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: Es LennardJones612_UniversalShifted__MO_959249795837_002 fcc [4.53837040067] 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 23:57:07 -1303.537471 14.4468 MDMin: 1 23:57:07 -1307.329852 5.9699 MDMin: 2 23:57:07 -1308.713415 3.0275 MDMin: 3 23:57:07 -1309.163519 0.6669 MDMin: 4 23:57:07 -1309.142954 1.6829 MDMin: 5 23:57:08 -1309.001012 2.4214 MDMin: 6 23:57:08 -1309.282098 1.0012 MDMin: 7 23:57:08 -1309.347082 0.2872 MDMin: 8 23:57:08 -1309.357695 0.5443 MDMin: 9 23:57:08 -1309.344050 1.7928 MDMin: 10 23:57:08 -1309.370150 1.4574 MDMin: 11 23:57:08 -1309.391279 1.2818 MDMin: 12 23:57:08 -1309.397585 0.7936 MDMin: 13 23:57:09 -1309.400951 0.6686 MDMin: 14 23:57:09 -1309.403905 0.7341 MDMin: 15 23:57:09 -1309.406530 0.7728 MDMin: 16 23:57:09 -1309.408749 0.6920 MDMin: 17 23:57:09 -1309.410580 0.5525 MDMin: 18 23:57:09 -1309.412097 0.3676 MDMin: 19 23:57:09 -1309.413443 0.2451 MDMin: 20 23:57:10 -1309.414827 0.2624 MDMin: 21 23:57:10 -1309.416177 0.3078 MDMin: 22 23:57:10 -1309.417283 0.3793 MDMin: 23 23:57:10 -1309.418141 0.2486 MDMin: 24 23:57:10 -1309.418824 0.1425 MDMin: 25 23:57:10 -1309.419484 0.1123 MDMin: 26 23:57:10 -1309.420237 0.1418 MDMin: 27 23:57:11 -1309.420870 0.2100 MDMin: 28 23:57:11 -1309.421325 0.1540 MDMin: 29 23:57:11 -1309.421661 0.0864 MDMin: 30 23:57:11 -1309.421977 0.0571 MDMin: 31 23:57:11 -1309.422382 0.0869 MDMin: 32 23:57:11 -1309.422711 0.1168 MDMin: 33 23:57:11 -1309.422930 0.1074 MDMin: 34 23:57:11 -1309.423086 0.0551 MDMin: 35 23:57:12 -1309.423225 0.0388 MDMin: 36 23:57:12 -1309.423420 0.0624 MDMin: 37 23:57:12 -1309.423581 0.1066 MDMin: 38 23:57:12 -1309.423683 0.1021 MDMin: 39 23:57:12 -1309.423754 0.0661 MDMin: 40 23:57:12 -1309.423817 0.0419 MDMin: 41 23:57:12 -1309.423887 0.0438 MDMin: 42 23:57:12 -1309.423957 0.0660 MDMin: 43 23:57:13 -1309.424008 0.0741 MDMin: 44 23:57:13 -1309.424042 0.0547 MDMin: 45 23:57:13 -1309.424070 0.0319 MDMin: 46 23:57:13 -1309.424099 0.0302 MDMin: 47 23:57:13 -1309.424130 0.0423 MDMin: 48 23:57:13 -1309.424152 0.0520 MDMin: 49 23:57:13 -1309.424167 0.0403 MDMin: 50 23:57:14 -1309.424178 0.0240 MDMin: 51 23:57:14 -1309.424189 0.0180 MDMin: 52 23:57:14 -1309.424202 0.0283 MDMin: 53 23:57:14 -1309.424211 0.0366 MDMin: 54 23:57:14 -1309.424216 0.0548 MDMin: 55 23:57:14 -1309.424220 0.0620 MDMin: 56 23:57:15 -1309.424224 0.0807 MDMin: 57 23:57:15 -1309.424227 0.1431 MDMin: 58 23:57:15 -1309.424230 0.2598 MDMin: 59 23:57:15 -1309.424232 0.4486 MDMin: 60 23:57:15 -1309.424234 0.7477 MDMin: 61 23:57:15 -1309.424235 1.2131 MDMin: 62 23:57:15 -1309.424237 1.8987 MDMin: 63 23:57:15 -1309.424238 2.7647 MDMin: 64 23:57:16 -1309.424240 3.7951 MDMin: 65 23:57:16 -1309.424241 4.7533 MDMin: 66 23:57:16 -1309.424243 5.9654 MDMin: 67 23:57:16 -1309.424244 7.1369 MDMin: 68 23:57:16 -1309.424246 7.1156 MDMin: 69 23:57:17 -1309.424248 5.5833 MDMin: 70 23:57:17 -1309.424250 5.3448 MDMin: 71 23:57:17 -1309.424251 4.7220 MDMin: 72 23:57:17 -1309.424253 3.7993 MDMin: 73 23:57:17 -1309.424255 3.1002 MDMin: 74 23:57:17 -1309.424257 2.6303 MDMin: 75 23:57:18 -1309.424259 2.2881 MDMin: 76 23:57:18 -1309.424261 2.0282 MDMin: 77 23:57:18 -1309.424263 1.8255 MDMin: 78 23:57:18 -1309.424264 1.6651 MDMin: 79 23:57:18 -1309.424266 1.5368 MDMin: 80 23:57:18 -1309.424268 1.4337 MDMin: 81 23:57:19 -1309.424269 1.3877 MDMin: 82 23:57:19 -1309.424270 1.3831 MDMin: 83 23:57:19 -1309.424271 1.3789 MDMin: 84 23:57:19 -1309.424273 1.3749 MDMin: 85 23:57:19 -1309.424274 1.3708 MDMin: 86 23:57:20 -1309.424275 1.3670 MDMin: 87 23:57:20 -1309.424275 1.3628 MDMin: 88 23:57:20 -1309.424276 1.3579 MDMin: 89 23:57:20 -1309.424277 1.3527 MDMin: 90 23:57:20 -1309.424277 1.3468 MDMin: 91 23:57:21 -1309.424278 1.3403 MDMin: 92 23:57:21 -1309.424278 1.3343 MDMin: 93 23:57:21 -1309.424278 1.3318 MDMin: 94 23:57:21 -1309.424279 1.3345 MDMin: 95 23:57:21 -1309.424279 1.3438 MDMin: 96 23:57:21 -1309.424279 1.3605 MDMin: 97 23:57:22 -1309.424279 1.3847 MDMin: 98 23:57:22 -1309.424279 1.4161 MDMin: 99 23:57:22 -1309.424279 1.4536 MDMin: 100 23:57:22 -1309.424279 1.4960 MDMin: 101 23:57:22 -1309.424279 1.5415 MDMin: 102 23:57:23 -1309.424278 1.5878 MDMin: 103 23:57:23 -1309.424278 1.6323 MDMin: 104 23:57:23 -1309.424278 1.6715 MDMin: 105 23:57:23 -1309.424277 1.7021 MDMin: 106 23:57:23 -1309.424277 1.7200 MDMin: 107 23:57:23 -1309.424276 1.7216 MDMin: 108 23:57:23 -1309.424276 1.7029 MDMin: 109 23:57:23 -1309.424275 1.6606 MDMin: 110 23:57:24 -1309.424275 1.6045 MDMin: 111 23:57:24 -1309.424274 1.5494 MDMin: 112 23:57:24 -1309.424274 1.4955 MDMin: 113 23:57:24 -1309.424273 1.4429 MDMin: 114 23:57:24 -1309.424272 1.3914 MDMin: 115 23:57:24 -1309.424272 1.3413 MDMin: 116 23:57:24 -1309.424271 1.2924 MDMin: 117 23:57:25 -1309.424271 1.2448 MDMin: 118 23:57:25 -1309.424270 1.1986 MDMin: 119 23:57:25 -1309.424269 1.1539 MDMin: 120 23:57:25 -1309.424269 1.1104 MDMin: 121 23:57:25 -1309.424268 1.0682 MDMin: 122 23:57:26 -1309.424268 1.0273 MDMin: 123 23:57:26 -1309.424268 0.9877 MDMin: 124 23:57:26 -1309.424267 0.9494 MDMin: 125 23:57:26 -1309.424267 0.9123 MDMin: 126 23:57:26 -1309.424266 0.8876 MDMin: 127 23:57:26 -1309.424266 0.8658 MDMin: 128 23:57:27 -1309.424266 0.8441 MDMin: 129 23:57:27 -1309.424265 0.8227 MDMin: 130 23:57:27 -1309.424265 0.8016 MDMin: 131 23:57:27 -1309.424265 0.7807 MDMin: 132 23:57:27 -1309.424264 0.7602 MDMin: 133 23:57:27 -1309.424264 0.7400 MDMin: 134 23:57:28 -1309.424264 0.7201 MDMin: 135 23:57:28 -1309.424264 0.7006 MDMin: 