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: Ge Tersoff_LAMMPS_MahdizadehAkhlamadi_2017_Ge__MO_344019981553_000 diamond [5.5528369545936584] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 10:20:36 -900.442890 7.3730 MDMin: 1 10:20:36 -902.741781 4.9443 MDMin: 2 10:20:36 -903.881663 11.3117 MDMin: 3 10:20:37 -903.781980 6.0049 MDMin: 4 10:20:37 -904.529432 4.2929 MDMin: 5 10:20:37 -904.701859 2.9435 MDMin: 6 10:20:37 -904.805583 1.8643 MDMin: 7 10:20:37 -904.889254 3.8184 MDMin: 8 10:20:37 -904.907737 7.8453 MDMin: 9 10:20:37 -904.911382 1.4973 MDMin: 10 10:20:37 -904.910595 1.4365 MDMin: 11 10:20:38 -904.905174 3.9180 MDMin: 12 10:20:38 -904.903552 2.5057 MDMin: 13 10:20:38 -904.902565 1.0560 MDMin: 14 10:20:38 -904.896122 0.8264 MDMin: 15 10:20:38 -904.885956 2.9859 MDMin: 16 10:20:38 -904.882243 1.8861 MDMin: 17 10:20:39 -904.880687 0.5337 MDMin: 18 10:20:39 -904.873630 0.3215 MDMin: 19 10:20:39 -904.860469 2.9265 MDMin: 20 10:20:39 -904.856670 1.5229 MDMin: 21 10:20:39 -904.854751 0.4592 MDMin: 22 10:20:39 -904.846923 0.3822 MDMin: 23 10:20:39 -904.833564 1.1920 MDMin: 24 10:20:39 -904.828631 0.4774 MDMin: 25 10:20:40 -904.826907 0.3898 MDMin: 26 10:20:40 -904.819514 0.5579 MDMin: 27 10:20:40 -904.808625 0.4581 MDMin: 28 10:20:40 -904.803192 0.2867 MDMin: 29 10:20:40 -904.798613 0.1957 MDMin: 30 10:20:41 -904.791284 0.1737 MDMin: 31 10:20:41 -904.786257 0.1765 MDMin: 32 10:20:41 -904.782669 0.1781 MDMin: 33 10:20:41 -904.777422 0.1791 MDMin: 34 10:20:41 -904.771023 0.2413 MDMin: 35 10:20:42 -904.766431 0.1909 MDMin: 36 10:20:42 -904.762673 0.1745 MDMin: 37 10:20:42 -904.755919 0.2787 MDMin: 38 10:20:42 -904.751401 0.1935 MDMin: 39 10:20:42 -904.748202 0.1610 MDMin: 40 10:20:43 -904.741460 0.1531 MDMin: 41 10:20:43 -904.734856 0.1456 MDMin: 42 10:20:43 -904.731372 0.1421 MDMin: 43 10:20:43 -904.728148 0.1389 MDMin: 44 10:20:43 -904.723510 0.1343 MDMin: 45 10:20:43 -904.718518 0.1545 MDMin: 46 10:20:43 -904.715122 0.1264 MDMin: 47 10:20:44 -904.712034 0.1237 MDMin: 48 10:20:44 -904.707038 0.1193 MDMin: 49 10:20:44 -904.702311 0.1151 MDMin: 50 10:20:44 -904.699195 0.1125 MDMin: 51 10:20:44 -904.695929 0.1097 MDMin: 52 10:20:45 -904.691533 0.1058 MDMin: 53 10:20:45 -904.687430 0.1021 MDMin: 54 10:20:45 -904.684380 0.0993 MDMin: 55 10:20:45 -904.681105 0.0963 MDMin: 56 10:20:45 -904.677027 0.0922 MDMin: 57 10:20:46 -904.673256 0.0883 MDMin: 58 10:20:46 -904.670339 0.0852 MDMin: 59 10:20:47 -904.667214 0.0818 MDMin: 60 10:20:47 -904.663350 0.0775 MDMin: 61 10:20:47 -904.659797 0.0733 MDMin: 62 10:20:48 -904.657055 0.0701 MDMin: 63 10:20:48 -904.654072 0.0666 MDMin: 64 10:20:48 -904.650380 0.0648 MDMin: 65 10:20:48 -904.647050 0.0647 MDMin: 66 10:20:48 -904.644506 0.0646 MDMin: 67 10:20:49 -904.641634 0.0644 MDMin: 68 10:20:49 -904.638071 0.0641 MDMin: 69 10:20:49 -904.634974 0.0637 MDMin: 70 10:20:49 -904.632638 0.0634 MDMin: 71 10:20:49 -904.629831 0.0630 MDMin: 72 10:20:49 -904.626359 0.0625 MDMin: 73 10:20:50 -904.623510 0.0620 MDMin: 74 10:20:50 -904.621379 0.0616 MDMin: 75 10:20:50 -904.618583 0.0611 MDMin: 76 10:20:51 -904.615158 0.0605 MDMin: 77 10:20:51 -904.612569 0.0600 MDMin: 78 10:20:51 -904.610643 0.0596 MDMin: 79 10:20:52 -904.607803 0.0590 MDMin: 80 10:20:52 -904.604353 0.0582 MDMin: 81 10:20:53 -904.602007 0.0577 MDMin: 82 10:20:53 -904.600301 0.0573 