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 Sim_LAMMPS_MEAM_Wagner_2007_Ni__SM_168413969663_000 fcc [3.519999995827675] 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 16:22:12 -1128.020366 6.2207 MDMin: 1 16:22:12 -1129.660937 2.9145 MDMin: 2 16:22:13 -1130.085484 2.2609 MDMin: 3 16:22:13 -1130.146054 1.3639 MDMin: 4 16:22:13 -1130.179200 1.1453 MDMin: 5 16:22:13 -1130.196267 1.1137 MDMin: 6 16:22:14 -1130.239314 0.6832 MDMin: 7 16:22:14 -1130.448322 1.2590 MDMin: 8 16:22:14 -1130.544076 1.2024 MDMin: 9 16:22:14 -1130.571951 0.2730 MDMin: 10 16:22:15 -1130.610937 0.3412 MDMin: 11 16:22:15 -1130.647962 0.4557 MDMin: 12 16:22:16 -1130.694954 0.6389 MDMin: 13 16:22:16 -1130.705271 1.0459 MDMin: 14 16:22:16 -1130.711332 0.5607 MDMin: 15 16:22:17 -1130.714110 0.4291 MDMin: 16 16:22:17 -1130.718392 0.8742 MDMin: 17 16:22:17 -1130.721650 0.9111 MDMin: 18 16:22:18 -1130.728350 1.1934 MDMin: 19 16:22:18 -1130.731764 0.4278 MDMin: 20 16:22:18 -1130.740015 0.4350 MDMin: 21 16:22:18 -1130.741119 0.2048 MDMin: 22 16:22:18 -1130.744209 0.1564 MDMin: 23 16:22:18 -1130.745765 0.2419 MDMin: 24 16:22:19 -1130.747551 1.0881 MDMin: 25 16:22:19 -1130.751532 0.7795 MDMin: 26 16:22:19 -1130.787964 0.8922 MDMin: 27 16:22:20 -1130.885335 1.7320 MDMin: 28 16:22:20 -1130.886690 2.7804 MDMin: 29 16:22:20 -1130.889269 2.9665 MDMin: 30 16:22:21 -1130.891163 1.0281 MDMin: 31 16:22:21 -1130.892185 0.8456 MDMin: 32 16:22:21 -1130.894222 0.9271 MDMin: 33 16:22:22 -1130.897075 1.9275 MDMin: 34 16:22:22 -1130.900299 2.2960 MDMin: 35 16:22:23 -1130.905742 1.8966 MDMin: 36 16:22:23 -1130.915507 1.2594 MDMin: 37 16:22:24 -1130.941838 0.8423 MDMin: 38 16:22:25 -1131.097926 1.5048 MDMin: 39 16:22:25 -1131.273764 3.0946 MDMin: 40 16:22:26 -1131.308531 0.7866 MDMin: 41 16:22:26 -1131.319719 0.2214 MDMin: 42 16:22:27 -1131.338197 0.3397 MDMin: 43 16:22:29 -1131.347628 0.8280 MDMin: 44 16:22:31 -1131.357803 0.5543 MDMin: 45 16:22:33 -1131.364221 0.1923 MDMin: 46 16:22:35 -1131.371369 0.2772 MDMin: 47 16:22:37 -1131.369205 0.7652 MDMin: 48 16:22:38 -1131.368125 0.5642 MDMin: 49 16:22:39 -1131.367198 0.2615 MDMin: 50 16:22:40 -1131.365643 0.3857 MDMin: 51 16:22:41 -1131.363849 0.6961 MDMin: 52 16:22:42 -1131.362429 1.7900 MDMin: 53 16:22:43 -1131.360879 1.4857 MDMin: 54 16:22:44 -1131.359401 6.2281 MDMin: 55 16:22:45 -1131.358233 1.8919 MDMin: 56 16:22:46 -1131.357301 2.6612 MDMin: 57 16:22:47 -1131.355472 6.9298 MDMin: 58 16:22:47 -1131.353812 1.1403 MDMin: 59 16:22:49 -1131.352415 0.9738 MDMin: 60 16:22:50 -1131.349840 1.6569 MDMin: 61 16:22:51 -1131.348398 0.7487 MDMin: 62 16:22:52 -1131.347368 0.5382 MDMin: 63 16:22:52 -1131.344851 0.4121 MDMin: 64 16:22:53 -1131.341856 0.3968 MDMin: 65 16:22:53 -1131.339993 0.3811 MDMin: 66 16:22:54 -1131.338418 0.3208 MDMin: 67 16:22:54 -1131.336394 0.2262 MDMin: 68 16:22:54 -1131.334289 0.3951 MDMin: 69 16:22:55 -1131.332888 0.7078 MDMin: 70 16:22:55 -1131.331895 0.7376 MDMin: 71 16:22:56 -1131.331068 0.6006 MDMin: 72 16:22:57 -1131.330243 0.5487 MDMin: 73 16:22:57 -1131.329339 0.6350 MDMin: 74 16:22:57 -1131.328460 0.7158 MDMin: 75 16:22:58 -1131.327670 0.6742 MDMin: 76 16:22:58 -1131.326941 0.5517 MDMin: 77 16:22:58 -1131.326201 0.4809 MDMin: 78 16:22:59 -1131.325384 0.5177 MDMin: 79 16:22:59 -1131.324549 0.5838 MDMin: 80 16:22:59 -1131.323771 0.5720 MDMin: 81 16:22:59 -1131.323057 0.4703 