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: Si ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_000 diamond [5.426835507154466] 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 12:27:56 -1013.540134 1.7106 MDMin: 1 12:27:56 -1013.652389 1.0595 MDMin: 2 12:27:57 -1013.748820 0.8939 MDMin: 3 12:27:57 -1013.786817 0.7930 MDMin: 4 12:27:57 -1013.806271 0.5781 MDMin: 5 12:27:58 -1013.818549 0.3872 MDMin: 6 12:27:58 -1013.828535 0.3208 MDMin: 7 12:27:58 -1013.836436 0.2946 MDMin: 8 12:27:58 -1013.842415 0.2895 MDMin: 9 12:27:58 -1013.847145 0.3806 MDMin: 10 12:27:59 -1013.850793 0.4415 MDMin: 11 12:27:59 -1013.853563 0.3750 MDMin: 12 12:28:00 -1013.855843 0.2797 MDMin: 13 12:28:00 -1013.858140 0.2346 MDMin: 14 12:28:01 -1013.860500 0.2561 MDMin: 15 12:28:01 -1013.862436 0.2236 MDMin: 16 12:28:02 -1013.863962 0.1642 MDMin: 17 12:28:02 -1013.865468 0.1321 MDMin: 18 12:28:03 -1013.867088 0.1501 MDMin: 19 12:28:04 -1013.868430 0.1409 MDMin: 20 12:28:05 -1013.869445 0.1056 MDMin: 21 12:28:06 -1013.870439 0.0840 MDMin: 22 12:28:07 -1013.871554 0.1013 MDMin: 23 12:28:08 -1013.872485 0.0978 MDMin: 24 12:28:08 -1013.873164 0.0781 MDMin: 25 12:28:09 -1013.873823 0.0574 MDMin: 26 12:28:10 -1013.874599 0.0760 MDMin: 27 12:28:10 -1013.875252 0.0722 MDMin: 28 12:28:10 -1013.875711 0.0606 MDMin: 29 12:28:10 -1013.876148 0.0421 MDMin: 30 12:28:11 -1013.876692 0.0580 MDMin: 31 12:28:11 -1013.877157 0.0587 MDMin: 32 12:28:11 -1013.877470 0.0484 MDMin: 33 12:28:11 -1013.877757 0.0316 MDMin: 34 12:28:12 -1013.878142 0.0441 MDMin: 35 12:28:12 -1013.878481 0.0489 MDMin: 36 12:28:13 -1013.878695 0.0399 MDMin: 37 12:28:13 -1013.878878 0.0232 MDMin: 38 12:28:14 -1013.879153 0.0326 MDMin: 39 12:28:15 -1013.879409 0.0415 MDMin: 40 12:28:15 -1013.879557 0.0343 MDMin: 41 12:28:16 -1013.879668 0.0159 MDMin: 42 12:28:17 -1013.879868 0.0225 MDMin: 43 12:28:17 -1013.880075 0.0358 MDMin: 44 12:28:18 -1013.880179 0.0317 MDMin: 45 12:28:18 -1013.880243 0.0123 MDMin: 46 12:28:19 -1013.880384 0.0142 MDMin: 47 12:28:20 -1013.880553 0.0283 MDMin: 48 12:28:20 -1013.880628 0.0305 MDMin: 49 12:28:21 -1013.880669 0.0096 MDMin: 50 12:28:22 -1013.880741 0.0107 MDMin: 51 12:28:22 -1013.880841 0.0193 MDMin: 52 12:28:23 -1013.880896 0.0240 MDMin: 53 12:28:23 -1013.880923 0.0083 MDMin: 54 12:28:24 -1013.880965 0.0086 MDMin: 55 12:28:25 -1013.881027 0.0145 MDMin: 56 12:28:25 -1013.881064 0.0189 MDMin: 57 12:28:26 -1013.881083 0.0080 MDMin: 58 12:28:27 -1013.881106 0.0067 MDMin: 59 12:28:27 -1013.881144 0.0101 MDMin: 60 12:28:28 -1013.881173 0.0157 MDMin: 61 12:28:29 -1013.881187 0.0089 MDMin: 62 12:28:29 -1013.881198 0.0093 MDMin: 63 12:28:30 -1013.881224 0.0166 MDMin: 64 12:28:30 -1013.881261 0.0342 MDMin: 65 12:28:31 -1013.881292 0.0546 MDMin: 66 12:28:32 -1013.881330 0.0772 MDMin: 67 12:28:32 -1013.881432 0.1208 MDMin: 68 12:28:33 -1013.881775 0.2089 MDMin: 69 12:28:34 -1013.882894 0.3618 MDMin: 70 12:28:35 -1013.886289 1.5994 MDMin: 71 12:28:35 -1013.894168 1.7597 MDMin: 72 12:28:36 -1013.906220 1.0565 MDMin: 73 12:28:36 -1013.933501 1.9014 MDMin: 74 12:28:36 -1013.976966 1.3282 MDMin: 75 12:28:37 -1014.037137 2.7354 MDMin: 76 12:28:37 -1014.120064 2.2570 MDMin: 77 12:28:37 -1014.211521 2.1388 MDMin: 78 12:28:37 -1014.280973 4.3135 MDMin: 79 12:28:37 -1012.157007 7.2602 MDMin: 80 12:28:37 -1014.394807 5.0620 MDMin: 81 12:28:37 -1013.270168 3.1965 MDMin: 82 12:28:37 -1012.098254 