136 23:57:28 -1309.424264 0.6814 MDMin: 137 23:57:28 -1309.424264 0.6626 MDMin: 138 23:57:28 -1309.424263 0.6441 MDMin: 139 23:57:28 -1309.424263 0.6260 MDMin: 140 23:57:29 -1309.424263 0.6083 MDMin: 141 23:57:29 -1309.424263 0.5910 MDMin: 142 23:57:29 -1309.424263 0.5741 MDMin: 143 23:57:29 -1309.424263 0.5575 MDMin: 144 23:57:29 -1309.424263 0.5413 MDMin: 145 23:57:29 -1309.424263 0.5255 MDMin: 146 23:57:30 -1309.424263 0.5101 MDMin: 147 23:57:30 -1309.424263 0.4950 MDMin: 148 23:57:30 -1309.424263 0.4803 MDMin: 149 23:57:30 -1309.424263 0.4660 MDMin: 150 23:57:30 -1309.424263 0.4520 MDMin: 151 23:57:31 -1309.424263 0.4384 MDMin: 152 23:57:31 -1309.424263 0.4252 MDMin: 153 23:57:31 -1309.424263 0.4123 MDMin: 154 23:57:31 -1309.424263 0.3998 MDMin: 155 23:57:31 -1309.424264 0.3875 MDMin: 156 23:57:31 -1309.424264 0.3757 MDMin: 157 23:57:32 -1309.424264 0.3641 MDMin: 158 23:57:32 -1309.424264 0.3529 MDMin: 159 23:57:32 -1309.424264 0.3420 MDMin: 160 23:57:32 -1309.424264 0.3313 MDMin: 161 23:57:32 -1309.424264 0.3210 MDMin: 162 23:57:33 -1309.424265 0.3110 MDMin: 163 23:57:33 -1309.424265 0.3013 MDMin: 164 23:57:33 -1309.424265 0.2918 MDMin: 165 23:57:33 -1309.424265 0.2827 MDMin: 166 23:57:33 -1309.424265 0.2738 MDMin: 167 23:57:33 -1309.424265 0.2651 MDMin: 168 23:57:34 -1309.424266 0.2567 MDMin: 169 23:57:34 -1309.424266 0.2486 MDMin: 170 23:57:34 -1309.424266 0.2407 MDMin: 171 23:57:34 -1309.424266 0.2330 MDMin: 172 23:57:34 -1309.424267 0.2256 MDMin: 173 23:57:35 -1309.424267 0.2184 MDMin: 174 23:57:35 -1309.424267 0.2114 MDMin: 175 23:57:35 -1309.424267 0.2046 MDMin: 176 23:57:35 -1309.424268 0.1981 MDMin: 177 23:57:35 -1309.424268 0.1917 MDMin: 178 23:57:35 -1309.424268 0.1855 MDMin: 179 23:57:36 -1309.424268 0.1796 MDMin: 180 23:57:36 -1309.424269 0.1738 MDMin: 181 23:57:36 -1309.424269 0.1682 MDMin: 182 23:57:36 -1309.424269 0.1627 MDMin: 183 23:57:36 -1309.424270 0.1574 MDMin: 184 23:57:37 -1309.424270 0.1523 MDMin: 185 23:57:37 -1309.424270 0.1474 MDMin: 186 23:57:37 -1309.424271 0.1426 MDMin: 187 23:57:37 -1309.424271 0.1380 MDMin: 188 23:57:37 -1309.424271 0.1335 MDMin: 189 23:57:37 -1309.424272 0.1291 MDMin: 190 23:57:38 -1309.424272 0.1249 MDMin: 191 23:57:38 -1309.424272 0.1208 MDMin: 192 23:57:38 -1309.424273 0.1169 MDMin: 193 23:57:38 -1309.424273 0.1130 MDMin: 194 23:57:38 -1309.424273 0.1093 MDMin: 195 23:57:38 -1309.424274 0.1058 MDMin: 196 23:57:38 -1309.424274 0.1023 MDMin: 197 23:57:39 -1309.424274 0.0989 MDMin: 198 23:57:39 -1309.424275 0.0957 MDMin: 199 23:57:39 -1309.424275 0.0925 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1309.424073 Iterations: 16 Function evaluations: 32 Formation Energy: 5.10140017986 Migration Energy: 3.87068955833 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:57:41 -2565.058703 14.4516 MDMin: 1 23:57:42 -2568.849807 5.9777 MDMin: 2 23:57:42 -2570.234756 3.0330 MDMin: 3 23:57:42 -2570.685891 0.6698 MDMin: 4 23:57:42 -2570.666034 1.6817 MDMin: 5 23:57:43 -2570.519890 2.4365 MDMin: 6 23:57:43 -2570.804517 1.0085 MDMin: 7 23:57:43 -2570.870231 0.2886 MDMin: 8 23:57:43 -2570.880408 0.5391 MDMin: 9 23:57:43 -2570.867536 1.7506 MDMin: 10 23:57:44 -2570.892976 1.4571 MDMin: 11 23:57:44 -2570.913740 1.2996 MDMin: 12 23:57:44 -2570.920240 0.8259 MDMin: 13 23:57:44 -2570.923875 0.6945 MDMin: 14 23:57:44 -2570.927118 0.7833 MDMin: 15 23:57:45 -2570.930059 0.8201 MDMin: 16 23:57:45 -2570.932615 0.7254 MDMin: 17 23:57:45 -2570.934793 0.5814 MDMin: 18 23:57:45 -2570.936665 0.3989 MDMin: 19 23:57:46 -2570.938394 0.2786 MDMin: 20 23:57:46 -2570.940195 0.3168 MDMin: 21 23:57:46 -2570.941964 0.3463 MDMin: 22 23:57:46 -2570.943475 0.4110 MDMin: 23 23:57:46 -2570.944714 0.2720 MDMin: 24 23:57:47 -2570.945770 0.1707 MDMin: 25 23:57:47 -2570.946846 0.1578 MDMin: 26 23:57:47 -2570.948010 0.1942 MDMin: 27 23:57:47 -2570.949018 0.2477 MDMin: 28 23:57:48 -2570.949807 0.1775 MDMin: 29 23:57:48 -2570.950456 0.1178 MDMin: 30 23:57:48 -2570.951130 0.1012 MDMin: 31 23:57:48 -2570.951877 0.1398 MDMin: 32 23:57:48 -2570.952498 0.1526 MDMin: 33 23:57:49 -2570.952969 0.1373 MDMin: 34 23:57:49 -2570.953354 0.1053 MDMin: 35 23:57:49 -2570.953761 0.1051 MDMin: 36 23:57:49 -2570.954201 0.1420 MDMin: 37 23:57:49 -2570.954565 0.1905 MDMin: 38 23:57:50 -2570.954845 0.1524 MDMin: 39 23:57:50 -2570.955071 0.1069 MDMin: 40 23:57:50 -2570.955299 0.0803 MDMin: 41 23:57:50 -2570.955572 0.1131 MDMin: 42 23:57:51 -2570.955811 0.1420 MDMin: 43 23:57:51 -2570.955991 0.1315 MDMin: 44 23:57:51 -2570.956130 0.0793 MDMin: 45 23:57:51 -2570.956263 0.0518 MDMin: 46 23:57:52 -2570.956442 0.0773 MDMin: 47 23:57:52 -2570.956602 0.1125 MDMin: 48 23:57:52 -2570.956715 0.1088 MDMin: 49 23:57:52 -2570.956799 0.0593 MDMin: 50 23:57:53 -2570.956877 0.0470 MDMin: 51 23:57:53 -2570.956993 0.1165 MDMin: 52 23:57:53 -2570.957094 0.2882 MDMin: 53 23:57:53 -2570.957167 0.5226 MDMin: 54 23:57:54 -2570.957229 0.8365 MDMin: 55 23:57:54 -2570.957285 1.3080 MDMin: 56 23:57:54 -2570.957337 2.0189 MDMin: 57 23:57:54 -2570.957385 3.0489 MDMin: 58 23:57:55 -2570.957430 4.1861 MDMin: 59 23:57:55 -2570.957472 5.2003 MDMin: 60 23:57:55 -2570.957511 6.6473 MDMin: 61 23:57:55 -2570.957546 7.3125 MDMin: 62 23:57:56 -2570.924175 6.5224 MDMin: 63 23:57:56 -2570.840994 5.7339 MDMin: 64 23:57:56 -2570.946285 4.5520 MDMin: 65 23:57:56 -2570.957638 3.9592 MDMin: 66 23:57:57 -2570.957657 3.2929 MDMin: 67 23:57:57 -2570.957675 2.9036 MDMin: 68 23:57:57 -2570.957692 2.6251 MDMin: 69 23:57:57 -2570.957708 2.4004 MDMin: 70 23:57:57 -2570.957723 