MDMin: 82 16:23:00 -1131.322350 0.3797 MDMin: 83 16:23:00 -1131.321559 0.3899 MDMin: 84 16:23:01 -1131.320710 0.4577 MDMin: 85 16:23:01 -1131.319914 0.4728 MDMin: 86 16:23:01 -1131.319198 0.3916 MDMin: 87 16:23:02 -1131.318507 0.2994 MDMin: 88 16:23:03 -1131.317720 0.3028 MDMin: 89 16:23:03 -1131.316848 0.3721 MDMin: 90 16:23:03 -1131.316039 0.3965 MDMin: 91 16:23:04 -1131.315327 0.3229 MDMin: 92 16:23:04 -1131.314647 0.2374 MDMin: 93 16:23:04 -1131.313845 0.2492 MDMin: 94 16:23:05 -1131.312949 0.3210 MDMin: 95 16:23:05 -1131.312143 0.3396 MDMin: 96 16:23:05 -1131.311450 0.2616 MDMin: 97 16:23:06 -1131.310775 0.1899 MDMin: 98 16:23:06 -1131.309932 0.2194 MDMin: 99 16:23:06 -1131.309022 0.2920 MDMin: 100 16:23:07 -1131.308242 0.2921 MDMin: 101 16:23:07 -1131.307578 0.2047 MDMin: 102 16:23:07 -1131.306889 0.1576 MDMin: 103 16:23:08 -1131.305988 0.2073 MDMin: 104 16:23:08 -1131.305088 0.2728 MDMin: 105 16:23:09 -1131.304351 0.2451 MDMin: 106 16:23:09 -1131.303720 0.1542 MDMin: 107 16:23:09 -1131.302974 0.1428 MDMin: 108 16:23:10 -1131.302022 0.2089 MDMin: 109 16:23:10 -1131.301172 0.2515 MDMin: 110 16:23:11 -1131.300493 0.1919 MDMin: 111 16:23:11 -1131.299873 0.1177 MDMin: 112 16:23:11 -1131.299020 0.1437 MDMin: 113 16:23:12 -1131.298056 0.2175 MDMin: 114 16:23:12 -1131.297285 0.2212 MDMin: 115 16:23:13 -1131.296669 0.1358 MDMin: 116 16:23:13 -1131.295999 0.1029 MDMin: 117 16:23:13 -1131.295040 0.1566 MDMin: 118 16:23:14 -1131.294136 0.2165 MDMin: 119 16:23:14 -1131.293449 0.1766 MDMin: 120 16:23:15 -1131.292871 0.0934 MDMin: 121 16:23:15 -1131.292058 0.1081 MDMin: 122 16:23:15 -1131.291055 0.1798 MDMin: 123 16:23:16 -1131.290269 0.1971 MDMin: 124 16:23:16 -1131.289670 0.1181 MDMin: 125 16:23:16 -1131.289048 0.0787 MDMin: 126 16:23:16 -1131.288079 0.1257 MDMin: 127 16:23:17 -1131.287143 0.1908 MDMin: 128 16:23:17 -1131.286465 0.1584 MDMin: 129 16:23:17 -1131.285924 0.0736 MDMin: 130 16:23:17 -1131.285116 0.0873 MDMin: 131 16:23:18 -1131.284083 0.1576 MDMin: 132 16:23:18 -1131.283287 0.1843 MDMin: 133 16:23:18 -1131.282711 0.1059 MDMin: 134 16:23:18 -1131.282149 0.0574 MDMin: 135 16:23:19 -1131.281152 0.0994 MDMin: 136 16:23:19 -1131.280146 0.1758 MDMin: 137 16:23:19 -1131.279472 0.1517 MDMin: 138 16:23:19 -1131.278971 0.0589 MDMin: 139 16:23:19 -1131.278190 0.0687 MDMin: 140 16:23:20 -1131.277122 0.1351 MDMin: 141 16:23:20 -1131.276333 0.1628 MDMin: 142 16:23:20 -1131.275787 0.1317 MDMin: 143 16:23:21 -1131.274923 0.1232 MDMin: 144 16:23:21 -1131.273874 0.2403 MDMin: 145 16:23:21 -1131.273207 0.2117 MDMin: 146 16:23:21 -1131.272724 0.0777 MDMin: 147 16:23:21 -1131.272242 0.0286 MDMin: 148 16:23:22 -1131.271051 0.0677 MDMin: 149 16:23:22 -1131.269807 0.1720 MDMin: 150 16:23:22 -1131.269112 0.1704 MDMin: 151 16:23:22 -1131.268640 0.0608 MDMin: 152 16:23:23 -1131.268097 0.0345 MDMin: 153 16:23:23 -1131.266966 0.0776 MDMin: 154 16:23:23 -1131.265899 0.1621 MDMin: 155 16:23:23 -1131.265220 0.1581 MDMin: 156 16:23:23 -1131.264529 0.1607 MDMin: 157 16:23:24 -1131.263899 0.1357 MDMin: 158 16:23:24 -1131.263441 0.0465 MDMin: 159 16:23:24 -1131.262769 0.0453 MDMin: 160 16:23:24 -1131.261708 0.0958 MDMin: 161 16:23:25 -1131.260878 0.1395 MDMin: 162 16:23:25 -1131.260322 0.0912 MDMin: 163 16:23:25 -1131.259590 0.1074 MDMin: 164 16:23:25 -1131.258989 0.0855 MDMin: 165 16:23:26 -1131.258471 0.0473 MDMin: 166 16:23:26 -1131.257687 