7.6854 MDMin: 83 12:28:38 -1013.033920 5.1052 MDMin: 84 12:28:38 -1013.251795 2.7294 MDMin: 85 12:28:38 -1010.944849 11.2720 MDMin: 86 12:28:39 -1012.273171 4.6255 MDMin: 87 12:28:40 -1014.558881 3.8295 MDMin: 88 12:28:40 -1005.761361 15.5173 MDMin: 89 12:28:41 -1009.571536 11.6863 MDMin: 90 12:28:41 -1011.422133 5.7462 MDMin: 91 12:28:42 -1011.851181 6.1704 MDMin: 92 12:28:42 -1011.479485 6.3584 MDMin: 93 12:28:43 -1011.594596 3.5468 MDMin: 94 12:28:43 -1011.695694 7.4404 MDMin: 95 12:28:44 -1013.030298 4.1258 MDMin: 96 12:28:44 -1011.773768 3.3406 MDMin: 97 12:28:45 -1012.382521 8.1159 MDMin: 98 12:28:46 -1011.801062 7.2756 MDMin: 99 12:28:47 -1013.081377 3.8139 MDMin: 100 12:28:47 -1012.021602 8.9570 MDMin: 101 12:28:48 -1011.667491 3.5860 MDMin: 102 12:28:48 -1012.762737 6.7334 MDMin: 103 12:28:49 -1013.418692 5.1437 MDMin: 104 12:28:49 -1014.327597 3.0148 MDMin: 105 12:28:50 -1005.993672 16.5473 MDMin: 106 12:28:51 -1009.691213 9.9296 MDMin: 107 12:28:52 -1011.953675 4.2073 MDMin: 108 12:28:52 -1004.431117 19.5747 MDMin: 109 12:28:53 -1008.885491 12.8997 MDMin: 110 12:28:53 -1013.131415 4.5051 MDMin: 111 12:28:53 -1011.367250 9.2499 MDMin: 112 12:28:53 -1007.716416 11.1945 MDMin: 113 12:28:53 -1013.435315 7.7635 MDMin: 114 12:28:53 -1012.187170 6.6899 MDMin: 115 12:28:53 -1011.655680 6.5967 MDMin: 116 12:28:53 -1009.572437 4.8207 MDMin: 117 12:28:54 -1011.786209 7.2240 MDMin: 118 12:28:54 -1009.976366 4.7386 MDMin: 119 12:28:54 -1010.164093 3.9984 MDMin: 120 12:28:54 -1011.545321 7.4179 MDMin: 121 12:28:54 -1012.256620 7.0369 MDMin: 122 12:28:54 -1012.488225 3.3533 MDMin: 123 12:28:54 -1009.607090 17.6992 MDMin: 124 12:28:54 -1012.391998 6.7916 MDMin: 125 12:28:54 -1012.860445 6.4779 MDMin: 126 12:28:54 -1011.993357 9.7932 MDMin: 127 12:28:54 -1016.654748 6.2200 MDMin: 128 12:28:54 -1012.399844 6.9955 MDMin: 129 12:28:54 -1011.981179 10.0311 MDMin: 130 12:28:55 -1016.662385 4.7145 MDMin: 131 12:28:55 -1012.849894 6.2452 MDMin: 132 12:28:55 -1012.771754 5.8770 MDMin: 133 12:28:55 -1013.351589 3.8961 MDMin: 134 12:28:55 -1013.164910 3.7727 MDMin: 135 12:28:55 -1013.175161 4.8284 MDMin: 136 12:28:55 -1013.175001 3.9839 MDMin: 137 12:28:55 -1013.360367 3.9128 MDMin: 138 12:28:55 -1013.160987 4.2531 MDMin: 139 12:28:55 -1013.423456 4.3937 MDMin: 140 12:28:56 -1013.214799 4.1290 MDMin: 141 12:28:56 -1017.193828 3.9337 MDMin: 142 12:28:56 -1012.955878 6.0986 MDMin: 143 12:28:57 -1017.134236 4.3025 MDMin: 144 12:28:58 -1017.455077 1.9874 MDMin: 145 12:28:58 -1012.050905 9.5301 MDMin: 146 12:28:59 -1016.463606 6.3473 MDMin: 147 12:28:59 -1017.511670 3.5713 MDMin: 148 12:29:00 -1002.997837 25.1787 MDMin: 149 12:29:00 -1003.120501 8.5712 MDMin: 150 12:29:01 -1004.805028 2.9452 MDMin: 151 12:29:01 -1008.363490 6.3343 MDMin: 152 12:29:02 -1013.528622 2.8420 MDMin: 153 12:29:02 -1012.704023 6.1146 MDMin: 154 12:29:02 -1016.849969 5.4828 MDMin: 155 12:29:03 -1016.915302 2.7624 MDMin: 156 12:29:03 -1016.943793 2.9659 MDMin: 157 12:29:04 -1012.569451 6.5887 MDMin: 158 12:29:04 -1016.056124 6.3823 MDMin: 159 12:29:05 -1016.950089 4.0994 MDMin: 160 12:29:05 -1010.095129 16.3825 MDMin: 161 12:29:06 -1015.624840 8.0138 MDMin: 162 12:29:06 -1016.945044 3.9917 MDMin: 163 12:29:07 -1003.370056 23.1091 MDMin: 164 12:29:07 -1008.907333 13.1154 MDMin: 165 12:29:08 -1015.675464 5.4514 MDMin: 166 12:29:09 -1011.300638 10.4071 MDMin: 167 12:29:09 -1013.235508 4.3485 