MDMin: 83 10:20:53 -904.597382 0.0567 MDMin: 84 10:20:54 -904.593752 0.0558 MDMin: 85 10:20:54 -904.591562 0.0553 MDMin: 86 10:20:55 -904.590130 0.0550 MDMin: 87 10:20:55 -904.587112 0.0542 MDMin: 88 10:20:56 -904.582907 0.0532 MDMin: 89 10:20:56 -904.580542 0.0665 MDMin: 90 10:20:57 -904.579293 0.0708 MDMin: 91 10:20:57 -904.576431 0.0775 MDMin: 92 10:20:58 -904.572212 0.0812 MDMin: 93 10:20:58 -904.568981 0.0830 MDMin: 94 10:20:59 -904.567702 0.0834 MDMin: 95 10:20:59 -904.566247 0.0837 MDMin: 96 10:20:59 -904.563422 0.0837 MDMin: 97 10:21:00 -904.560275 0.0834 MDMin: 98 10:21:00 -904.558727 0.0832 MDMin: 99 10:21:00 -904.557747 0.0831 MDMin: 100 10:21:00 -904.555318 0.0821 MDMin: 101 10:21:01 -904.551596 0.0799 MDMin: 102 10:21:01 -904.549023 0.0787 MDMin: 103 10:21:02 -904.548112 0.0784 MDMin: 104 10:21:02 -904.546530 0.0814 MDMin: 105 10:21:03 -904.543883 0.2224 MDMin: 106 10:21:04 -904.542331 0.9277 MDMin: 107 10:21:04 -904.541222 2.3085 MDMin: 108 10:21:06 -904.540557 3.0110 MDMin: 109 10:21:06 -904.540905 1.2126 MDMin: 110 10:21:07 -904.540358 0.7373 MDMin: 111 10:21:08 -904.539110 0.8929 MDMin: 112 10:21:09 -904.538391 0.3920 MDMin: 113 10:21:10 -904.537522 0.2276 MDMin: 114 10:21:11 -904.536241 0.5091 MDMin: 115 10:21:11 -904.535016 1.1327 MDMin: 116 10:21:11 -904.533906 1.4346 MDMin: 117 10:21:12 -904.533303 0.7923 MDMin: 118 10:21:12 -904.532453 0.6204 MDMin: 119 10:21:13 -904.531597 0.5006 MDMin: 120 10:21:13 -904.530726 0.5764 MDMin: 121 10:21:13 -904.529737 0.8900 MDMin: 122 10:21:14 -904.528684 1.1242 MDMin: 123 10:21:14 -904.527931 0.8870 MDMin: 124 10:21:15 -904.527102 0.7982 MDMin: 125 10:21:15 -904.526276 0.6980 MDMin: 126 10:21:16 -904.525434 0.7248 MDMin: 127 10:21:17 -904.524559 0.8266 MDMin: 128 10:21:17 -904.523655 0.9168 MDMin: 129 10:21:17 -904.522837 0.8667 MDMin: 130 10:21:17 -904.522022 0.8267 MDMin: 131 10:21:18 -904.521206 0.8154 MDMin: 132 10:21:19 -904.520386 0.8335 MDMin: 133 10:21:19 -904.519550 0.8886 MDMin: 134 10:21:20 -904.518710 0.9155 MDMin: 135 10:21:21 -904.517916 0.8582 MDMin: 136 10:21:22 -904.517112 0.8497 MDMin: 137 10:21:22 -904.516308 0.8474 MDMin: 138 10:21:23 -904.515502 0.8642 MDMin: 139 10:21:23 -904.514687 0.8962 MDMin: 140 10:21:24 -904.513879 0.9012 MDMin: 141 10:21:24 -904.513092 0.8644 MDMin: 142 10:21:25 -904.512303 0.8614 MDMin: 143 10:21:25 -904.511510 0.8621 MDMin: 144 10:21:26 -904.510719 0.8749 MDMin: 145 10:21:26 -904.509922 0.8924 MDMin: 146 10:21:27 -904.509136 0.8900 MDMin: 147 10:21:28 -904.508357 0.8673 MDMin: 148 10:21:29 -904.507580 0.8678 MDMin: 149 10:21:30 -904.506797 0.8755 MDMin: 150 10:21:31 -904.506018 0.8845 MDMin: 151 10:21:31 -904.505240 0.8826 MDMin: 152 10:21:32 -904.504473 0.8751 MDMin: 153 10:21:33 -904.503704 0.8686 MDMin: 154 10:21:34 -904.502938 0.8736 MDMin: 155 10:21:34 -904.502163 0.8896 MDMin: 156 10:21:35 -904.501395 0.8940 MDMin: 157 10:21:36 -904.500637 0.8717 MDMin: 158 10:21:37 -904.499880 0.8702 MDMin: 159 10:21:38 -904.499118 0.8738 MDMin: 160 10:21:39 -904.498360 0.8820 MDMin: 161 10:21:40 -904.497599 0.8862 MDMin: 162 10:21:41 -904.496851 0.8780 MDMin: 163 10:21:42 -904.496100 0.8703 MDMin: 164 10:21:43 -904.495354 0.8737 MDMin: 165 10:21:44 -904.494599 0.8867 MDMin: 166 10:21:44 -904.493851 0.8913 MDMin: 167 10:21:45 -904.493109 0.8730 MDMin: 168 10:21:46 -904.492371 0.8710 MDMin: 169 