0.0638 MDMin: 167 16:23:26 -1131.256797 0.1071 MDMin: 168 16:23:26 -1131.256092 0.1210 MDMin: 169 16:23:27 -1131.255414 0.1278 MDMin: 170 16:23:27 -1131.254836 0.0970 MDMin: 171 16:23:27 -1131.254403 0.0315 MDMin: 172 16:23:28 -1131.253546 0.0506 MDMin: 173 16:23:28 -1131.252476 0.1150 MDMin: 174 16:23:28 -1131.251741 0.1451 MDMin: 175 16:23:28 -1131.251156 0.1178 MDMin: 176 16:23:28 -1131.250732 0.0371 MDMin: 177 16:23:29 -1131.250078 0.0384 MDMin: 178 16:23:29 -1131.249052 0.0837 MDMin: 179 16:23:29 -1131.248274 0.1199 MDMin: 180 16:23:29 -1131.247593 0.1368 MDMin: 181 16:23:29 -1131.247048 0.0983 MDMin: 182 16:23:29 -1131.246635 0.0303 MDMin: 183 16:23:29 -1131.245816 0.0479 MDMin: 184 16:23:30 -1131.244766 0.1112 MDMin: 185 16:23:30 -1131.244107 0.1231 MDMin: 186 16:23:30 -1131.243615 0.0712 MDMin: 187 16:23:30 -1131.242911 0.0897 MDMin: 188 16:23:30 -1131.242015 0.1690 MDMin: 189 16:23:30 -1131.241418 0.1574 MDMin: 190 16:23:30 -1131.241020 0.0461 MDMin: 191 16:23:30 -1131.240208 0.0752 MDMin: 192 16:23:31 -1131.239218 0.1673 MDMin: 193 16:23:31 -1131.238768 0.0793 MDMin: 194 16:23:31 -1131.238377 0.0528 MDMin: 195 16:23:31 -1131.237546 0.0397 MDMin: 196 16:23:31 -1131.236593 0.0845 MDMin: 197 16:23:31 -1131.235958 0.0936 MDMin: 198 16:23:31 -1131.235500 0.0496 MDMin: 199 16:23:31 -1131.234929 0.0451 MDMin: 200 16:23:31 -1131.234135 0.0745 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1131.233499 Iterations: 19 Function evaluations: 38 Formation Energy: 1.5816442342083974 Migration Energy: 1.9348572393917038 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:23:33 -2213.811798 6.2360 MDMin: 1 16:23:33 -2215.458706 2.9141 MDMin: 2 16:23:34 -2215.883848 2.2707 MDMin: 3 16:23:34 -2215.944618 1.3585 MDMin: 4 16:23:34 -2215.977589 1.0923 MDMin: 5 16:23:34 -2215.995137 1.1213 MDMin: 6 16:23:34 -2216.039629 0.6982 MDMin: 7 16:23:35 -2216.248023 1.2690 MDMin: 8 16:23:35 -2216.343842 1.1794 MDMin: 9 16:23:35 -2216.371501 0.2615 MDMin: 10 16:23:35 -2216.409586 0.3265 MDMin: 11 16:23:36 -2216.445102 0.4325 MDMin: 12 16:23:36 -2216.487756 0.6160 MDMin: 13 16:23:36 -2216.505821 1.0782 MDMin: 14 16:23:37 -2216.511583 0.5810 MDMin: 15 16:23:37 -2216.514427 0.4060 MDMin: 16 16:23:37 -2216.518518 0.8330 MDMin: 17 16:23:38 -2216.521678 0.9716 MDMin: 18 16:23:38 -2216.528035 1.2409 MDMin: 19 16:23:38 -2216.531540 0.4343 MDMin: 20 16:23:38 -2216.539942 0.4463 MDMin: 21 16:23:39 -2216.541093 0.2123 MDMin: 22 16:23:39 -2216.544296 0.1542 MDMin: 23 16:23:39 -2216.546199 0.2260 MDMin: 24 16:23:39 -2216.548286 1.0492 MDMin: 25 16:23:40 -2216.552772 0.7483 MDMin: 26 16:23:40 -2216.596585 1.0668 MDMin: 27 16:23:40 -2216.686640 1.7166 MDMin: 28 16:23:41 -2216.688112 2.6242 MDMin: 29 16:23:41 -2216.690510 2.8718 MDMin: 30 16:23:41 -2216.692390 1.3117 MDMin: 31 16:23:41 -2216.694056 1.6880 MDMin: 32 16:23:42 -2216.696616 1.8861 MDMin: 33 16:23:42 -2216.699026 1.8775 MDMin: 34 16:23:42 -2216.703229 1.7854 MDMin: 35 16:23:43 -2216.707687 1.5429 MDMin: 36 16:23:43 -2216.711475 0.4302 MDMin: 37 16:23:43 -2216.725018 0.9396 MDMin: 38 16:23:43 -2216.880164 1.5295 MDMin: 39 16:23:43 -2216.969155 2.2817 MDMin: 40 16:23:44 -2216.992930 0.4790 MDMin: 41 16:23:44 -2217.013070 0.4171 MDMin: 42 16:23:44 -2217.027804 0.7668 MDMin: 43 16:23:44 -2217.035487 0.9647 MDMin: 44 16:23:44 -2217.039797 0.3735 MDMin: 45 16:23:44 -2217.045025 