MDMin: 168 12:29:10 -1013.406263 1.7806 MDMin: 169 12:29:10 -1005.502121 16.3334 MDMin: 170 12:29:11 -1009.872967 13.5029 MDMin: 171 12:29:12 -1014.294922 5.0577 MDMin: 172 12:29:13 -1006.140064 14.9131 MDMin: 173 12:29:14 -1015.563426 8.1783 MDMin: 174 12:29:14 -1012.478574 6.4618 MDMin: 175 12:29:15 -1005.685131 16.5036 MDMin: 176 12:29:15 -1015.615015 7.8674 MDMin: 177 12:29:16 -1013.101727 2.9978 MDMin: 178 12:29:16 -1012.571313 6.8956 MDMin: 179 12:29:17 -1011.834265 6.0886 MDMin: 180 12:29:18 -1011.600361 8.3585 MDMin: 181 12:29:18 -1016.614876 6.6516 MDMin: 182 12:29:19 -1012.934022 4.6328 MDMin: 183 12:29:19 -1011.528611 9.3086 MDMin: 184 12:29:20 -1013.435102 6.2712 MDMin: 185 12:29:21 -1017.353003 3.3795 MDMin: 186 12:29:21 -1011.439934 9.8162 MDMin: 187 12:29:22 -1016.265983 7.0003 MDMin: 188 12:29:23 -1012.578920 4.1291 MDMin: 189 12:29:24 -1006.886471 12.9614 MDMin: 190 12:29:25 -1012.408805 8.5003 MDMin: 191 12:29:25 -1012.944792 4.0436 MDMin: 192 12:29:26 -1002.086926 28.5046 MDMin: 193 12:29:27 -1004.061138 11.3602 MDMin: 194 12:29:28 -1008.238023 3.5737 MDMin: 195 12:29:29 -1009.125320 13.0107 MDMin: 196 12:29:29 -1011.758816 5.9981 MDMin: 197 12:29:30 -1012.237064 4.2393 MDMin: 198 12:29:31 -1009.521069 17.6156 MDMin: 199 12:29:31 -1011.929071 7.3233 MDMin: 200 12:29:32 -1016.519133 5.0372 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1017.243669 Iterations: 19 Function evaluations: 38 Formation Energy: -0.2981065571656245 Migration Energy: 2.2523624989902373 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:29:34 -2416.716332 1.7106 MDMin: 1 12:29:35 -2416.828581 1.0590 MDMin: 2 12:29:35 -2416.924916 0.8950 MDMin: 3 12:29:36 -2416.962867 0.7951 MDMin: 4 12:29:37 -2416.982306 0.5787 MDMin: 5 12:29:38 -2416.994620 0.3883 MDMin: 6 12:29:39 -2417.004662 0.3228 MDMin: 7 12:29:39 -2417.012615 0.2961 MDMin: 8 12:29:40 -2417.018626 0.2924 MDMin: 9 12:29:40 -2417.023367 0.3847 MDMin: 10 12:29:41 -2417.027006 0.4439 MDMin: 11 12:29:42 -2417.029761 0.3748 MDMin: 12 12:29:43 -2417.032027 0.2777 MDMin: 13 12:29:44 -2417.034322 0.2348 MDMin: 14 12:29:44 -2417.036672 0.2564 MDMin: 15 12:29:45 -2417.038588 0.2226 MDMin: 16 12:29:46 -2417.040096 0.1615 MDMin: 17 12:29:46 -2417.041594 0.1306 MDMin: 18 12:29:47 -2417.043210 0.1480 MDMin: 19 12:29:48 -2417.044547 0.1388 MDMin: 20 12:29:49 -2417.045563 0.1030 MDMin: 21 12:29:49 -2417.046566 0.0825 MDMin: 22 12:29:50 -2417.047700 0.0995 MDMin: 23 12:29:51 -2417.048654 0.0961 MDMin: 24 12:29:51 -2417.049359 0.0769 MDMin: 25 12:29:52 -2417.050049 0.0568 MDMin: 26 12:29:53 -2417.050868 0.0748 MDMin: 27 12:29:53 -2417.051572 0.0723 MDMin: 28 12:29:54 -2417.052078 0.0610 MDMin: 29 12:29:55 -2417.052563 0.0431 MDMin: 30 12:29:56 -2417.053170 0.0581 MDMin: 31 12:29:56 -2417.053707 0.0598 MDMin: 32 12:29:57 -2417.054082 0.0506 MDMin: 33 12:29:58 -2417.054427 0.0336 MDMin: 34 12:29:59 -2417.054887 0.0458 MDMin: 35 12:30:00 -2417.055310 0.0509 MDMin: 36 12:30:00 -2417.055594 0.0437 MDMin: 37 12:30:01 -2417.055841 0.0261 MDMin: 38 12:30:02 -2417.056195 0.0361 MDMin: 39 12:30:03 -2417.056540 0.0441 MDMin: 40 12:30:04 -2417.056760 0.0391 MDMin: 41 12:30:04 -2417.056935 0.0200 MDMin: 42 12:30:05 -2417.057214 0.0280 MDMin: 43 12:30:06 -2417.057506 0.0389 MDMin: 44 12:30:07 -2417.057680 0.0362 MDMin: 45 12:30:07 -2417.057801 0.0147 MDMin: 46 12:30:08 -2417.058025 0.0209 MDMin: 47 12:30:08 -2417.058284 