130.239314 0.6832 MDMin: 7 16:16:34 -1130.448322 1.2590 MDMin: 8 16:16:34 -1130.544076 1.2024 MDMin: 9 16:16:34 -1130.571951 0.2730 MDMin: 10 16:16:34 -1130.610937 0.3412 MDMin: 11 16:16:34 -1130.647962 0.4557 MDMin: 12 16:16:35 -1130.694954 0.6389 MDMin: 13 16:16:35 -1130.705271 1.0459 MDMin: 14 16:16:35 -1130.711332 0.5607 MDMin: 15 16:16:36 -1130.714110 0.4291 MDMin: 16 16:16:37 -1130.718392 0.8742 MDMin: 17 16:16:37 -1130.721650 0.9111 MDMin: 18 16:16:38 -1130.728350 1.1934 MDMin: 19 16:16:38 -1130.731764 0.4278 MDMin: 20 16:16:38 -1130.740015 0.4350 MDMin: 21 16:16:38 -1130.741119 0.2048 MDMin: 22 16:16:39 -1130.744209 0.1564 MDMin: 23 16:16:39 -1130.745765 0.2419 MDMin: 24 16:16:40 -1130.747551 1.0881 MDMin: 25 16:16:40 -1130.751532 0.7793 MDMin: 26 16:16:41 -1130.788011 0.8926 MDMin: 27 16:16:41 -1130.885341 1.7279 MDMin: 28 16:16:42 -1130.886722 1.3361 MDMin: 29 16:16:42 -1130.890069 2.6417 MDMin: 30 16:16:43 -1130.893156 2.4782 MDMin: 31 16:16:43 -1130.895655 0.8484 MDMin: 32 16:16:44 -1130.897863 0.7695 MDMin: 33 16:16:45 -1130.902499 1.1523 MDMin: 34 16:16:45 -1130.908454 2.0752 MDMin: 35 16:16:45 -1130.920843 2.2086 MDMin: 36 16:16:46 -1130.967710 2.5240 MDMin: 37 16:16:46 -1131.142320 2.6128 MDMin: 38 16:16:47 -1131.164445 0.6322 MDMin: 39 16:16:47 -1131.201594 0.8043 MDMin: 40 16:16:48 -1131.210075 0.4180 MDMin: 41 16:16:48 -1131.227490 0.3605 MDMin: 42 16:16:49 -1131.240620 0.6920 MDMin: 43 16:16:50 -1131.246106 0.4971 MDMin: 44 16:16:50 -1131.249868 0.8715 MDMin: 45 16:16:50 -1131.254385 3.3004 MDMin: 46 16:16:51 -1131.257121 4.6536 MDMin: 47 16:16:52 -1131.260193 2.6856 MDMin: 48 16:16:52 -1131.262899 2.0937 MDMin: 49 16:16:52 -1131.295925 4.7146 MDMin: 50 16:16:53 -1131.363926 3.5391 MDMin: 51 16:16:53 -1131.362160 0.8684 MDMin: 52 16:16:53 -1131.360555 0.7229 MDMin: 53 16:16:54 -1131.357520 0.7791 MDMin: 54 16:16:54 -1131.354783 0.5235 MDMin: 55 16:16:55 -1131.351926 0.2895 MDMin: 56 16:16:55 -1131.349495 0.2892 MDMin: 57 16:16:55 -1131.347694 0.4581 MDMin: 58 16:16:56 -1131.346388 0.4220 MDMin: 59 16:16:57 -1131.345278 0.2601 MDMin: 60 16:16:57 -1131.343858 0.2916 MDMin: 61 16:16:58 -1131.342351 0.4604 MDMin: 62 16:16:59 -1131.341199 0.5413 MDMin: 63 16:16:59 -1131.340030 1.6752 MDMin: 64 16:17:00 -1131.338485 2.9108 MDMin: 65 16:17:01 -1131.336652 3.5711 MDMin: 66 16:17:01 -1131.335529 2.0688 MDMin: 67 16:17:01 -1131.334030 1.4833 MDMin: 68 16:17:01 -1131.332356 1.3114 MDMin: 69 16:17:02 -1131.331677 0.5362 MDMin: 70 16:17:02 -1131.329386 0.8253 MDMin: 71 16:17:03 -1131.327962 0.2940 MDMin: 72 16:17:03 -1131.325943 0.3484 MDMin: 73 16:17:03 -1131.324575 0.1459 MDMin: 74 16:17:03 -1131.323223 0.1228 MDMin: 75 16:17:03 -1131.321664 0.0932 MDMin: 76 16:17:04 -1131.320088 0.0772 MDMin: 77 16:17:04 -1131.318639 0.0657 MDMin: 78 16:17:06 -1131.317124 0.0463 MDMin: 79 16:17:06 -1131.315392 0.0488 MDMin: 80 16:17:07 -1131.313669 0.0427 MDMin: 81 16:17:07 -1131.312136 0.0334 MDMin: 82 16:17:07 -1131.310534 0.0311 MDMin: 83 16:17:07 -1131.308717 0.0311 MDMin: 84 16:17:08 -1131.306927 0.0311 MDMin: 85 16:17:08 -1131.305356 0.0310 MDMin: 86 16:17:08 -1131.303761 0.0310 MDMin: 87 16:17:08 -1131.301956 0.0310 MDMin: 88 16:17:09 -1131.300138 0.0309 MDMin: 89 16:17:09 -1131.298557 0.0309 MDMin: 90 16:17:09 -1131.297017 0.0308 MDMin: 91 16:17:09 -1131.295275 0.0307 MDMin: 92 16:17:09 -1131.293463 0.0307 MDMin: 93 16:17:09 -1131.291872 0.0306 MDMin: 94 16:17:09 -1131.290402 0.0306 MDMin: 95 16:17:10 -1131.288756 0.0307 MDMin: 96 16:17:11 -1131.286983 0.0320 MDMin: 97 16:17:11 -1131.285397 0.0388 MDMin: 98 16:17:12 -1131.284049 0.0429 MDMin: 99 16:17:13 -1131.282670 0.0550 MDMin: 100 16:17:14 -1131.281348 0.0804 MDMin: 101 16:17:15 -1131.280410 0.0788 MDMin: 102 16:17:16 -1131.279528 0.0691 MDMin: 103 16:17:18 -1131.278478 0.0804 MDMin: 104 16:17:18 -1131.277428 0.0966 MDMin: 105 16:17:19 -1131.276563 0.0846 MDMin: 106 16:17:20 -1131.275732 0.0705 MDMin: 107 16:17:21 -1131.274739 0.0811 MDMin: 108 16:17:22 -1131.273737 0.0978 MDMin: 109 16:17:23 -1131.272914 0.0849 MDMin: 110 16:17:24 -1131.272132 0.0690 MDMin: 111 16:17:25 -1131.271185 0.0792 MDMin: 112 16:17:26 -1131.270227 0.0955 MDMin: 113 16:17:27 -1131.269437 0.0836 MDMin: 114 16:17:27 -1131.268702 0.0657 MDMin: 115 16:17:28 -1131.267791 0.0757 MDMin: 116 16:17:28 -1131.266837 0.0968 MDMin: 117 16:17:30 -1131.266070 0.0867 MDMin: 118 16:17:31 -1131.265380 0.0652 MDMin: 119 16:17:32 -1131.264516 0.0738 MDMin: 120 16:17:33 -1131.263590 0.0956 MDMin: 121 16:17:34 -1131.262846 0.0872 MDMin: 122 16:17:35 -1131.262193 0.0636 MDMin: 123 16:17:37 -1131.261372 0.0704 MDMin: 124 16:17:38 -1131.260462 0.0939 MDMin: 125 16:17:39 -1131.259726 0.0899 MDMin: 126 16:17:40 -1131.259103 0.0640 MDMin: 127 16:17:42 -1131.258329 0.0684 MDMin: 128 16:17:43 -1131.257444 0.0920 MDMin: 129 16:17:44 -1131.256718 0.0917 MDMin: 130 16:17:45 -1131.256117 0.0647 MDMin: 131 16:17:46 -1131.255393 0.0658 MDMin: 132 16:17:47 -1131.254532 0.0889 MDMin: 133 16:17:47 -1131.253807 0.0936 MDMin: 134 16:17:49 -1131.253221 0.0670 MDMin: 135 16:17:50 -1131.252549 0.0636 MDMin: 136 16:17:51 -1131.251721 0.0845 MDMin: 137 16:17:53 -1131.250992 0.0947 MDMin: 138 16:17:53 -1131.250412 0.0705 MDMin: 139 16:17:54 -1131.249792 0.0614 MDMin: 140 16:17:56 -1131.249001 0.0793 MDMin: 141 16:17:57 -1131.248262 0.0953 MDMin: 142 16:17:58 -1131.247680 0.0755 MDMin: 143 16:17:59 -1131.247107 0.0597 MDMin: 144 16:18:00 -1131.246360 0.0737 MDMin: 145 16:18:01 -1131.245609 0.0943 MDMin: 146 16:18:02 -1131.245019 0.0809 MDMin: 147 16:18:03 -1131.244483 0.0589 MDMin: 148 16:18:03 -1131.243783 0.0685 MDMin: 149 16:18:04 -1131.243024 0.0923 MDMin: 150 16:18:04 -1131.242421 0.0863 MDMin: 151 16:18:06 -1131.241910 0.0598 MDMin: 152 16:18:07 -1131.241264 0.0640 MDMin: 153 16:18:07 -1131.240510 0.0877 MDMin: 154 16:18:07 -1131.239891 0.0899 MDMin: 155 16:18:07 -1131.239387 0.0631 MDMin: 156 16:18:08 -1131.238798 0.0605 MDMin: 157 16:18:09 -1131.238065 0.0817 MDMin: 158 16:18:10 -1131.237424 0.0922 MDMin: 159 16:18:11 -1131.236916 0.0685 MDMin: 160 16:18:11 -1131.236381 0.0578 MDMin: 161 16:18:12 -1131.235684 0.0744 MDMin: 162 16:18:14 -1131.235018 0.0919 MDMin: 163 16:18:15 -1131.234495 0.0751 MDMin: 164 16:18:16 -1131.234002 0.0564 MDMin: 165 16:18:17 -1131.233347 0.0679 MDMin: 166 16:18:19 -1131.232659 0.0904 MDMin: 167 16:18:20 -1131.232118 0.0817 MDMin: 168 16:18:21 -1131.231650 0.0569 MDMin: 169 16:18:22 -1131.231046 0.0624 MDMin: 170 16:18:23 -1131.230354 0.0855 MDMin: 171 16:18:25 -1131.229790 0.0860 MDMin: 172 16:18:25 -1131.229327 0.0600 MDMin: 173 16:18:27 -1131.228777 0.0586 MDMin: 174 16:18:28 -1131.228096 0.0796 MDMin: 175 16:18:29 -1131.227506 0.0888 MDMin: 176 16:18:30 -1131.227038 0.0653 MDMin: 177 16:18:31 -1131.226537 0.0559 MDMin: 178 16:18:32 -1131.225886 0.0722 MDMin: 179 16:18:33 -1131.225269 0.0884 MDMin: 180 16:18:35 -1131.224782 0.0720 MDMin: 181 16:18:35 -1131.224318 0.0551 MDMin: 182 16:18:36 -1131.223702 0.0667 MDMin: 183 16:18:37 -1131.223060 0.0882 MDMin: 184 16:18:38 -1131.222551 0.0799 MDMin: 185 16:18:40 -1131.222104 0.0577 MDMin: 186 16:18:40 -1131.221530 0.0643 MDMin: 187 16:18:42 -1131.220879 0.0881 MDMin: 188 16:18:43 -1131.220331 0.0932 MDMin: 189 16:18:45 -1131.219858 0.0758 MDMin: 190 16:18:46 -1131.219307 0.0879 MDMin: 191 16:18:48 -1131.218648 0.1329 MDMin: 192 16:18:49 -1131.217993 0.2139 MDMin: 193 16:18:50 -1131.217351 0.3627 MDMin: 194 16:18:51 -1131.216663 0.6200 MDMin: 195 16:18:51 -1131.215907 0.6728 MDMin: 196 16:18:52 -1131.215179 0.6943 MDMin: 197 16:18:53 -1131.214854 0.1939 MDMin: 198 16:18:54 -1131.214202 0.0924 MDMin: 199 16:18:55 -1131.213037 0.2038 MDMin: 200 16:18:56 -1131.212679 0.0590 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1131.197101 Iterations: 18 Function evaluations: 36 Formation Energy: 1.581644240729247 Migration Energy: 1.9712549804132777 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:18:57 -2213.811798 6.2360 MDMin: 1 16:18:59 -2215.458706 2.9141 MDMin: 2 16:18:59 -2215.883848 2.2707 MDMin: 3 16:19:01 -2215.944618 1.3585 MDMin: 4 16:19:02 -2215.977589 1.0923 MDMin: 5 16:19:03 -2215.995137 1.1213 MDMin: 6 16:19:04 -2216.039629 0.6982 MDMin: 7 16:19:05 -2216.248023 1.2690 MDMin: 8 16:19:06 -2216.343842 1.1794 MDMin: 9 16:19:07 -2216.371501 0.2615 MDMin: 10 16:19:09 -2216.409586 0.3265 MDMin: 11 16:19:10 -2216.445102 0.4325 MDMin: 12 16:19:11 -2216.487756 0.6160 MDMin: 13 16:19:11 -2216.505821 1.0782 MDMin: 14 16:19:12 -2216.511583 0.5810 MDMin: 15 16:19:13 -2216.514427 0.4060 MDMin: 16 16:19:15 -2216.518518 0.8330 MDMin: 17 16:19:16 -2216.521678 0.9716 MDMin: 18 16:19:17 -2216.528035 1.2409 MDMin: 19 16:19:19 -2216.531540 0.4343 MDMin: 20 16:19:19 -2216.539942 0.4463 MDMin: 21 16:19:21 -2216.541093 0.2123 MDMin: 22 16:19:22 -2216.544296 0.1542 MDMin: 23 16:19:23 -2216.546199 0.2260 MDMin: 24 16:19:25 -2216.548284 1.0482 MDMin: 25 16:19:27 -2216.552749 0.8706 MDMin: 26 16:19:29 -2216.593799 1.0866 MDMin: 27 16:19:30 -2216.686534 2.3479 MDMin: 28 16:19:31 -2216.687877 4.1663 MDMin: 29 16:19:32 -2216.689028 2.8937 MDMin: 30 16:19:33 -2216.690634 2.5230 MDMin: 31 16:19:34 -2216.692091 0.9151 MDMin: 32 16:19:35 -2216.693145 1.7503 MDMin: 33 16:19:37 -2216.694529 1.3020 MDMin: 34 16:19:37 -2216.695448 0.9621 MDMin: 35 16:19:40 -2216.698228 0.4442 MDMin: 36 16:19:41 -2216.701619 0.9310 MDMin: 37 16:19:43 -2216.704734 0.6906 MDMin: 38 16:19:45 -2216.706971 0.2211 MDMin: 39 16:19:46 -2216.709607 0.3499 MDMin: 40 16:19:47 -2216.712476 0.6913 MDMin: 41 16:19:47 -2216.715603 0.5429 MDMin: 42 16:19:49 -2216.717526 0.1489 MDMin: 43 16:19:50 -2216.719547 0.2354 MDMin: 44 16:19:51 -2216.722247 0.6213 MDMin: 45 16:19:52 -2216.725729 0.9086 MDMin: 46 16:19:52 -2216.728593 0.7847 MDMin: 47 16:19:54 -2216.730863 0.5545 MDMin: 48 16:19:54 -2216.732732 0.5236 MDMin: 49 16:19:55 -2216.734559 0.5949 MDMin: 50 16:19:57 -2216.736212 0.6477 MDMin: 51 16:19:58 -2216.737633 0.6192 MDMin: 52 16:20:00 -2216.738811 0.5922 MDMin: 53 16:20:01 -2216.739931 0.6359 MDMin: 54 16:20:02 -2216.741059 0.7328 MDMin: 55 16:20:04 -2216.742189 0.8092 MDMin: 56 16:20:05 -2216.743256 0.8157 MDMin: 57 16:20:06 -2216.744258 0.7657 MDMin: 58 16:20:07 -2216.745217 0.7178 MDMin: 59 16:20:08 -2216.746188 0.7221 MDMin: 60 16:20:09 -2216.747181 0.7759 MDMin: 61 16:20:10 -2216.748172 0.8286 MDMin: 62 16:20:11 -2216.749126 0.8258 MDMin: 63 16:20:11 -2216.750036 0.7546 MDMin: 64 16:20:12 -2216.750916 0.6606 MDMin: 65 16:20:14 -2216.751812 0.6165 MDMin: 66 16:20:15 -2216.752751 0.6480 MDMin: 67 16:20:16 -2216.753700 0.6985 MDMin: 68 16:20:17 -2216.754609 0.6689 MDMin: 69 16:20:18 -2216.755473 0.5687 MDMin: 70 16:20:19 -2216.756370 0.5938 MDMin: 71 16:20:20 -2216.757508 1.0459 MDMin: 72 16:20:22 -2216.758999 1.8519 MDMin: 73 16:20:23 -2216.761057 3.2136 MDMin: 74 16:20:24 -2216.763241 1.7231 MDMin: 75 16:20:25 -2216.765328 1.2544 MDMin: 76 16:20:26 -2216.767978 1.2389 MDMin: 77 16:20:27 -2216.769897 0.6899 MDMin: 78 16:20:28 -2216.771299 0.3004 MDMin: 79 16:20:28 -2216.773274 0.4497 MDMin: 80 16:20:30 -2216.774600 0.7690 MDMin: 81 16:20:31 -2216.775334 0.8178 MDMin: 82 16:20:31 -2216.775872 0.5129 MDMin: 83 16:20:32 -2216.776407 0.3268 MDMin: 84 16:20:33 -2216.777223 0.4737 MDMin: 85 16:20:33 -2216.778300 0.8649 MDMin: 86 16:20:34 -2216.779515 1.2834 MDMin: 87 16:20:35 -2216.780921 1.6891 MDMin: 88 16:20:35 -2216.783879 2.7659 MDMin: 89 16:20:36 -2216.801032 3.6969 MDMin: 90 16:20:36 -2216.927673 4.3435 MDMin: 91 16:20:38 -2217.039620 4.5569 MDMin: 92 16:20:38 -2217.054890 0.6935 MDMin: 93 16:20:39 -2217.064775 0.4869 MDMin: 94 16:20:40 -2217.071450 0.5667 MDMin: 95 16:20:40 -2217.107349 1.5951 MDMin: 96 16:20:41 -2217.125265 1.4427 MDMin: 97 16:20:42 -2217.123737 0.8228 MDMin: 98 16:20:43 -2217.121981 0.6915 MDMin: 99 16:20:43 -2217.120781 0.7983 MDMin: 100 16:20:44 -2217.119696 1.2333 MDMin: 101 16:20:44 -2217.118678 1.6500 MDMin: 102 16:20:45 -2217.117796 1.6183 MDMin: 103 16:20:46 -2217.117034 1.0819 MDMin: 104 16:20:47 -2217.116319 0.5759 MDMin: 105 16:20:47 -2217.115297 0.6711 MDMin: 106 16:20:47 -2217.114144 0.9372 MDMin: 107 16:20:48 -2217.113259 0.7061 MDMin: 108 16:20:49 -2217.112526 0.2802 MDMin: 109 16:20:50 -2217.111309 0.3587 MDMin: 110 16:20:51 -2217.109845 0.6191 MDMin: 111 16:20:52 -2217.108829 0.6738 MDMin: 112 16:20:52 -2217.107818 0.9933 MDMin: 113 16:20:53 -2217.106453 1.2673 MDMin: 114 16:20:53 -2217.105531 1.5963 MDMin: 115 16:20:54 -2217.104826 2.2812 MDMin: 116 16:20:55 -2217.103627 2.2648 MDMin: 117 16:20:56 -2217.102430 3.6209 MDMin: 118 16:20:57 -2217.101706 0.8571 MDMin: 119 16:20:57 -2217.100839 1.2890 MDMin: 120 16:20:58 -2217.099189 0.7216 MDMin: 121 16:20:59 -2217.096981 0.4422 MDMin: 122 16:20:59 -2217.095361 0.6218 MDMin: 123 16:21:00 -2217.094491 0.2850 MDMin: 124 16:21:01 -2217.093185 0.2698 MDMin: 125 16:21:01 -2217.091471 0.4454 MDMin: 126 16:21:02 -2217.090352 0.3126 MDMin: 127 16:21:03 -2217.089589 0.1025 MDMin: 128 16:21:03 -2217.087926 0.0840 MDMin: 129 16:21:04 -2217.085440 0.2435 MDMin: 130 16:21:05 -2217.084145 0.2647 MDMin: 131 16:21:05 -2217.083613 0.0382 MDMin: 132 16:21:06 -2217.081806 0.0645 MDMin: 133 16:21:06 -2217.079487 0.1843 MDMin: 134 16:21:08 -2217.078359 0.1698 MDMin: 135 16:21:08 -2217.077825 0.0307 MDMin: 136 16:21:09 -2217.076133 0.0306 MDMin: 137 16:21:09 -2217.073552 0.0968 MDMin: 138 16:21:10 -2217.071700 0.2303 MDMin: 139 16:21:11 -2217.071157 0.0304 MDMin: 140 16:21:11 -2217.069474 0.0303 MDMin: 141 16:21:11 -2217.067037 0.0345 MDMin: 142 16:21:12 -2217.065147 0.0535 MDMin: 143 16:21:13 -2217.064467 0.0301 MDMin: 144 16:21:13 -2217.062795 0.0401 MDMin: 145 16:21:14 -2217.060620 0.1334 MDMin: 146 16:21:15 -2217.059610 0.1467 MDMin: 147 16:21:15 -2217.059135 0.0298 MDMin: 148 16:21:16 -2217.057690 0.0297 MDMin: 149 16:21:16 -2217.055316 0.0295 MDMin: 150 16:21:17 -2217.052205 0.0513 MDMin: 151 16:21:18 -2217.050598 0.1129 MDMin: 152 16:21:18 -2217.050147 0.0292 MDMin: 153 16:21:19 -2217.048576 0.0340 MDMin: 154 16:21:20 -2217.047259 0.0336 MDMin: 155 16:21:22 -2217.046356 0.0290 MDMin: 156 16:21:22 -2217.045269 0.0289 MDMin: 157 16:21:23 -2217.043894 0.0476 MDMin: 158 16:21:23 -2217.042822 0.0800 MDMin: 159 16:21:24 -2217.042140 0.0583 MDMin: 160 16:21:24 -2217.041359 0.0587 MDMin: 161 16:21:25 -2217.040397 0.0867 MDMin: 162 16:21:25 -2217.039593 0.0954 MDMin: 163 16:21:25 -2217.038973 0.0612 MDMin: 164 16:21:26 -2217.038232 0.0594 MDMin: 165 16:21:26 -2217.037310 0.0868 MDMin: 166 16:21:27 -2217.036524 0.0977 MDMin: 167 16:21:27 -2217.035919 0.0642 MDMin: 168 16:21:28 -2217.035217 0.0599 MDMin: 169 16:21:30 -2217.034333 0.0863 MDMin: 170 16:21:30 -2217.033561 0.1002 MDMin: 171 16:21:31 -2217.032967 0.0683 MDMin: 172 16:21:32 -2217.032306 0.0602 MDMin: 173 16:21:32 -2217.031461 0.0851 MDMin: 174 16:21:33 -2217.030697 0.1028 MDMin: 175 16:21:34 -2217.030111 0.0733 MDMin: 176 16:21:35 -2217.029491 0.0603 MDMin: 177 16:21:36 -2217.028685 0.0830 MDMin: 178 16:21:37 -2217.027924 0.1052 MDMin: 179 16:21:37 -2217.027342 0.0792 MDMin: 180 16:21:38 -2217.026763 0.0600 MDMin: 181 16:21:38 -2217.025994 0.0801 MDMin: 182 16:21:39 -2217.025233 0.1073 MDMin: 183 16:21:39 -2217.024652 0.0859 MDMin: 184 16:21:39 -2217.024112 0.0595 MDMin: 185 16:21:40 -2217.023381 0.0767 MDMin: 186 16:21:41 -2217.022616 0.1085 MDMin: 187 16:21:42 -2217.022034 0.0930 MDMin: 188 16:21:42 -2217.021526 0.0593 MDMin: 189 16:21:43 -2217.020835 0.0729 MDMin: 190 16:21:44 -2217.020069 0.1084 MDMin: 191 16:21:45 -2217.019483 0.1001 MDMin: 192 16:21:45 -2217.019000 0.0602 MDMin: 193 16:21:46 -2217.018352 0.0691 MDMin: 194 16:21:47 -2217.017592 0.1062 MDMin: 195 16:21:47 -2217.016999 0.1062 MDMin: 196 16:21:48 -2217.016531 0.0631 MDMin: 197 16:21:49 -2217.015933 0.0656 MDMin: 198 16:21:49 -2217.015190 0.1013 MDMin: 199 16:21:50 -2217.014586 0.1109 MDMin: 200 16:21:50 -2217.014121 0.0690 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2217.011182 Iterations: 17 Function evaluations: 35 Formation Energy: 1.5814316666560444 Migration Energy: 1.957386479436991 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:21:52 -3833.611871 6.2359 MDMin: 1 16:21:53 -3835.258723 2.9141 MDMin: 2 16:21:54 -3835.683801 2.2708 MDMin: 3 16:21:54 -3835.744541 1.3586 MDMin: 4 16:21:55 -3835.777465 1.0928 MDMin: 5 16:21:55 -3835.794961 1.1211 MDMin: 6 16:21:56 -3835.839374 0.6978 MDMin: 7 16:21:56 -3836.047702 1.2685 MDMin: 8 16:21:57 -3836.143636 1.1802 MDMin: 9 16:21:58 -3836.171282 0.2613 MDMin: 10 16:21:59 -3836.209472 0.3261 MDMin: 11 16:22:00 -3836.245190 0.4334 MDMin: 12 16:22:00 -3836.288205 0.6172 MDMin: 13 16:22:02 -3836.305851 1.0767 MDMin: 14 16:22:02 -3836.311691 0.5795 MDMin: 15 16:22:03 -3836.314606 0.4051 MDMin: 16 16:22:03 -3836.318703 0.8528 MDMin: 17 16:22:04 -3836.321854 0.9042 MDMin: 18 16:22:05 -3836.328423 1.2205 MDMin: 19 16:22:05 -3836.331794 0.4247 MDMin: 20 16:22:06 -3836.339877 0.4463 MDMin: 21 16:22:07 -3836.340961 0.2097 MDMin: 22 16:22:08 -3836.343998 0.1569 MDMin: 23 16:22:09 -3836.345770 0.2341 MDMin: 24 16:22:10 -3836.347739 1.0689 MDMin: 25 16:22:10 -3836.352390 0.8702 MDMin: 26 16:22:10 -3836.390728 2.0209 MDMin: 27 16:22:11 -3836.486330 2.9444 MDMin: 28 16:22:12 -3836.488047 3.0079 MDMin: 29 16:22:12 -3836.489121 0.9408 MDMin: 30 16:22:13 -3836.489639 1.0396 MDMin: 31 16:22:14 -3836.490290 1.4947 MDMin: 32 16:22:15 -3836.491119 2.0747 MDMin: 33 16:22:15 -3836.491949 1.8779 MDMin: 34 16:22:16 -3836.492907 1.6370 MDMin: 35 16:22:16 -3836.493994 1.4129 MDMin: 36 16:22:17 -3836.494892 0.5289 MDMin: 37 16:22:18 -3836.495786 0.1912 MDMin: 38 16:22:18 -3836.497649 0.3968 MDMin: 39 16:22:19 -3836.499293 0.7143 MDMin: 40 16:22:19 -3836.500200 0.3023 MDMin: 41 16:22:20 -3836.500926 0.0566 MDMin: 42 16:22:20 -3836.502725 0.1245 MDMin: 43 16:22:20 -3836.505410 0.3923 MDMin: 44 16:22:21 -3836.507544 0.4329 MDMin: 45 16:22:22 -3836.509165 0.2723 MDMin: 46 16:22:22 -3836.510315 0.2252 MDMin: 47 16:22:23 -3836.512120 0.5116 MDMin: 48 16:22:24 -3836.514074 0.9176 MDMin: 49 16:22:25 -3836.516131 0.9407 MDMin: 50 16:22:26 -3836.517702 0.5634 MDMin: 51 16:22:27 -3836.518761 0.3416 MDMin: 52 16:22:27 -3836.519827 0.4038 MDMin: 53 16:22:28 -3836.521176 0.6483 MDMin: 54 16:22:29 -3836.522717 0.8030 MDMin: 55 16:22:29 -3836.524220 0.6842 MDMin: 56 16:22:30 -3836.525396 0.4346 MDMin: 57 16:22:31 -3836.526335 0.3309 MDMin: 58 16:22:31 -3836.527472 0.4809 MDMin: 59 16:22:31 -3836.528882 0.7221 MDMin: 60 16:22:32 -3836.530481 0.8000 MDMin: 61 16:22:33 -3836.531964 0.6280 MDMin: 62 16:22:33 -3836.533122 0.4159 MDMin: 63 16:22:34 -3836.534121 0.3760 MDMin: 64 16:22:34 -3836.535320 0.5375 MDMin: 65 16:22:35 -3836.536828 0.7422 MDMin: 66 16:22:36 -3836.538538 0.7937 MDMin: 67 16:22:36 -3836.540146 0.6455 MDMin: 68 16:22:37 -3836.541462 0.4510 MDMin: 69 16:22:38 -3836.542607 0.4242 MDMin: 70 16:22:38 -3836.543956 0.5812 MDMin: 71 16:22:39 -3836.545718 0.7809 MDMin: 72 16:22:40 -3836.547741 0.8533 MDMin: 73 16:22:41 -3836.549715 0.7464 MDMin: 74 16:22:42 -3836.551535 0.5857 MDMin: 75 16:22:43 -3836.553330 0.5620 MDMin: 76 16:22:44 -3836.555479 0.7135 MDMin: 77 16:22:44 -3836.558066 0.9243 MDMin: 78 16:22:45 -3836.560606 1.0158 MDMin: 79 16:22:45 -3836.562903 0.9058 MDMin: 80 16:22:46 -3836.565015 0.7262 MDMin: 81 16:22:46 -3836.567075 0.6704 MDMin: 82 16:22:47 -3836.569009 0.8863 MDMin: 83 16:22:48 -3836.570704 1.4319 MDMin: 84 16:22:48 -3836.572193 2.1716 MDMin: 85 16:22:49 -3836.573526 2.9932 MDMin: 86 16:22:49 -3836.574715 3.8751 MDMin: 87 16:22:50 -3836.575974 1.6648 MDMin: 88 16:22:51 -3836.576776 1.5773 MDMin: 89 16:22:52 -3836.577606 1.9090 MDMin: 90 16:22:53 -3836.578408 0.8566 MDMin: 91 16:22:53 -3836.579257 0.3551 MDMin: 92 16:22:54 -3836.581578 0.9924 MDMin: 93 16:22:55 -3836.598592 2.1452 MDMin: 94 16:22:55 -3836.755641 5.4340 MDMin: 95 16:22:56 -3836.925269 3.5883 MDMin: 96 16:22:56 -3836.924459 2.4083 MDMin: 97 16:22:57 -3836.922390 0.9423 MDMin: 98 16:22:57 -3836.919758 1.2556 MDMin: 99 16:22:58 -3836.917227 2.7142 MDMin: 100 16:22:59 -3836.914094 1.9267 MDMin: 101 16:22:59 -3836.910298 2.5091 MDMin: 102 16:22:59 -3836.912075 1.5450 MDMin: 103 16:23:00 -3836.912041 1.1985 MDMin: 104 16:23:01 -3836.910802 2.1897 MDMin: 105 16:23:01 -3836.909838 1.9046 MDMin: 106 16:23:02 -3836.909136 0.5304 MDMin: 107 16:23:03 -3836.907686 0.8913 MDMin: 108 16:23:03 -3836.905987 1.0690 MDMin: 109 16:23:04 -3836.904648 1.3834 MDMin: 110 16:23:04 -3836.904068 0.3587 MDMin: 111 16:23:05 -3836.902569 0.3741 MDMin: 112 16:23:05 -3836.901202 0.7897 MDMin: 113 16:23:06 -3836.900435 0.7809 MDMin: 114 16:23:07 -3836.899807 0.4704 MDMin: 115 16:23:07 -3836.899091 0.3916 MDMin: 116 16:23:08 -3836.898144 0.5618 MDMin: 117 16:23:09 -3836.897291 0.6664 MDMin: 118 16:23:09 -3836.896629 0.4595 MDMin: 119 16:23:10 -3836.896020 0.2553 MDMin: 120 16:23:10 -3836.895083 0.3587 MDMin: 121 16:23:10 -3836.894079 0.5699 MDMin: 122 16:23:11 -3836.893346 0.5042 MDMin: 123 16:23:12 -3836.892787 0.2208 MDMin: 124 16:23:13 -3836.891991 0.2331 MDMin: 125 16:23:13 -3836.890894 0.4307 MDMin: 126 16:23:14 -3836.890057 0.5071 MDMin: 127 16:23:14 -3836.889462 0.2770 MDMin: 128 16:23:14 -3836.888877 0.1460 MDMin: 129 16:23:15 -3836.887801 0.2658 MDMin: 130 16:23:15 -3836.886739 0.4782 MDMin: 131 16:23:16 -3836.886048 0.3930 MDMin: 132 16:23:17 -3836.885520 0.1538 MDMin: 133 16:23:18 -3836.884734 0.1670 MDMin: 134 16:23:19 -3836.883613 0.3319 MDMin: 135 16:23:19 -3836.882779 0.4082 MDMin: 136 16:23:19 -3836.882202 0.2240 MDMin: 137 16:23:19 -3836.881657 0.1044 MDMin: 138 16:23:20 -3836.880587 0.1970 MDMin: 139 16:23:20 -3836.879488 0.3913 MDMin: 140 16:23:21 -3836.878797 0.3460 MDMin: 141 16:23:22 -3836.878283 0.1395 MDMin: 142 16:23:23 -3836.877604 0.1203 MDMin: 143 16:23:23 -3836.876508 0.2427 MDMin: 144 16:23:23 -3836.875622 0.3527 MDMin: 145 16:23:24 -3836.875021 0.2368 MDMin: 146 16:23:24 -3836.874514 0.0980 MDMin: 147 16:23:26 -3836.873609 0.1501 MDMin: 148 16:23:27 -3836.872547 0.2985 MDMin: 149 16:23:27 -3836.871831 0.3065 MDMin: 150 16:23:28 -3836.871326 0.1326 MDMin: 151 16:23:29 -3836.870721 0.0959 MDMin: 152 16:23:29 -3836.869669 0.1923 MDMin: 153 16:23:30 -3836.868759 0.3116 MDMin: 154 16:23:31 -3836.868149 0.2386 MDMin: 155 16:23:31 -3836.867655 0.1034 MDMin: 156 16:23:31 -3836.866914 0.1195 MDMin: 157 16:23:32 -3836.865921 0.2276 MDMin: 158 16:23:32 -3836.865174 0.2733 MDMin: 159 16:23:33 -3836.864634 0.1632 MDMin: 160 16:23:34 -3836.864130 0.0808 MDMin: 161 16:23:34 -3836.863211 0.1401 MDMin: 162 16:23:35 -3836.862250 0.2632 MDMin: 163 16:23:35 -3836.861601 0.2514 MDMin: 164 16:23:35 -3836.861120 0.1142 MDMin: 165 16:23:36 -3836.860549 0.0839 MDMin: 166 16:23:36 -3836.859579 0.1639 MDMin: 167 16:23:37 -3836.858731 0.2626 MDMin: 168 16:23:37 -3836.858142 0.2143 MDMin: 169 16:23:38 -3836.857669 0.0999 MDMin: 170 16:23:38 -3836.857014 0.1033 MDMin: 171 16:23:39 -3836.856101 0.1908 MDMin: 172 16:23:40 -3836.855373 0.2455 MDMin: 173 16:23:40 -3836.854838 0.1694 MDMin: 174 16:23:41 -3836.854372 0.0811 MDMin: 175 16:23:41 -3836.853601 0.1172 MDMin: 176 16:23:42 -3836.852712 0.2158 MDMin: 177 16:23:42 -3836.852068 0.2313 MDMin: 178 16:23:43 -3836.851589 0.1265 MDMin: 179 16:23:43 -3836.851108 0.0715 MDMin: 180 16:23:44 -3836.850244 0.1287 MDMin: 181 