0.3166 MDMin: 46 16:23:44 -2217.051886 0.5970 MDMin: 47 16:23:45 -2217.056366 1.0988 MDMin: 48 16:23:45 -2217.059501 2.7674 MDMin: 49 16:23:45 -2217.062876 7.7446 MDMin: 50 16:23:45 -2217.075805 2.3562 MDMin: 51 16:23:45 -2217.170147 3.1613 MDMin: 52 16:23:45 -2217.168918 2.3535 MDMin: 53 16:23:46 -2217.167547 0.6963 MDMin: 54 16:23:46 -2217.165537 0.5653 MDMin: 55 16:23:46 -2217.163587 0.3886 MDMin: 56 16:23:47 -2217.161804 0.3939 MDMin: 57 16:23:47 -2217.160071 0.4483 MDMin: 58 16:23:47 -2217.158451 0.4506 MDMin: 59 16:23:47 -2217.156864 0.6418 MDMin: 60 16:23:48 -2217.155421 1.2956 MDMin: 61 16:23:48 -2217.154300 1.8371 MDMin: 62 16:23:48 -2217.153345 2.0276 MDMin: 63 16:23:48 -2217.152498 1.3116 MDMin: 64 16:23:49 -2217.151667 0.9559 MDMin: 65 16:23:49 -2217.150277 1.5129 MDMin: 66 16:23:49 -2217.148682 3.7847 MDMin: 67 16:23:49 -2217.147368 1.2381 MDMin: 68 16:23:49 -2217.146031 1.8466 MDMin: 69 16:23:49 -2217.144266 1.0508 MDMin: 70 16:23:49 -2217.143118 0.5566 MDMin: 71 16:23:50 -2217.141672 0.4048 MDMin: 72 16:23:50 -2217.139921 0.3236 MDMin: 73 16:23:50 -2217.138743 0.2120 MDMin: 74 16:23:50 -2217.137412 0.1629 MDMin: 75 16:23:50 -2217.135585 0.1187 MDMin: 76 16:23:50 -2217.133937 0.1324 MDMin: 77 16:23:51 -2217.132817 0.1120 MDMin: 78 16:23:51 -2217.131285 0.1081 MDMin: 79 16:23:51 -2217.129266 0.1038 MDMin: 80 16:23:51 -2217.127732 0.1122 MDMin: 81 16:23:51 -2217.126756 0.0728 MDMin: 82 16:23:51 -2217.125078 0.0597 MDMin: 83 16:23:51 -2217.122789 0.1140 MDMin: 84 16:23:52 -2217.121272 0.1343 MDMin: 85 16:23:52 -2217.120474 0.0847 MDMin: 86 16:23:52 -2217.118756 0.1510 MDMin: 87 16:23:52 -2217.116335 0.4156 MDMin: 88 16:23:52 -2217.114316 1.0920 MDMin: 89 16:23:52 -2217.112664 0.4533 MDMin: 90 16:23:53 -2217.112183 0.2616 MDMin: 91 16:23:53 -2217.111038 0.1644 MDMin: 92 16:23:53 -2217.109492 0.1600 MDMin: 93 16:23:53 -2217.108572 0.0751 MDMin: 94 16:23:53 -2217.107514 0.0441 MDMin: 95 16:23:53 -2217.105769 0.0683 MDMin: 96 16:23:53 -2217.104089 0.1057 MDMin: 97 16:23:54 -2217.103280 0.0311 MDMin: 98 16:23:54 -2217.101860 0.0324 MDMin: 99 16:23:54 -2217.099727 0.0701 MDMin: 100 16:23:54 -2217.098155 0.1039 MDMin: 101 16:23:54 -2217.097478 0.0310 MDMin: 102 16:23:54 -2217.095922 0.0310 MDMin: 103 16:23:55 -2217.093441 0.0497 MDMin: 104 16:23:55 -2217.091173 0.1431 MDMin: 105 16:23:55 -2217.090480 0.0388 MDMin: 106 16:23:55 -2217.089765 0.0309 MDMin: 107 16:23:55 -2217.088195 0.0338 MDMin: 108 16:23:55 -2217.086132 0.1019 MDMin: 109 16:23:55 -2217.085113 0.1151 MDMin: 110 16:23:56 -2217.084623 0.0307 MDMin: 111 16:23:56 -2217.083197 0.0307 MDMin: 112 16:23:56 -2217.080828 0.0351 MDMin: 113 16:23:56 -2217.078057 0.1589 MDMin: 114 16:23:56 -2217.077209 0.1349 MDMin: 115 16:23:56 -2217.076739 0.0313 MDMin: 116 16:23:57 -2217.075466 0.0336 MDMin: 117 16:23:57 -2217.073427 0.0662 MDMin: 118 16:23:57 -2217.071935 0.1689 MDMin: 119 16:23:57 -2217.071372 0.0827 MDMin: 120 16:23:57 -2217.070908 0.0343 MDMin: 121 16:23:57 -2217.069699 0.0459 MDMin: 122 16:23:58 -2217.068009 0.1235 MDMin: 123 16:23:58 -2217.067146 0.1601 MDMin: 124 16:23:58 -2217.066692 0.0467 MDMin: 125 16:23:58 -2217.065984 0.0444 MDMin: 126 16:23:58 -2217.064719 0.0853 MDMin: 127 16:23:58 -2217.063705 0.1461 MDMin: 128 16:23:58 -2217.063146 0.0840 MDMin: 129 16:23:59 -2217.062699 0.0357 MDMin: 130 16:23:59 -2217.061582 0.0503 MDMin: 