10:21:46 -904.491627 0.8740 MDMin: 170 10:21:47 -904.490888 0.8817 MDMin: 171 10:21:48 -904.490145 0.8856 MDMin: 172 10:21:49 -904.489415 0.8770 MDMin: 173 10:21:49 -904.488682 0.8703 MDMin: 174 10:21:50 -904.487953 0.8729 MDMin: 175 10:21:51 -904.487216 0.8847 MDMin: 176 10:21:52 -904.486485 0.8893 MDMin: 177 10:21:53 -904.485760 0.8733 MDMin: 178 10:21:53 -904.485039 0.8701 MDMin: 179 10:21:54 -904.484313 0.8714 MDMin: 180 10:21:55 -904.483591 0.8792 MDMin: 181 10:21:56 -904.482865 0.8858 MDMin: 182 10:21:57 -904.482149 0.8784 MDMin: 183 10:21:58 -904.481433 0.8691 MDMin: 184 10:21:59 -904.480720 0.8700 MDMin: 185 10:22:00 -904.480002 0.8789 MDMin: 186 10:22:02 -904.479287 0.8850 MDMin: 187 10:22:03 -904.478576 0.8756 MDMin: 188 10:22:04 -904.477871 0.8693 MDMin: 189 10:22:05 -904.477164 0.8673 MDMin: 190 10:22:06 -904.476458 0.8736 MDMin: 191 10:22:06 -904.475747 0.8842 MDMin: 192 10:22:07 -904.475044 0.8820 MDMin: 193 10:22:08 -904.474345 0.8678 MDMin: 194 10:22:09 -904.473648 0.8659 MDMin: 195 10:22:10 -904.472947 0.8704 MDMin: 196 10:22:11 -904.472248 0.8785 MDMin: 197 10:22:12 -904.471549 0.8791 MDMin: 198 10:22:12 -904.470860 0.8685 MDMin: 199 10:22:13 -904.470168 0.8646 MDMin: 200 10:22:13 -904.469479 0.8670 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 904.385755 Iterations: 18 Function evaluations: 36 Formation Energy: 4.220363232598743 Migration Energy: 1.4905947959606465 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 10:22:15 -2153.413437 7.3729 MDMin: 1 10:22:17 -2155.712482 4.9440 MDMin: 2 10:22:18 -2156.851934 10.1382 MDMin: 3 10:22:19 -2156.730954 2.9266 MDMin: 4 10:22:21 -2157.254442 2.2085 MDMin: 5 10:22:22 -2157.480760 1.6998 MDMin: 6 10:22:23 -2157.478876 1.3597 MDMin: 7 10:22:23 -2157.504535 1.2392 MDMin: 8 10:22:25 -2157.500259 1.3271 MDMin: 9 10:22:25 -2157.495548 1.1228 MDMin: 10 10:22:27 -2157.490625 0.7860 MDMin: 11 10:22:27 -2157.486141 0.5773 MDMin: 12 10:22:28 -2157.481741 0.5488 MDMin: 13 10:22:29 -2157.477053 0.5373 MDMin: 14 10:22:30 -2157.471692 0.4453 MDMin: 15 10:22:30 -2157.466254 0.4268 MDMin: 16 10:22:31 -2157.461274 0.3468 MDMin: 17 10:22:32 -2157.456299 0.2643 MDMin: 18 10:22:33 -2157.451172 0.2441 MDMin: 19 10:22:34 -2157.446131 0.2023 MDMin: 20 10:22:35 -2157.441098 0.1779 MDMin: 21 10:22:36 -2157.436159 0.1698 MDMin: 22 10:22:37 -2157.431302 0.1619 MDMin: 23 10:22:38 -2157.426487 0.1542 MDMin: 24 10:22:39 -2157.421686 0.1465 MDMin: 25 10:22:40 -2157.416903 0.1389 MDMin: 26 10:22:40 -2157.412195 0.1316 MDMin: 27 10:22:41 -2157.407544 0.1245 MDMin: 28 10:22:41 -2157.402906 0.1200 MDMin: 29 10:22:42 -2157.398294 0.1192 MDMin: 30 10:22:43 -2157.393751 0.1182 MDMin: 31 10:22:44 -2157.389267 0.1173 MDMin: 32 10:22:45 -2157.384813 0.1163 MDMin: 33 10:22:46 -2157.380398 0.1152 MDMin: 34 10:22:46 -2157.376055 0.1141 MDMin: 35 10:22:47 -2157.371777 0.1131 MDMin: 36 10:22:48 -2157.367537 0.1119 MDMin: 37 10:22:48 -2157.363347 0.1108 MDMin: 38 10:22:49 -2157.359235 0.1096 MDMin: 39 10:22:50 -2157.355018 0.1090 MDMin: 40 10:22:51 -2157.350872 0.1255 MDMin: 41 10:22:51 -2157.341101 1.3284 MDMin: 42 10:22:52 -2157.351831 0.2850 MDMin: 43 10:22:53 -2157.349884 0.1955 MDMin: 44 10:22:55 -2157.342808 0.1026 MDMin: 45 10:22:56 -2157.331194 0.0947 MDMin: 46 10:22:57 -2157.321233 0.1770 MDMin: 47 10:22:58 -2157.318221 0.1051 MDMin: 48 10:22:58 -2157.314417 0.1088 MDMin: 49 10:22:59 -2157.308492 0.2815 MDMin: 50 10:23:00 -2157.304593 0.3565 MDMin: 51 10:23:00 -2157.302195 0.1479 MDMin: 52 10:23:01 -2157.298709 0.2964 MDMin: 53 10:23:02 -2157.295024 1.1749 MDMin: 54 10:23:03 -2157.292382 0.9910 MDMin: 55 10:23:03 -2157.290659 0.3476 MDMin: 56 10:23:04 -2157.276753 3.1682 MDMin: 57 10:23:04 -2157.289146 2.9637 MDMin: 58 10:23:05 -2157.287452 0.7557 MDMin: 59 10:23:05 -2157.282844 1.9557 MDMin: 60 10:23:05 -2157.280687 2.0884 MDMin: 61 10:23:06 -2157.278906 0.9141 MDMin: 62 10:23:07 -2157.277196 0.2316 MDMin: 63 10:23:07 -2157.272815 0.7975 MDMin: 64 10:23:08 -2157.270315 1.8321 MDMin: 65 10:23:08 -2157.268053 2.8672 MDMin: 66 10:23:09 -2157.266290 2.4103 MDMin: 67 10:23:09 -2157.264688 1.1864 MDMin: 68 10:23:10 -2157.263100 0.2649 MDMin: 69 10:23:10 -2157.256930 1.2324 MDMin: 70 10:23:11 -2157.268629 0.6251 MDMin: 71 10:23:12 -2157.267084 0.7489 MDMin: 72 10:23:12 -2157.264087 2.1157 MDMin: 73 10:23:12 -2157.261525 3.7719 MDMin: 74 10:23:13 -2157.259309 3.9258 MDMin: 75 10:23:14 -2157.257506 1.4992 MDMin: 76 10:23:15 -2157.255715 0.2105 MDMin: 77 10:23:15 -2157.251964 0.1923 MDMin: 78 10:23:16 -2157.244912 1.1015 MDMin: 79 10:23:16 -2157.242462 2.0509 MDMin: 80 10:23:17 -2157.240237 3.0513 MDMin: 81 10:23:17 -2157.238413 2.1140 MDMin: 82 10:23:18 -2157.236779 0.8389 MDMin: 83 10:23:19 -2157.235160 0.1719 MDMin: 84 10:23:19 -2157.231529 0.1988 MDMin: 85 10:23:20 -2157.228515 0.2589 MDMin: 86 10:23:20 -2157.224301 1.1806 MDMin: 87 10:23:21 -2157.221899 2.6531 MDMin: 88 10:23:22 -2157.220031 3.6406 MDMin: 89 10:23:22 -2157.218272 2.9780 MDMin: 90 10:23:23 -2157.216834 0.8232 MDMin: 91 10:23:23 -2157.215411 0.1904 MDMin: 92 10:23:24 -2157.196552 1.3517 MDMin: 93 10:23:25 -2157.220348 0.9743 MDMin: 94 10:23:25 -2157.219054 0.8065 MDMin: 95 10:23:26 -2157.217012 0.9880 MDMin: 96 10:23:26 -2157.215176 0.9183 MDMin: 97 10:23:27 -2157.213526 0.4788 MDMin: 98 10:23:27 -2157.211878 0.4846 MDMin: 99 10:23:27 -2157.209800 0.9733 MDMin: 100 10:23:28 -2157.207477 1.9728 MDMin: 101 10:23:28 -2157.205435 3.0728 MDMin: 102 10:23:29 -2157.203455 3.4378 MDMin: 103 10:23:29 -2157.201886 1.4193 MDMin: 104 10:23:30 -2157.200331 0.3270 MDMin: 105 10:23:30 -2157.198790 0.3076 MDMin: 106 10:23:30 -2157.195207 0.8618 MDMin: 107 10:23:30 -2157.193303 0.9752 MDMin: 108 10:23:31 -2157.191819 0.8052 MDMin: 109 10:23:32 -2157.190360 0.5358 MDMin: 110 10:23:32 -2157.188917 0.5884 MDMin: 111 10:23:33 -2157.187211 0.9726 MDMin: 112 10:23:33 -2157.185343 1.8530 MDMin: 113 10:23:34 -2157.183582 2.9125 MDMin: 114 10:23:35 -2157.181832 3.5058 MDMin: 115 10:23:35 -2157.180477 1.7815 MDMin: 116 10:23:35 -2157.179136 0.5877 MDMin: 117 10:23:36 -2157.177811 0.4445 MDMin: 118 10:23:36 -2157.175393 0.6416 MDMin: 119 10:23:36 -2157.174109 0.2341 MDMin: 120 10:23:37 -2157.171963 1.3227 MDMin: 121 10:23:38 -2157.183581 0.8388 MDMin: 122 10:23:39 -2157.182447 1.0482 MDMin: 123 10:23:39 -2157.180382 2.1541 MDMin: 124 10:23:40 -2157.178335 3.4926 MDMin: 125 10:23:40 -2157.176474 3.4988 MDMin: 126 10:23:41 -2157.174922 1.4189 MDMin: 127 10:23:42 -2157.173379 0.2030 MDMin: 128 10:23:43 -2157.170527 0.2877 MDMin: 129 10:23:43 -2157.165944 1.1232 MDMin: 130 10:23:43 -2157.164070 1.3336 MDMin: 131 10:23:43 -2157.162571 1.1704 MDMin: 132 10:23:43 -2157.161134 0.6087 MDMin: 133 