0.0342 MDMin: 48 12:30:08 -2417.058423 0.0350 MDMin: 49 12:30:09 -2417.058507 0.0122 MDMin: 50 12:30:09 -2417.058689 0.0144 MDMin: 51 12:30:10 -2417.058926 0.0286 MDMin: 52 12:30:10 -2417.059043 0.0350 MDMin: 53 12:30:11 -2417.059106 0.0102 MDMin: 54 12:30:11 -2417.059224 0.0116 MDMin: 55 12:30:12 -2417.059393 0.0214 MDMin: 56 12:30:12 -2417.059491 0.0295 MDMin: 57 12:30:12 -2417.059542 0.0095 MDMin: 58 12:30:12 -2417.059618 0.0099 MDMin: 59 12:30:13 -2417.059738 0.0162 MDMin: 60 12:30:13 -2417.059824 0.0251 MDMin: 61 12:30:14 -2417.059873 0.0285 MDMin: 62 12:30:15 -2417.059929 0.0402 MDMin: 63 12:30:15 -2417.060047 0.0704 MDMin: 64 12:30:16 -2417.060236 0.1259 MDMin: 65 12:30:17 -2417.060539 0.2013 MDMin: 66 12:30:17 -2417.061163 0.3107 MDMin: 67 12:30:18 -2417.062825 0.4888 MDMin: 68 12:30:19 -2417.067641 1.6432 MDMin: 69 12:30:19 -2417.080451 1.7876 MDMin: 70 12:30:20 -2417.107729 1.7889 MDMin: 71 12:30:20 -2417.152211 1.8411 MDMin: 72 12:30:21 -2417.225007 1.3134 MDMin: 73 12:30:21 -2417.314082 2.3223 MDMin: 74 12:30:22 -2417.403771 2.0800 MDMin: 75 12:30:23 -2417.484763 1.5758 MDMin: 76 12:30:23 -2417.541326 0.9683 MDMin: 77 12:30:24 -2417.578954 4.7974 MDMin: 78 12:30:25 -2417.617282 3.2924 MDMin: 79 12:30:25 -2415.867340 5.3925 MDMin: 80 12:30:26 -2415.496535 6.6796 MDMin: 81 12:30:27 -2417.691862 4.1310 MDMin: 82 12:30:28 -2415.704660 5.4134 MDMin: 83 12:30:28 -2416.680035 3.3952 MDMin: 84 12:30:29 -2415.367405 6.6387 MDMin: 85 12:30:30 -2414.098249 5.0688 MDMin: 86 12:30:31 -2414.434134 3.1897 MDMin: 87 12:30:31 -2414.671526 10.1850 MDMin: 88 12:30:32 -2414.826301 4.7300 MDMin: 89 12:30:33 -2415.656407 3.2325 MDMin: 90 12:30:33 -2409.612454 13.6950 MDMin: 91 12:30:33 -2414.830862 6.7877 MDMin: 92 12:30:34 -2414.960819 4.9828 MDMin: 93 12:30:34 -2415.422547 5.6009 MDMin: 94 12:30:35 -2416.552224 4.0583 MDMin: 95 12:30:36 -2410.108164 15.3846 MDMin: 96 12:30:36 -2412.659899 12.3444 MDMin: 97 12:30:37 -2415.101125 5.5216 MDMin: 98 12:30:38 -2415.598222 7.8367 MDMin: 99 12:30:39 -2410.948873 7.8506 MDMin: 100 12:30:40 -2417.369737 4.7967 MDMin: 101 12:30:40 -2411.802680 10.1104 MDMin: 102 12:30:41 -2414.811455 9.8511 MDMin: 103 12:30:42 -2417.665620 4.1506 MDMin: 104 12:30:43 -2409.729760 12.3674 MDMin: 105 12:30:43 -2418.906720 7.0522 MDMin: 106 12:30:44 -2416.646003 4.3707 MDMin: 107 12:30:44 -2407.974863 21.9135 MDMin: 108 12:30:45 -2409.412496 9.7191 MDMin: 109 12:30:46 -2413.268880 6.8880 MDMin: 110 12:30:47 -2408.314113 20.7745 MDMin: 111 12:30:48 -2412.705833 11.2339 MDMin: 112 12:30:49 -2415.430073 6.0415 MDMin: 113 12:30:49 -2407.617965 18.8240 MDMin: 114 12:30:50 -2417.759906 10.5184 MDMin: 115 12:30:51 -2415.591848 7.5132 MDMin: 116 12:30:51 -2407.997613 17.4885 MDMin: 117 12:30:52 -2418.107683 9.5576 MDMin: 118 12:30:53 -2415.616985 4.9470 MDMin: 119 12:30:54 -2407.111163 22.0351 MDMin: 120 12:30:54 -2412.251433 10.1072 MDMin: 121 12:30:54 -2415.090239 8.8476 MDMin: 122 12:30:55 -2414.500520 10.4823 MDMin: 123 12:30:56 -2408.957679 11.8136 MDMin: 124 12:30:57 -2414.678069 9.8571 MDMin: 125 12:30:58 -2416.432074 5.2123 MDMin: 126 12:30:59 -2415.142727 7.7407 MDMin: 127 12:31:00 -2415.853249 6.1401 MDMin: 128 12:31:01 -2416.264226 3.3629 MDMin: 129 12:31:01 -2410.136512 12.0176 MDMin: 130 12:31:02 -2414.178233 10.8873 MDMin: 131 12:31:03 -2416.668903 3.8865 MDMin: 132 12:31:03 -2407.504907 20.6044 MDMin: 133 12:31:04 -2412.084110 