131 16:23:59 -2217.060114 0.1303 MDMin: 132 16:23:59 -2217.059365 0.1466 MDMin: 133 16:23:59 -2217.058926 0.0474 MDMin: 134 16:23:59 -2217.058235 0.0468 MDMin: 135 16:24:00 -2217.057065 0.0905 MDMin: 136 16:24:00 -2217.056171 0.1397 MDMin: 137 16:24:00 -2217.055647 0.0784 MDMin: 138 16:24:00 -2217.055194 0.0382 MDMin: 139 16:24:00 -2217.054153 0.0575 MDMin: 140 16:24:00 -2217.052915 0.1342 MDMin: 141 16:24:00 -2217.052258 0.1293 MDMin: 142 16:24:01 -2217.051833 0.0454 MDMin: 143 16:24:01 -2217.051096 0.0510 MDMin: 144 16:24:01 -2217.049988 0.1014 MDMin: 145 16:24:01 -2217.049223 0.1312 MDMin: 146 16:24:01 -2217.048750 0.0638 MDMin: 147 16:24:01 -2217.048226 0.0450 MDMin: 148 16:24:02 -2217.047248 0.0736 MDMin: 149 16:24:02 -2217.046318 0.1287 MDMin: 150 16:24:02 -2217.045762 0.0949 MDMin: 151 16:24:02 -2217.045349 0.0388 MDMin: 152 16:24:02 -2217.044448 0.0539 MDMin: 153 16:24:02 -2217.043303 0.1194 MDMin: 154 16:24:03 -2217.042653 0.1233 MDMin: 155 16:24:03 -2217.042246 0.0444 MDMin: 156 16:24:03 -2217.041559 0.0485 MDMin: 157 16:24:03 -2217.040508 0.0938 MDMin: 158 16:24:03 -2217.039772 0.1222 MDMin: 159 16:24:04 -2217.039315 0.0611 MDMin: 160 16:24:04 -2217.038817 0.0428 MDMin: 161 16:24:04 -2217.037882 0.0683 MDMin: 162 16:24:04 -2217.036982 0.1193 MDMin: 163 16:24:04 -2217.036444 0.0888 MDMin: 164 16:24:04 -2217.036049 0.0369 MDMin: 165 16:24:05 -2217.035169 0.0504 MDMin: 166 16:24:05 -2217.034040 0.1118 MDMin: 167 16:24:05 -2217.033402 0.1182 MDMin: 168 16:24:05 -2217.033013 0.0418 MDMin: 169 16:24:05 -2217.032312 0.0480 MDMin: 170 16:24:05 -2217.031266 0.0951 MDMin: 171 16:24:06 -2217.030527 0.1299 MDMin: 172 16:24:06 -2217.030043 0.0788 MDMin: 173 16:24:06 -2217.029491 0.0991 MDMin: 174 16:24:06 -2217.028630 0.1654 MDMin: 175 16:24:06 -2217.027720 0.3086 MDMin: 176 16:24:06 -2217.026885 0.5650 MDMin: 177 16:24:07 -2217.026042 0.7526 MDMin: 178 16:24:07 -2217.025179 0.6720 MDMin: 179 16:24:07 -2217.024710 0.2471 MDMin: 180 16:24:07 -2217.024337 0.1580 MDMin: 181 16:24:07 -2217.023228 0.0743 MDMin: 182 16:24:07 -2217.021638 0.2135 MDMin: 183 16:24:08 -2217.021251 0.0442 MDMin: 184 16:24:08 -2217.020884 0.0294 MDMin: 185 16:24:08 -2217.019825 0.0308 MDMin: 186 16:24:08 -2217.018122 0.0448 MDMin: 187 16:24:08 -2217.016548 0.1357 MDMin: 188 16:24:08 -2217.016057 0.0728 MDMin: 189 16:24:09 -2217.015701 0.0294 MDMin: 190 16:24:09 -2217.014738 0.0315 MDMin: 191 16:24:09 -2217.013209 0.0565 MDMin: 192 16:24:09 -2217.012126 0.1179 MDMin: 193 16:24:09 -2217.011718 0.0419 MDMin: 194 16:24:09 -2217.011333 0.0292 MDMin: 195 16:24:09 -2217.010312 0.0316 MDMin: 196 16:24:10 -2217.008762 0.0590 MDMin: 197 16:24:10 -2217.007779 0.1096 MDMin: 198 16:24:10 -2217.007406 0.0332 MDMin: 199 16:24:10 -2217.006821 0.0319 MDMin: 200 16:24:10 -2217.005730 0.0449 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2216.999409 Iterations: 17 Function evaluations: 34 Formation Energy: 1.5814316600080929 Migration Energy: 1.9691597251699022 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:24:12 -3833.611871 6.2359 MDMin: 1 16:24:12 -3835.258723 2.9141 MDMin: 2 16:24:12 -3835.683801 2.2708 MDMin: 3 16:24:12 -3835.744541 1.3586 MDMin: 4 16:24:12 -3835.777465 1.0928 MDMin: 5 16:24:13 -3835.794961 1.1211 MDMin: 6 16:24:13 -3835.839374 0.6978 MDMin: 7 16:24:13 -3836.047702 1.2685 MDMin: 8 16:24:13 -3836.143636 1.1802 MDMin: 9 