16:23:44 -3836.849392 0.2303 MDMin: 182 16:23:45 -3836.848800 0.2189 MDMin: 183 16:23:45 -3836.848347 0.1089 MDMin: 184 16:23:46 -3836.847851 0.0707 MDMin: 185 16:23:46 -3836.846982 0.1333 MDMin: 186 16:23:47 -3836.846177 0.2263 MDMin: 187 16:23:47 -3836.845611 0.2054 MDMin: 188 16:23:48 -3836.845166 0.1044 MDMin: 189 16:23:48 -3836.844668 0.0726 MDMin: 190 16:23:49 -3836.843835 0.1329 MDMin: 191 16:23:50 -3836.843071 0.2155 MDMin: 192 16:23:50 -3836.842520 0.1942 MDMin: 193 16:23:51 -3836.842082 0.1008 MDMin: 194 16:23:51 -3836.841584 0.0742 MDMin: 195 16:23:52 -3836.840783 0.1324 MDMin: 196 16:23:53 -3836.840053 0.2067 MDMin: 197 16:23:53 -3836.839516 0.1854 MDMin: 198 16:23:54 -3836.839085 0.0982 MDMin: 199 16:23:54 -3836.838590 0.0750 MDMin: 200 16:23:55 -3836.837817 0.1312 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3836.824828 Iterations: 15 Function evaluations: 30 Formation Energy: 1.581390826775987 Migration Energy: 1.9437809686833134 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.9712549804132777, 1.581644240729247] [5, 1.957386479436991, 1.5814316666560444] [6, 1.9437809686833134, 1.581390826775987] [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: [1.9712549804132777, 1.957386479436991] Fitting Results: (array([1.94283592, 1.8188198 ]), 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: [1.957386479436991, 1.9437809686833134] Fitting Results: (array([1.92509208, 4.03679989]), 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: [1.9712549804132777, 1.957386479436991, 1.9437809686833134] Fitting Results: (array([1.93503198, 2.38284756]), array([1.70642585e-05]), 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: [1.581644240729247, 1.5814316666560444] Fitting Results: (array([1.58120864, 0.02787857]), 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: [1.5814316666560444, 1.581390826775987] Fitting Results: (array([1.58133473, 0.01211733]), 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: [1.581644240729247, 1.5814316666560444, 1.581390826775987] Fitting Results: (array([1.58126409, 0.02387052]), array([8.61693655e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.9250920802854048, 0.009939904139968592] Vacancy Formation Energy: [1.5813347280396448, 7.063418397912358e-05] 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" 1.9250920802854048 "source-unit" "eV" "source-std-uncert-value" 0.009939904139968592 } "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" 3.520000003278256 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000003278256 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000003278256 "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" 1.5813347280396448 "source-unit" "eV" "source-std-uncert-value" 7.063418397912358e-05 } "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" 3.520000003278256 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000003278256 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000003278256 "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" -17.800000000564804 "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" 3.520000003278256 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520000003278256 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520000003278256 "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" ] } } ]