13.0443 MDMin: 134 12:31:05 -2416.383358 6.6716 MDMin: 135 12:31:06 -2410.028602 12.2789 MDMin: 136 12:31:06 -2418.921538 7.3441 MDMin: 137 12:31:07 -2415.691634 4.7845 MDMin: 138 12:31:08 -2409.264913 14.2898 MDMin: 139 12:31:09 -2416.153704 7.9179 MDMin: 140 12:31:10 -2415.557685 5.9683 MDMin: 141 12:31:10 -2408.774045 15.5245 MDMin: 142 12:31:11 -2418.194215 8.7634 MDMin: 143 12:31:12 -2415.699722 5.1234 MDMin: 144 12:31:13 -2408.368210 16.7489 MDMin: 145 12:31:14 -2414.885269 9.4060 MDMin: 146 12:31:15 -2416.189966 5.6717 MDMin: 147 12:31:16 -2407.741081 17.2915 MDMin: 148 12:31:17 -2414.775209 9.9037 MDMin: 149 12:31:18 -2416.826989 5.0589 MDMin: 150 12:31:19 -2407.902144 16.8489 MDMin: 151 12:31:19 -2414.429000 10.5442 MDMin: 152 12:31:19 -2419.117553 5.5684 MDMin: 153 12:31:20 -2407.268828 18.4297 MDMin: 154 12:31:20 -2417.353317 8.9498 MDMin: 155 12:31:20 -2416.068040 3.8107 MDMin: 156 12:31:21 -2407.659025 18.2090 MDMin: 157 12:31:21 -2413.105863 10.4878 MDMin: 158 12:31:21 -2416.707070 4.4443 MDMin: 159 12:31:22 -2408.587635 14.8087 MDMin: 160 12:31:22 -2418.166206 8.1690 MDMin: 161 12:31:23 -2419.809599 4.1898 MDMin: 162 12:31:24 -2404.268586 28.5618 MDMin: 163 12:31:24 -2406.286900 5.2321 MDMin: 164 12:31:25 -2407.275811 1.8332 MDMin: 165 12:31:26 -2408.282851 1.8295 MDMin: 166 12:31:27 -2415.737928 3.1014 MDMin: 167 12:31:27 -2416.852814 3.8325 MDMin: 168 12:31:28 -2417.226731 3.6162 MDMin: 169 12:31:28 -2419.109889 3.5761 MDMin: 170 12:31:29 -2419.801734 2.3515 MDMin: 171 12:31:29 -2420.250637 3.7197 MDMin: 172 12:31:30 -2420.398366 1.7828 MDMin: 173 12:31:31 -2420.493091 1.2664 MDMin: 174 12:31:31 -2420.645757 1.6601 MDMin: 175 12:31:32 -2420.746527 2.5919 MDMin: 176 12:31:33 -2420.792954 1.2150 MDMin: 177 12:31:33 -2420.828005 0.6410 MDMin: 178 12:31:34 -2420.888133 1.1096 MDMin: 179 12:31:35 -2420.933358 1.9411 MDMin: 180 12:31:35 -2420.955640 1.2801 MDMin: 181 12:31:36 -2420.971551 0.6302 MDMin: 182 12:31:37 -2420.994054 0.7806 MDMin: 183 12:31:38 -2421.016806 1.3465 MDMin: 184 12:31:39 -2420.973355 1.3165 MDMin: 185 12:31:40 -2421.035499 1.4681 MDMin: 186 12:31:41 -2421.056408 1.3973 MDMin: 187 12:31:41 -2421.066361 1.1719 MDMin: 188 12:31:42 -2421.073521 0.9760 MDMin: 189 12:31:43 -2421.079263 1.0800 MDMin: 190 12:31:44 -2421.083357 1.1823 MDMin: 191 12:31:45 -2421.086254 1.3853 MDMin: 192 12:31:46 -2421.087916 1.1791 MDMin: 193 12:31:46 -2421.088868 0.8525 MDMin: 194 12:31:47 -2421.089528 1.0334 MDMin: 195 12:31:47 -2421.089756 1.2554 MDMin: 196 12:31:48 -2421.089444 1.6196 MDMin: 197 12:31:48 -2421.088940 1.1969 MDMin: 198 12:31:49 -2421.088367 0.4373 MDMin: 199 12:31:50 -2421.087122 0.6851 MDMin: 200 12:31:50 -2421.085223 1.4585 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2421.083549 Iterations: 18 Function evaluations: 36 Formation Energy: -0.2990674035486336 Migration Energy: 1.588261993153992 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:31:52 -4730.059139 1.7101 MDMin: 1 12:31:53 -4730.171345 1.0585 MDMin: 2 12:31:54 -4730.267663 0.8954 MDMin: 3 12:31:55 -4730.305603 0.7985 MDMin: 4 12:31:56 -4730.325033 0.5779 MDMin: 5 12:31:57 -4730.337348 0.3885 MDMin: 6 12:31:57 -4730.347407 0.3242 MDMin: 7 12:31:58 -4730.355352 0.2965 MDMin: 8 12:31:58 -4730.361353 0.2924 MDMin: 9 12:31:59 -4730.366099 0.3853 MDMin: 10 12:32:00 -4730.369742 0.4449 MDMin: 11 12:32:01 -4730.372496 0.3749 MDMin: 12 12:32:01 -4730.374760 0.2770 MDMin: 13 12:32:02 -4730.377057 0.2344 MDMin: 14 12:32:02 -4730.379410 0.2566 MDMin: 15 12:32:03 -4730.381322 0.2226 MDMin: 16 12:32:04 -4730.382825 0.1608 MDMin: 17 12:32:05 -4730.384319 0.1299 MDMin: 18 12:32:06 -4730.385932 0.1474 MDMin: 19 12:32:06 -4730.387261 0.1380 MDMin: 20 12:32:07 -4730.388268 0.1018 MDMin: 21 12:32:07 -4730.389261 0.0813 MDMin: 22 12:32:08 -4730.390387 0.0982 MDMin: 23 12:32:09 -4730.391331 0.0946 MDMin: 24 12:32:11 -4730.392026 0.0753 MDMin: 25 12:32:12 -4730.392705 0.0554 MDMin: 26 12:32:12 -4730.393515 0.0728 MDMin: 27 12:32:13 -4730.394210 0.0707 MDMin: 28 12:32:13 -4730.394708 0.0592 MDMin: 29 12:32:15 -4730.395185 0.0419 MDMin: 30 12:32:16 -4730.395785 0.0558 MDMin: 31 12:32:17 -4730.396317 0.0581 MDMin: 32 12:32:17 -4730.396687 0.0488 MDMin: 33 12:32:19 -4730.397027 0.0324 MDMin: 34 12:32:20 -4730.397484 0.0436 MDMin: 35 12:32:21 -4730.397909 0.0492 MDMin: 36 12:32:22 -4730.398193 0.0421 MDMin: 37 12:32:22 -4730.398439 0.0252 MDMin: 38 12:32:23 -4730.398795 0.0342 MDMin: 39 12:32:23 -4730.399148 0.0427 MDMin: 40 12:32:24 -4730.399374 0.0379 MDMin: 41 12:32:25 -4730.399551 0.0195 MDMin: 42 12:32:26 -4730.399836 0.0266 MDMin: 43 12:32:27 -4730.400141 0.0375 MDMin: 44 12:32:28 -4730.400325 0.0353 MDMin: 45 12:32:29 -4730.400454 0.0146 MDMin: 46 12:32:30 -4730.400687 0.0203 MDMin: 47 12:32:31 -4730.400960 0.0331 MDMin: 48 12:32:33 -4730.401114 0.0340 MDMin: 49 12:32:34 -4730.401208 0.0123 MDMin: 50 12:32:34 -4730.401401 0.0150 MDMin: 51 12:32:35 -4730.401650 0.0283 MDMin: 52 12:32:36 -4730.401783 0.0333 MDMin: 53 12:32:37 -4730.401855 0.0107 MDMin: 54 12:32:38 -4730.402002 0.0119 MDMin: 55 12:32:39 -4730.402206 0.0228 MDMin: 56 12:32:40 -4730.402321 0.0303 MDMin: 57 12:32:41 -4730.402382 0.0094 MDMin: 58 12:32:42 -4730.402484 0.0104 MDMin: 59 12:32:43 -4730.402638 0.0180 MDMin: 60 12:32:44 -4730.402740 0.0265 MDMin: 61 12:32:45 -4730.402799 0.0250 MDMin: 62 12:32:46 -4730.402874 0.0362 MDMin: 63 12:32:46 -4730.403015 0.0644 MDMin: 64 12:32:47 -4730.403194 0.1117 MDMin: 65 12:32:48 -4730.403420 0.1717 MDMin: 66 12:32:49 -4730.403841 0.2624 MDMin: 67 12:32:50 -4730.404938 0.4265 MDMin: 68 12:32:50 -4730.407911 1.6311 MDMin: 69 12:32:51 -4730.415009 1.7463 MDMin: 70 12:32:52 -4730.431745 1.8150 MDMin: 71 12:32:52 -4730.468586 1.3517 MDMin: 72 12:32:52 -4730.521981 1.8504 MDMin: 73 12:32:53 -4730.596125 2.6072 MDMin: 74 12:32:53 -4730.690164 2.2787 MDMin: 75 12:32:54 -4730.779888 1.9488 MDMin: 76 12:32:55 -4730.850877 3.0078 MDMin: 77 12:32:56 -4730.899984 4.7981 MDMin: 78 12:32:57 -4730.944291 4.7671 MDMin: 79 12:32:58 -4730.975297 4.3386 MDMin: 80 12:32:59 -4731.004293 4.2423 MDMin: 81 12:33:00 -4731.028888 1.2786 MDMin: 82 12:33:00 -4731.045317 0.5835 MDMin: 83 12:33:01 -4731.066112 2.5439 MDMin: 84 12:33:02 -4728.894424 6.1625 MDMin: 85 12:33:03 -4727.428451 4.9205 MDMin: 86 12:33:04 -4727.777303 3.7272 MDMin: 87 12:33:05 -4728.046593 11.6848 MDMin: 88 12:33:05 -4730.561424 5.1255 MDMin: 89 12:33:06 -4729.122968 6.1687 MDMin: 90 12:33:07 -4727.863492 12.4010 MDMin: 91 12:33:07 -4730.869549 5.2624 MDMin: 92 12:33:08 -4729.399924 3.9772 MDMin: 93 12:33:09 -4721.640852 21.5483 MDMin: 94 12:33:09 -4724.971998 10.6603 MDMin: 95 12:33:10 -4721.904189 5.7952 MDMin: 96 12:33:11 -4728.716795 8.1203 MDMin: 97 12:33:12 -4723.954907 7.1005 MDMin: 98 12:33:13 -4732.291615 4.0568 MDMin: 99 12:33:13 -4722.852791 