10:23:43 -2157.159712 0.5866 MDMin: 134 10:23:44 -2157.158148 0.8361 MDMin: 135 10:23:45 -2157.156380 1.1357 MDMin: 136 10:23:45 -2157.154761 1.7429 MDMin: 137 10:23:46 -2157.153162 2.3312 MDMin: 138 10:23:46 -2157.151632 2.3363 MDMin: 139 10:23:47 -2157.150306 1.3349 MDMin: 140 10:23:47 -2157.148995 0.4128 MDMin: 141 10:23:48 -2157.147697 0.3180 MDMin: 142 10:23:48 -2157.145336 0.9177 MDMin: 143 10:23:49 -2157.143382 1.9938 MDMin: 144 10:23:49 -2157.141814 3.0603 MDMin: 145 10:23:50 -2157.140320 3.3122 MDMin: 146 10:23:50 -2157.139120 1.3592 MDMin: 147 10:23:50 -2157.137933 0.3089 MDMin: 148 10:23:51 -2157.136760 0.2125 MDMin: 149 10:23:51 -2157.128258 1.3986 MDMin: 150 10:23:52 -2157.145141 1.4938 MDMin: 151 10:23:52 -2157.144073 1.4524 MDMin: 152 10:23:52 -2157.142682 1.0247 MDMin: 153 10:23:52 -2157.141293 0.7209 MDMin: 154 10:23:53 -2157.139830 0.7445 MDMin: 155 10:23:54 -2157.138318 0.7744 MDMin: 156 10:23:54 -2157.136566 1.2154 MDMin: 157 10:23:55 -2157.134820 1.8121 MDMin: 158 10:23:56 -2157.133205 2.2624 MDMin: 159 10:23:56 -2157.131602 2.2534 MDMin: 160 10:23:57 -2157.130231 1.4454 MDMin: 161 10:23:57 -2157.128872 0.7449 MDMin: 162 10:23:57 -2157.127528 0.3757 MDMin: 163 10:23:58 -2157.126196 0.5193 MDMin: 164 10:23:58 -2157.124378 1.1723 MDMin: 165 10:23:58 -2157.122500 2.4804 MDMin: 166 10:23:59 -2157.120867 3.5688 MDMin: 167 10:23:59 -2157.119344 3.2446 MDMin: 168 10:23:59 -2157.118098 0.5140 MDMin: 169 10:24:00 -2157.116865 0.1716 MDMin: 170 10:24:00 -2157.113091 0.1963 MDMin: 171 10:24:00 -2157.109246 1.1303 MDMin: 172 10:24:01 -2157.107444 2.2856 MDMin: 173 10:24:01 -2157.106105 2.3016 MDMin: 174 10:24:02 -2157.105011 1.0507 MDMin: 175 10:24:03 -2157.103931 0.1985 MDMin: 176 10:24:03 -2157.102434 0.2167 MDMin: 177 10:24:03 -2157.091238 1.4240 MDMin: 178 10:24:04 -2157.111750 2.6741 MDMin: 179 10:24:04 -2157.110680 3.3323 MDMin: 180 10:24:04 -2157.109338 2.4703 MDMin: 181 10:24:05 -2157.108053 1.1796 MDMin: 182 10:24:05 -2157.106740 0.7935 MDMin: 183 10:24:06 -2157.104683 0.7785 MDMin: 184 10:24:07 -2157.103371 0.1819 MDMin: 185 10:24:07 -2157.099509 0.6454 MDMin: 186 10:24:08 -2157.097743 1.3544 MDMin: 187 10:24:08 -2157.095950 2.4218 MDMin: 188 10:24:08 -2157.094514 2.1763 MDMin: 189 10:24:08 -2157.093300 0.9463 MDMin: 190 10:24:09 -2157.092098 0.1393 MDMin: 191 10:24:09 -2157.090363 0.1324 MDMin: 192 10:24:09 -2157.086164 0.7117 MDMin: 193 10:24:10 -2157.084280 2.0798 MDMin: 194 10:24:10 -2157.082693 3.8138 MDMin: 195 10:24:10 -2157.081353 4.0522 MDMin: 196 10:24:11 -2157.080255 1.5874 MDMin: 197 10:24:11 -2157.079204 0.2622 MDMin: 198 10:24:12 -2157.076837 0.1274 MDMin: 199 10:24:12 -2157.070417 1.5906 MDMin: 200 10:24:12 -2157.085363 0.6104 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2157.838197 Iterations: 19 Function evaluations: 38 Formation Energy: 4.220346069102106 Migration Energy: 1.0085268137158891 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 10:24:13 -4219.118749 7.3734 MDMin: 1 10:24:13 -4221.414177 4.9472 MDMin: 2 10:24:14 -4222.559387 10.1782 MDMin: 3 10:24:14 -4222.442713 2.9303 MDMin: 4 10:24:15 -4222.990245 2.1830 MDMin: 5 10:24:16 -4223.187426 1.7152 MDMin: 6 10:24:17 -4223.186491 1.3649 MDMin: 7 10:24:17 -4223.212191 1.2061 MDMin: 8 10:24:18 -4223.207785 1.3177 MDMin: 9 10:24:18 -4223.203256 1.1368 MDMin: 10 10:24:19 -4223.198378 