16:24:13 -3836.171282 0.2613 MDMin: 10 16:24:14 -3836.209472 0.3261 MDMin: 11 16:24:14 -3836.245190 0.4334 MDMin: 12 16:24:14 -3836.288205 0.6172 MDMin: 13 16:24:14 -3836.305851 1.0767 MDMin: 14 16:24:15 -3836.311691 0.5795 MDMin: 15 16:24:15 -3836.314606 0.4051 MDMin: 16 16:24:15 -3836.318703 0.8528 MDMin: 17 16:24:15 -3836.321854 0.9042 MDMin: 18 16:24:16 -3836.328423 1.2205 MDMin: 19 16:24:16 -3836.331794 0.4247 MDMin: 20 16:24:16 -3836.339877 0.4463 MDMin: 21 16:24:16 -3836.340961 0.2097 MDMin: 22 16:24:16 -3836.343998 0.1569 MDMin: 23 16:24:17 -3836.345771 0.2341 MDMin: 24 16:24:17 -3836.347748 1.0720 MDMin: 25 16:24:17 -3836.352461 0.7732 MDMin: 26 16:24:17 -3836.397130 0.9895 MDMin: 27 16:24:18 -3836.486643 1.6604 MDMin: 28 16:24:18 -3836.487937 3.2074 MDMin: 29 16:24:18 -3836.489700 2.8646 MDMin: 30 16:24:19 -3836.492089 3.1321 MDMin: 31 16:24:19 -3836.494903 1.4751 MDMin: 32 16:24:19 -3836.496738 0.7506 MDMin: 33 16:24:19 -3836.499576 0.9908 MDMin: 34 16:24:19 -3836.503003 2.2292 MDMin: 35 16:24:20 -3836.507599 1.9299 MDMin: 36 16:24:20 -3836.512343 0.5172 MDMin: 37 16:24:20 -3836.567480 1.4555 MDMin: 38 16:24:21 -3836.755070 1.4892 MDMin: 39 16:24:21 -3836.782325 0.4805 MDMin: 40 16:24:21 -3836.803050 0.4213 MDMin: 41 16:24:21 -3836.817857 0.6827 MDMin: 42 16:24:22 -3836.824054 0.6139 MDMin: 43 16:24:22 -3836.828119 0.2805 MDMin: 44 16:24:22 -3836.833189 0.4405 MDMin: 45 16:24:22 -3836.837741 0.8508 MDMin: 46 16:24:23 -3836.840375 1.3670 MDMin: 47 16:24:23 -3836.842507 3.9101 MDMin: 48 16:24:23 -3836.844498 6.4694 MDMin: 49 16:24:23 -3836.846122 1.3178 MDMin: 50 16:24:23 -3836.847338 3.0700 MDMin: 51 16:24:24 -3836.850765 1.9080 MDMin: 52 16:24:24 -3836.855275 2.6241 MDMin: 53 16:24:24 -3836.858704 2.1358 MDMin: 54 16:24:24 -3836.861169 1.7465 MDMin: 55 16:24:25 -3836.864060 1.9606 MDMin: 56 16:24:25 -3836.959448 3.2924 MDMin: 57 16:24:25 -3836.958417 0.8016 MDMin: 58 16:24:25 -3836.956129 0.5548 MDMin: 59 16:24:25 -3836.953866 0.5427 MDMin: 60 16:24:26 -3836.952065 0.5467 MDMin: 61 16:24:26 -3836.950594 0.3205 MDMin: 62 16:24:26 -3836.948943 0.4172 MDMin: 63 16:24:26 -3836.947621 0.7127 MDMin: 64 16:24:26 -3836.946658 0.7501 MDMin: 65 16:24:27 -3836.945798 0.7230 MDMin: 66 16:24:27 -3836.944736 2.0819 MDMin: 67 16:24:27 -3836.943377 2.3597 MDMin: 68 16:24:27 -3836.942023 3.6887 MDMin: 69 16:24:28 -3836.940980 2.2544 MDMin: 70 16:24:28 -3836.939506 1.0718 MDMin: 71 16:24:28 -3836.938378 0.7331 MDMin: 72 16:24:28 -3836.935771 0.8099 MDMin: 73 16:24:28 -3836.933846 0.8583 MDMin: 74 16:24:29 -3836.931759 0.4908 MDMin: 75 16:24:29 -3836.929635 0.2443 MDMin: 76 16:24:29 -3836.927562 0.1539 MDMin: 77 16:24:29 -3836.925832 0.1009 MDMin: 78 16:24:29 -3836.924109 0.0824 MDMin: 79 16:24:30 -3836.922177 0.0656 MDMin: 80 16:24:30 -3836.920329 0.0667 MDMin: 81 16:24:30 -3836.918788 0.0497 MDMin: 82 16:24:30 -3836.917191 0.0403 MDMin: 83 16:24:31 -3836.915407 0.0461 MDMin: 84 16:24:31 -3836.913650 0.0383 MDMin: 85 16:24:31 -3836.912014 0.0319 MDMin: 86 16:24:31 -3836.910309 0.0319 MDMin: 87 16:24:31 -3836.908456 0.0381 MDMin: 88 16:24:32 -3836.906586 0.0575 MDMin: 89 16:24:32 -3836.904811 0.0953 MDMin: 90 16:24:32 -3836.903043 0.1820 MDMin: 91 16:24:32 -3836.901206 0.4218 MDMin: 92 16:24:32 -3836.899187 1.0816 MDMin: 93 16:24:33 -3836.896662 0.4777 MDMin: 94 16:24:33 -3836.891187 1.2062 MDMin: 95 16:24:33 -3836.896241 0.2413 MDMin: 96 16:24:33 -3836.894748 0.1749 MDMin: 97 16:24:33 -3836.892707 0.2520 MDMin: 98 16:24:34 -3836.893395 0.0947 MDMin: 99 16:24:34 -3836.892387 0.1185 MDMin: 100 16:24:34 -3836.891110 0.2005 MDMin: 101 16:24:34 -3836.890340 0.1363 MDMin: 102 16:24:35 -3836.889695 0.0477 MDMin: 103 16:24:35 -3836.888458 0.0728 MDMin: 104 16:24:35 -3836.886891 0.1601 MDMin: 105 16:24:35 -3836.886016 0.1281 MDMin: 106 16:24:35 -3836.885467 0.0316 MDMin: 107 16:24:36 -3836.884143 0.0318 MDMin: 108 16:24:36 -3836.882080 0.0922 MDMin: 109 16:24:36 -3836.880553 0.1932 MDMin: 110 16:24:36 -3836.880075 0.0337 MDMin: 111 16:24:36 -3836.878968 0.0378 MDMin: 112 16:24:37 -3836.877212 0.0796 MDMin: 113 16:24:37 -3836.875969 0.1643 MDMin: 114 16:24:37 -3836.875472 0.0648 MDMin: 115 16:24:37 -3836.874923 0.0403 MDMin: 116 16:24:38 -3836.873727 0.0640 MDMin: 117 16:24:38 -3836.872370 0.1523 MDMin: 118 16:24:38 -3836.871707 0.1256 MDMin: 119 16:24:38 -3836.871282 0.0375 MDMin: 120 16:24:38 -3836.870270 0.0487 MDMin: 121 16:24:39 -3836.868802 0.1211 MDMin: 122 16:24:39 -3836.867973 0.1623 MDMin: 123 16:24:39 -3836.867545 0.0479 MDMin: 124 16:24:39 -3836.866846 0.0484 MDMin: 125 16:24:40 -3836.865669 0.0952 MDMin: 126 16:24:40 -3836.864775 0.1501 MDMin: 127 16:24:40 -3836.864278 0.0761 MDMin: 128 16:24:41 -3836.863818 0.0404 MDMin: 129 16:24:41 -3836.862792 0.0619 MDMin: 130 16:24:41 -3836.861601 0.1431 MDMin: 131 16:24:42 -3836.860982 0.1285 MDMin: 132 16:24:42 -3836.860581 0.0424 MDMin: 133 16:24:43 -3836.859771 0.0532 MDMin: 134 16:24:43 -3836.858619 0.1164 MDMin: 135 16:24:43 -3836.857911 0.1406 MDMin: 136 16:24:44 -3836.857493 0.0536 MDMin: 137 16:24:44 -3836.856892 0.0502 MDMin: 138 16:24:44 -3836.855894 0.0919 MDMin: 139 16:24:45 -3836.855105 0.1366 MDMin: 140 16:24:45 -3836.854627 0.0789 MDMin: 141 16:24:45 -3836.854194 0.0425 MDMin: 142 16:24:45 -3836.853291 0.0648 MDMin: 143 16:24:45 -3836.852287 0.1343 MDMin: 144 16:24:46 -3836.851722 0.1173 MDMin: 145 16:24:46 -3836.851341 0.0429 MDMin: 146 16:24:46 -3836.850591 0.0544 MDMin: 147 16:24:46 -3836.849561 0.1139 MDMin: 148 16:24:47 -3836.848921 0.1304 MDMin: 149 16:24:47 -3836.848526 0.0524 MDMin: 150 16:24:47 -3836.847956 0.0502 MDMin: 151 16:24:47 -3836.847034 0.0903 MDMin: 152 16:24:47 -3836.846314 0.1282 MDMin: 153 16:24:48 -3836.845864 0.0746 MDMin: 154 16:24:48 -3836.845445 0.0430 MDMin: 155 16:24:48 -3836.844607 0.0651 MDMin: 156 16:24:48 -3836.843707 0.1260 MDMin: 157 16:24:48 -3836.843182 0.1063 MDMin: 158 16:24:49 -3836.842817 0.0414 MDMin: 159 16:24:49 -3836.842088 0.0532 MDMin: 160 16:24:49 -3836.841112 0.1108 MDMin: 161 16:24:49 -3836.840499 0.1279 MDMin: 162 16:24:50 -3836.840114 0.0542 MDMin: 163 16:24:50 -3836.839589 0.0492 MDMin: 164 16:24:50 -3836.838728 0.0857 MDMin: 165 16:24:50 -3836.838040 0.1208 MDMin: 166 16:24:50 -3836.837608 0.0709 MDMin: 167 16:24:51 -3836.837204 0.0417 MDMin: 168 16:24:51 -3836.836401 0.0621 MDMin: 169 16:24:51 -3836.835543 0.1175 MDMin: 170 16:24:51 -3836.835039 0.0977 MDMin: 171 16:24:52 -3836.834690 0.0387 MDMin: 172 16:24:52 -3836.833961 0.0502 MDMin: 173 16:24:52 -3836.832992 0.1055 MDMin: 174 16:24:52 -3836.832414 0.1156 MDMin: 175 16:24:52 -3836.832057 0.0451 MDMin: 176 16:24:53 -3836.831471 0.0488 MDMin: 177 16:24:53 -3836.830586 0.0908 MDMin: 178 16:24:53 -3836.829931 0.1233 MDMin: 179 16:24:53 -3836.829504 