15.9655 MDMin: 100 12:33:14 -4726.169550 9.5996 MDMin: 101 12:33:15 -4727.493910 5.2441 MDMin: 102 12:33:16 -4721.643070 19.6635 MDMin: 103 12:33:17 -4723.395102 11.6810 MDMin: 104 12:33:17 -4730.737888 5.0317 MDMin: 105 12:33:18 -4722.336679 17.3000 MDMin: 106 12:33:18 -4727.560918 11.7279 MDMin: 107 12:33:19 -4733.292041 4.8291 MDMin: 108 12:33:19 -4720.663735 22.8251 MDMin: 109 12:33:20 -4723.825559 11.0377 MDMin: 110 12:33:21 -4728.997948 7.1303 MDMin: 111 12:33:22 -4728.993360 7.0472 MDMin: 112 12:33:23 -4723.883839 9.8856 MDMin: 113 12:33:23 -4729.994379 3.1679 MDMin: 114 12:33:24 -4728.785094 8.6829 MDMin: 115 12:33:25 -4729.607956 6.5060 MDMin: 116 12:33:26 -4724.295699 9.1454 MDMin: 117 12:33:26 -4726.473374 13.7581 MDMin: 118 12:33:26 -4728.489956 4.9447 MDMin: 119 12:33:26 -4729.330060 6.3349 MDMin: 120 12:33:27 -4723.901798 10.2441 MDMin: 121 12:33:28 -4729.470919 7.0759 MDMin: 122 12:33:29 -4729.048116 4.0527 MDMin: 123 12:33:30 -4723.992835 10.8146 MDMin: 124 12:33:31 -4729.089504 5.9818 MDMin: 125 12:33:31 -4729.387294 4.4111 MDMin: 126 12:33:32 -4721.929650 17.3422 MDMin: 127 12:33:33 -4727.063962 11.7552 MDMin: 128 12:33:34 -4729.573881 4.8411 MDMin: 129 12:33:35 -4719.863114 23.1489 MDMin: 130 12:33:36 -4728.952518 4.5709 MDMin: 131 12:33:37 -4729.437307 3.3467 MDMin: 132 12:33:37 -4728.443065 9.7235 MDMin: 133 12:33:39 -4730.323651 7.6949 MDMin: 134 12:33:39 -4730.805348 4.2802 MDMin: 135 12:33:41 -4727.557017 13.2799 MDMin: 136 12:33:42 -4727.162589 10.0565 MDMin: 137 12:33:43 -4728.857925 5.8263 MDMin: 138 12:33:44 -4728.121548 8.3521 MDMin: 139 12:33:45 -4728.982886 5.2878 MDMin: 140 12:33:46 -4731.464668 4.5520 MDMin: 141 12:33:46 -4727.695623 11.5298 MDMin: 142 12:33:47 -4731.640697 7.5200 MDMin: 143 12:33:48 -4729.222828 3.7711 MDMin: 144 12:33:49 -4721.729950 16.7637 MDMin: 145 12:33:49 -4728.806357 9.6365 MDMin: 146 12:33:50 -4729.487805 5.2476 MDMin: 147 12:33:51 -4718.495641 26.7224 MDMin: 148 12:33:52 -4725.705469 5.0672 MDMin: 149 12:33:53 -4729.463777 4.7065 MDMin: 150 12:33:54 -4728.456538 7.5167 MDMin: 151 12:33:55 -4730.530254 4.9426 MDMin: 152 12:33:56 -4730.707390 2.4320 MDMin: 153 12:33:57 -4727.755213 9.9273 MDMin: 154 12:33:57 -4731.127508 6.7246 MDMin: 155 12:33:58 -4731.178409 2.3820 MDMin: 156 12:33:59 -4727.876154 10.4805 MDMin: 157 12:34:00 -4731.643355 5.6497 MDMin: 158 12:34:01 -4731.685965 1.9179 MDMin: 159 12:34:02 -4731.741410 1.8645 MDMin: 160 12:34:03 -4731.762178 1.0067 MDMin: 161 12:34:04 -4731.779407 0.7472 MDMin: 162 12:34:05 -4731.803069 1.1396 MDMin: 163 12:34:06 -4731.824136 1.7391 MDMin: 164 12:34:06 -4731.841221 1.8456 MDMin: 165 12:34:07 -4730.943288 4.9370 MDMin: 166 12:34:08 -4727.920990 5.2084 MDMin: 167 12:34:09 -4727.925922 3.7622 MDMin: 168 12:34:11 -4728.389315 2.8353 MDMin: 169 12:34:11 -4728.537686 2.1011 MDMin: 170 12:34:12 -4728.544416 2.5824 MDMin: 171 12:34:13 -4728.524998 2.5363 MDMin: 172 12:34:14 -4727.788904 3.4145 MDMin: 173 12:34:14 -4731.808379 2.9331 MDMin: 174 12:34:15 -4731.824492 1.8830 MDMin: 175 12:34:16 -4731.853486 1.0121 MDMin: 176 12:34:17 -4731.859309 0.6038 MDMin: 177 12:34:18 -4731.875976 0.4802 MDMin: 178 12:34:18 -4731.885067 0.4284 MDMin: 179 12:34:19 -4731.889439 0.3872 MDMin: 180 12:34:20 -4731.892426 0.4576 MDMin: 181 12:34:21 -4731.892633 0.4299 MDMin: 182 12:34:21 -4731.890588 0.6158 MDMin: 183 12:34:21 -4731.887412 0.3009 MDMin: 184 