0.7903 MDMin: 11 10:24:19 -4223.193919 0.6003 MDMin: 12 10:24:20 -4223.189408 0.4709 MDMin: 13 10:24:20 -4223.184796 0.5110 MDMin: 14 10:24:21 -4223.179512 0.4210 MDMin: 15 10:24:21 -4223.174092 0.3765 MDMin: 16 10:24:22 -4223.169186 0.3274 MDMin: 17 10:24:23 -4223.164369 0.2585 MDMin: 18 10:24:23 -4223.159308 0.2288 MDMin: 19 10:24:23 -4223.154359 0.2027 MDMin: 20 10:24:23 -4223.149539 0.1792 MDMin: 21 10:24:23 -4223.144722 0.1774 MDMin: 22 10:24:24 -4223.139989 0.1631 MDMin: 23 10:24:24 -4223.135073 0.1578 MDMin: 24 10:24:25 -4223.130143 0.1466 MDMin: 25 10:24:25 -4223.125475 0.1390 MDMin: 26 10:24:26 -4223.120812 0.1314 MDMin: 27 10:24:26 -4223.116023 0.1239 MDMin: 28 10:24:26 -4223.111374 0.1205 MDMin: 29 10:24:27 -4223.106902 0.1197 MDMin: 30 10:24:27 -4223.102397 0.1187 MDMin: 31 10:24:28 -4223.097823 0.1177 MDMin: 32 10:24:28 -4223.093367 0.1167 MDMin: 33 10:24:29 -4223.089067 0.1157 MDMin: 34 10:24:29 -4223.084759 0.1146 MDMin: 35 10:24:30 -4223.080416 0.1135 MDMin: 36 10:24:30 -4223.076194 0.1124 MDMin: 37 10:24:31 -4223.072114 0.1125 MDMin: 38 10:24:31 -4223.067849 0.1106 MDMin: 39 10:24:32 -4223.063594 0.1247 MDMin: 40 10:24:33 -4223.059668 0.1089 MDMin: 41 10:24:33 -4223.055938 0.1079 MDMin: 42 10:24:34 -4223.050373 1.2696 MDMin: 43 10:24:34 -4223.057115 0.2907 MDMin: 44 10:24:35 -4223.055194 0.1991 MDMin: 45 10:24:35 -4223.048267 0.1024 MDMin: 46 10:24:36 -4223.036839 0.0976 MDMin: 47 10:24:37 -4223.026890 0.1999 MDMin: 48 10:24:37 -4223.024740 0.1622 MDMin: 49 10:24:37 -4223.020288 0.4427 MDMin: 50 10:24:38 -4223.017289 0.3972 MDMin: 51 10:24:38 -4223.015356 0.2179 MDMin: 52 10:24:39 -4223.008705 1.5419 MDMin: 53 10:24:39 -4223.005958 1.2758 MDMin: 54 10:24:40 -4223.004199 0.3714 MDMin: 55 10:24:40 -4222.996057 3.0448 MDMin: 56 10:24:41 -4222.993673 2.2958 MDMin: 57 10:24:42 -4222.990103 1.1799 MDMin: 58 10:24:42 -4222.999733 1.2152 MDMin: 59 10:24:42 -4222.998088 0.9351 MDMin: 60 10:24:43 -4222.995680 1.1890 MDMin: 61 10:24:43 -4222.993436 1.4219 MDMin: 62 10:24:44 -4222.991493 1.0835 MDMin: 63 10:24:44 -4222.989592 0.9410 MDMin: 64 10:24:45 -4222.987612 1.1582 MDMin: 65 10:24:45 -4222.985480 1.5688 MDMin: 66 10:24:45 -4222.983283 2.3008 MDMin: 67 10:24:45 -4222.981049 3.1310 MDMin: 68 10:24:45 -4222.979019 2.9180 MDMin: 69 10:24:45 -4222.977212 1.4566 MDMin: 70 10:24:46 -4222.975419 0.2517 MDMin: 71 10:24:46 -4222.973641 0.2230 MDMin: 72 10:24:46 -4222.968276 0.9155 MDMin: 73 10:24:46 -4222.965693 2.1876 MDMin: 74 10:24:47 -4222.963288 4.2220 MDMin: 75 10:24:47 -4222.961156 4.7524 MDMin: 76 10:24:47 -4222.959418 1.8391 MDMin: 77 10:24:47 -4222.957785 0.2412 MDMin: 78 10:24:47 -4222.953806 0.1559 MDMin: 79 10:24:47 -4222.946069 0.3277 MDMin: 80 10:24:47 -4222.943302 0.7997 MDMin: 81 10:24:47 -4222.940943 1.0765 MDMin: 82 10:24:48 -4222.936826 1.2798 MDMin: 83 10:24:48 -4222.947982 0.5152 MDMin: 84 10:24:48 -4222.946563 0.5571 MDMin: 85 10:24:48 -4222.943872 1.2430 MDMin: 86 10:24:48 -4222.941551 2.2680 MDMin: 87 10:24:48 -4222.939445 3.0773 MDMin: 88 10:24:48 -4222.937581 2.3912 MDMin: 89 10:24:49 -4222.935914 0.9760 MDMin: 90 10:24:49 -4222.934262 0.2599 MDMin: 91 10:24:49 -4222.930556 0.6021 MDMin: 92 10:24:49 -4222.928718 0.8612 MDMin: 93 10:24:49 -4222.926658 1.5146 MDMin: 94 10:24:49 -4222.924732 1.9098 MDMin: 95 10:24:49 -4222.923014 1.8720 MDMin: 96 10:24:50 -4222.921480 1.2072 MDMin: 97 10:24:50 -4222.919961 0.9011 MDMin: 98 10:24:50 -4222.918451 0.6599 MDMin: 99 10:24:50 -4222.916962 0.6095 MDMin: 100 10:24:50 -4222.915376 0.9112 MDMin: 101 10:24:51 -4222.913514 1.5975 MDMin: 102 10:24:51 -4222.911682 2.6164 MDMin: 103 10:24:51 -4222.909927 3.1650 MDMin: 104 10:24:51 -4222.908480 1.6414 MDMin: 105 10:24:51 -4222.907094 0.8801 MDMin: 106 10:24:51 -4222.904789 1.9858 MDMin: 107 10:24:51 -4222.903001 2.1671 MDMin: 108 10:24:52 -4222.901674 0.9862 MDMin: 109 10:24:52 -4222.898735 1.2955 MDMin: 110 10:24:52 -4222.910540 0.3306 MDMin: 111 10:24:52 -4222.909292 0.3628 MDMin: 112 10:24:52 -4222.905446 1.4917 MDMin: 113 10:24:52 -4222.903082 3.0533 MDMin: 114 10:24:53 -4222.901091 3.6550 MDMin: 115 10:24:53 -4222.899401 1.9029 MDMin: 116 10:24:53 -4222.897850 0.7997 MDMin: 117 10:24:53 -4222.896078 0.1915 MDMin: 118 10:24:53 -4222.891520 0.3907 MDMin: 119 10:24:53 -4222.889428 0.9696 MDMin: 120 10:24:53 -4222.887116 1.8861 MDMin: 121 10:24:53 -4222.885386 1.9404 MDMin: 122 10:24:53 -4222.883957 1.0748 MDMin: 123 10:24:53 -4222.882542 0.3057 MDMin: 124 10:24:54 -4222.881142 0.3649 MDMin: 125 10:24:54 -4222.879029 0.8853 MDMin: 126 10:24:54 -4222.876995 1.8129 MDMin: 127 10:24:54 -4222.875306 2.6682 MDMin: 128 10:24:54 -4222.873722 2.8203 MDMin: 129 10:24:55 -4222.872415 1.6088 MDMin: 130 10:24:55 -4222.871122 0.8008 MDMin: 131 10:24:55 -4222.869843 0.5461 MDMin: 132 10:24:55 -4222.867678 0.8914 MDMin: 133 10:24:55 -4222.866337 0.5012 MDMin: 134 10:24:55 -4222.865112 0.4410 MDMin: 135 10:24:56 -4222.863681 0.6445 MDMin: 136 10:24:56 -4222.861798 1.2766 MDMin: 137 10:24:56 -4222.872695 2.9998 MDMin: 138 10:24:56 -4222.871273 3.8504 MDMin: 139 10:24:56 -4222.869811 2.8056 MDMin: 140 10:24:56 -4222.868389 1.6573 MDMin: 141 10:24:56 -4222.866850 0.8821 MDMin: 142 10:24:57 -4222.865074 0.6346 MDMin: 143 10:24:57 -4222.863305 0.1792 MDMin: 144 10:24:57 -4222.859413 0.3602 MDMin: 145 10:24:57 -4222.857330 0.8281 MDMin: 146 10:24:57 -4222.855248 1.5653 MDMin: 147 10:24:58 -4222.853653 1.7439 MDMin: 148 10:24:58 -4222.852334 0.8974 MDMin: 149 10:24:58 -4222.851029 0.4285 MDMin: 150 10:24:59 -4222.849737 0.4272 MDMin: 151 10:24:59 -4222.848119 0.8899 MDMin: 152 10:24:59 -4222.846265 2.0398 MDMin: 153 10:25:00 -4222.844628 3.2793 MDMin: 154 10:25:00 -4222.843101 3.6634 MDMin: 155 10:25:00 -4222.841895 1.3308 MDMin: 156 10:25:01 -4222.840703 0.2174 MDMin: 157 10:25:01 -4222.837926 0.2734 MDMin: 158 10:25:01 -4222.834119 1.1442 MDMin: 159 10:25:01 -4222.828990 1.7059 MDMin: 160 10:25:01 -4222.842588 2.8194 MDMin: 161 10:25:02 -4222.841486 1.5478 MDMin: 162 10:25:02 -4222.840229 0.2526 MDMin: 163 10:25:03 -4222.838908 0.1479 MDMin: 164 10:25:03 -4222.834810 0.3745 MDMin: 165 10:25:04 -4222.833056 0.8365 MDMin: 166 10:25:04 -4222.830971 1.8294 MDMin: 167 10:25:04 -4222.829356 2.5465 MDMin: 168 10:25:05 -4222.827938 2.2780 MDMin: 169 10:25:05 -4222.826686 0.8939 MDMin: 170 10:25:05 -4222.825446 0.3651 MDMin: 171 10:25:06 -4222.824220 0.2293 MDMin: 172 10:25:06 -4222.820241 0.9619 MDMin: 173 10:25:06 -4222.818506 1.9115 MDMin: 174 10:25:07 -4222.817037 2.9275 MDMin: 175 10:25:07 -4222.815643 3.1186 MDMin: 176 10:25:07 -4222.814526 1.2942 MDMin: 177 10:25:08 -4222.813423 0.2858 MDMin: 178 10:25:09 -4222.812333 0.2123 MDMin: 179 10:25:09 -4222.809398 0.6332 MDMin: 