0.0743 MDMin: 180 16:24:54 -3836.829039 0.0699 MDMin: 181 16:24:54 -3836.828286 0.1098 MDMin: 182 16:24:54 -3836.827508 0.1891 MDMin: 183 16:24:54 -3836.826847 0.3223 MDMin: 184 16:24:55 -3836.826183 0.5622 MDMin: 185 16:24:55 -3836.825431 0.7537 MDMin: 186 16:24:55 -3836.824627 0.6785 MDMin: 187 16:24:56 -3836.824215 0.2448 MDMin: 188 16:24:56 -3836.823887 0.1422 MDMin: 189 16:24:56 -3836.822926 0.0735 MDMin: 190 16:24:56 -3836.821568 0.2025 MDMin: 191 16:24:57 -3836.821218 0.0481 MDMin: 192 16:24:57 -3836.820896 0.0303 MDMin: 193 16:24:57 -3836.819966 0.0316 MDMin: 194 16:24:57 -3836.818474 0.0479 MDMin: 195 16:24:57 -3836.817173 0.1371 MDMin: 196 16:24:58 -3836.816755 0.0670 MDMin: 197 16:24:58 -3836.816442 0.0298 MDMin: 198 16:24:58 -3836.815572 0.0316 MDMin: 199 16:24:58 -3836.814181 0.0542 MDMin: 200 16:24:59 -3836.813148 0.1226 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3836.812113 Iterations: 16 Function evaluations: 32 Formation Energy: 1.581390819311764 Migration Energy: 1.9564962174795255 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.9348572393917038, 1.5816442342083974] [5, 1.9691597251699022, 1.5814316600080929] [6, 1.9564962174795255, 1.581390819311764] [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: [1.9348572393917038, 1.9691597251699022] Fitting Results: (array([ 2.00514922, -4.49868666]), 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: [1.9691597251699022, 1.9564962174795255] Fitting Results: (array([1.93910129, 3.75730448]), 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: [1.9348572393917038, 1.9691597251699022, 1.9564962174795255] Fitting Results: (array([ 1.97610061, -2.39920516]), array([0.00023643]), 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: [1.5816442342083974, 1.5814316600080929] Fitting Results: (array([1.58120863, 0.02787858]), 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: [1.5814316600080929, 1.581390819311764] Fitting Results: (array([1.58133472, 0.01211757]), 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: [1.5816442342083974, 1.5814316600080929, 1.581390819311764] Fitting Results: (array([1.58126409, 0.02387059]), array([8.61668996e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.9391012893334043, 0.036999322370937726] Vacancy Formation Energy: [1.58133471945417, 7.063317330291419e-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" 1.9391012893334043 "source-unit" "eV" "source-std-uncert-value" 0.036999322370937726 } "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" 3.519999995827675 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999995827675 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999995827675 "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" 1.58133471945417 "source-unit" "eV" "source-std-uncert-value" 7.063317330291419e-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" 3.519999995827675 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999995827675 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999995827675 "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" -17.800000000564825 "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" 3.519999995827675 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.519999995827675 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.519999995827675 "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" ] } } ]