12:34:21 -4731.881715 0.5390 MDMin: 185 12:34:22 -4731.874134 0.4314 MDMin: 186 12:34:23 -4731.867342 0.4763 MDMin: 187 12:34:24 -4731.860590 0.4213 MDMin: 188 12:34:25 -4731.851856 0.5336 MDMin: 189 12:34:25 -4731.843281 0.6630 MDMin: 190 12:34:26 -4731.009000 4.9594 MDMin: 191 12:34:27 -4731.681642 2.6974 MDMin: 192 12:34:28 -4731.869578 0.7736 MDMin: 193 12:34:29 -4731.857328 2.1673 MDMin: 194 12:34:29 -4731.848475 1.5751 MDMin: 195 12:34:30 -4731.831046 2.1121 MDMin: 196 12:34:30 -4731.828470 0.7752 MDMin: 197 12:34:31 -4731.817060 0.8868 MDMin: 198 12:34:32 -4731.802891 1.1315 MDMin: 199 12:34:33 -4731.794164 0.7578 MDMin: 200 12:34:33 -4731.786527 0.3376 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4731.763597 Iterations: 20 Function evaluations: 40 Formation Energy: -0.2993819634812098 Migration Energy: 4.250795818742517 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 2.2523624989902373, -0.2981065571656245] [4, 1.588261993153992, -0.2990674035486336] [5, 4.250795818742517, -0.2993819634812098] [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: [2.2523624989902373, 1.588261993153992] Fitting Results: (array([ 1.10364811, 31.01528849]), 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: [1.588261993153992, 4.250795818742517] Fitting Results: (array([ 7.04427393, -349.18476401]), 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: [2.2523624989902373, 1.588261993153992, 4.250795818742517] Fitting Results: (array([ 3.65051115, -47.14832028]), array([2.83371392]), 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: [-0.2981065571656245, -0.2990674035486336] Fitting Results: (array([-0.29976856, 0.04487412]), 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: [-0.2990674035486336, -0.2993819634812098] Fitting Results: (array([-0.29971199, 0.04125376]), 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: [-0.2981065571656245, -0.2990674035486336, -0.2993819634812098] Fitting Results: (array([-0.29974431, 0.04412983]), array([2.56942231e-10]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [7.044273930835392, 3.3937627769253282] Vacancy Formation Energy: [-0.29971199357440437, 3.2316269826304644e-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" 7.044273930835392 "source-unit" "eV" "source-std-uncert-value" 3.3937627769253282 } "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" 5.426835507154466 "source-unit" "angstrom" } "host-b" { "source-value" 5.426835507154466 "source-unit" "angstrom" } "host-c" { "source-value" 5.426835507154466 "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" [ "Si" ] } } { "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" -0.29971199357440437 "source-unit" "eV" "source-std-uncert-value" 3.2316269826304644e-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" [ "diamond" ] } "host-a" { "source-value" 5.426835507154466 "source-unit" "angstrom" } "host-b" { "source-value" 5.426835507154466 "source-unit" "angstrom" } "host-c" { "source-value" 5.426835507154466 "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" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -37.92364373013066 "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" 5.426835507154466 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.426835507154466 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.426835507154466 "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" [ "Si" ] } } ]