180 10:25:10 -4222.807901 1.1808 MDMin: 181 10:25:11 -4222.800719 1.8192 MDMin: 182 10:25:11 -4222.817317 2.9023 MDMin: 183 10:25:11 -4222.816302 1.5776 MDMin: 184 10:25:12 -4222.815123 0.1732 MDMin: 185 10:25:12 -4222.813606 0.1927 MDMin: 186 10:25:13 -4222.809385 0.9255 MDMin: 187 10:25:13 -4222.807699 1.7283 MDMin: 188 10:25:13 -4222.806046 2.7886 MDMin: 189 10:25:13 -4222.804642 2.6674 MDMin: 190 10:25:13 -4222.803440 1.2614 MDMin: 191 10:25:14 -4222.802251 0.1584 MDMin: 192 10:25:14 -4222.800918 0.2010 MDMin: 193 10:25:14 -4222.797424 0.8901 MDMin: 194 10:25:15 -4222.795852 1.6202 MDMin: 195 10:25:15 -4222.794394 2.2415 MDMin: 196 10:25:15 -4222.793284 1.4081 MDMin: 197 10:25:15 -4222.792207 0.7367 MDMin: 198 10:25:15 -4222.791143 0.4654 MDMin: 199 10:25:16 -4222.790092 0.4729 MDMin: 200 10:25:16 -4222.788853 0.7001 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4222.373040 Iterations: 17 Function evaluations: 34 Formation Energy: 4.220341979411387 Migration Energy: 2.1815757875983763 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 1.4905947959606465, 4.220363232598743] [4, 1.0085268137158891, 4.220346069102106] [5, 2.1815757875983763, 4.220341979411387] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [1.4905947959606465, 1.0085268137158891] Fitting Results: (array([ 0.65674748, 22.51387766]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.0085268137158891, 2.1815757875983763] Fitting Results: (array([ 3.41231569, -153.84248838]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [1.4905947959606465, 1.0085268137158891, 2.1815757875983763] Fitting Results: (array([ 1.83811373, -13.7424298 ]), array([0.60969683]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [4.220363232598743, 4.220346069102106] Fitting Results: (array([4.22033354e+00, 8.01581681e-04]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.220346069102106, 4.220341979411387] Fitting Results: (array([4.22033769e+00, 5.36352881e-04]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [4.220363232598743, 4.220346069102106, 4.220341979411387] Fitting Results: (array([4.22033532e+00, 7.47054492e-04]), array([1.37902779e-12]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [3.4123156946226234, 1.5742019670652139] Vacancy Formation Energy: [4.2203376885883355, 2.3675000031531113e-06] 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" 3.4123156946226234 "source-unit" "eV" "source-std-uncert-value" 1.5742019670652139 } "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" [ "diamond" ] } "host-a" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "host-b" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "host-c" { "source-value" 5.5528369545936584 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } } { "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" 4.2203376885883355 "source-unit" "eV" "source-std-uncert-value" 2.3675000031531113e-06 } "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" [ "diamond" ] } "host-a" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "host-b" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "host-c" { "source-value" 5.5528369545936584 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" -33.86406372283478 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.5528369545936584 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ge" ] } } ]