2.2111 MDMin: 71 23:57:58 -2570.957738 2.0447 MDMin: 72 23:57:58 -2570.957752 1.8970 MDMin: 73 23:57:58 -2570.957766 1.7633 MDMin: 74 23:57:58 -2570.957779 1.6422 MDMin: 75 23:57:59 -2570.957791 1.5320 MDMin: 76 23:57:59 -2570.957803 1.4317 MDMin: 77 23:57:59 -2570.957815 1.3401 MDMin: 78 23:58:00 -2570.957827 1.2564 MDMin: 79 23:58:00 -2570.957838 1.1800 MDMin: 80 23:58:00 -2570.957850 1.1104 MDMin: 81 23:58:00 -2570.957861 1.0470 MDMin: 82 23:58:01 -2570.957872 0.9894 MDMin: 83 23:58:01 -2570.957883 0.9371 MDMin: 84 23:58:01 -2570.957893 0.8898 MDMin: 85 23:58:01 -2570.957904 0.8471 MDMin: 86 23:58:02 -2570.957915 0.8086 MDMin: 87 23:58:02 -2570.957926 0.7908 MDMin: 88 23:58:02 -2570.957936 0.7759 MDMin: 89 23:58:02 -2570.957947 0.7626 MDMin: 90 23:58:03 -2570.957958 0.7508 MDMin: 91 23:58:03 -2570.957969 0.7404 MDMin: 92 23:58:03 -2570.957979 0.7312 MDMin: 93 23:58:03 -2570.957990 0.7231 MDMin: 94 23:58:04 -2570.958001 0.7159 MDMin: 95 23:58:04 -2570.958012 0.7097 MDMin: 96 23:58:04 -2570.958023 0.7043 MDMin: 97 23:58:04 -2570.958035 0.6996 MDMin: 98 23:58:05 -2570.958046 0.6958 MDMin: 99 23:58:05 -2570.958057 0.6947 MDMin: 100 23:58:05 -2570.958069 0.6980 MDMin: 101 23:58:05 -2570.958081 0.7071 MDMin: 102 23:58:06 -2570.958092 0.7234 MDMin: 103 23:58:06 -2570.958104 0.7480 MDMin: 104 23:58:06 -2570.958116 0.7819 MDMin: 105 23:58:06 -2570.958129 0.8263 MDMin: 106 23:58:06 -2570.958141 0.8819 MDMin: 107 23:58:07 -2570.958154 0.9497 MDMin: 108 23:58:07 -2570.958167 1.0303 MDMin: 109 23:58:07 -2570.958179 1.1241 MDMin: 110 23:58:07 -2570.958192 1.2311 MDMin: 111 23:58:08 -2570.958205 1.3496 MDMin: 112 23:58:08 -2570.958219 1.4782 MDMin: 113 23:58:08 -2570.958232 1.6142 MDMin: 114 23:58:08 -2570.958245 1.7526 MDMin: 115 23:58:09 -2570.958258 1.8871 MDMin: 116 23:58:09 -2570.958271 2.0100 MDMin: 117 23:58:09 -2570.958284 2.1582 MDMin: 118 23:58:09 -2570.958296 2.2846 MDMin: 119 23:58:10 -2570.958309 2.3942 MDMin: 120 23:58:10 -2570.958322 2.4859 MDMin: 121 23:58:10 -2570.958334 2.5179 MDMin: 122 23:58:10 -2570.958347 2.4748 MDMin: 123 23:58:11 -2570.958360 2.3455 MDMin: 124 23:58:11 -2570.958373 2.1899 MDMin: 125 23:58:11 -2570.958385 2.0460 MDMin: 126 23:58:11 -2570.958398 1.9224 MDMin: 127 23:58:11 -2570.958410 1.8540 MDMin: 128 23:58:12 -2570.958422 1.7899 MDMin: 129 23:58:12 -2570.958433 1.7292 MDMin: 130 23:58:12 -2570.958445 1.6712 MDMin: 131 23:58:12 -2570.958456 1.6155 MDMin: 132 23:58:13 -2570.958467 1.5618 MDMin: 133 23:58:13 -2570.958477 1.5099 MDMin: 134 23:58:13 -2570.958488 1.4596 MDMin: 135 23:58:13 -2570.958498 1.4108 MDMin: 136 23:58:14 -2570.958508 1.3633 MDMin: 137 23:58:14 -2570.958517 1.3172 MDMin: 138 23:58:14 -2570.958526 1.2725 MDMin: 139 23:58:14 -2570.958535 1.2290 MDMin: 140 23:58:15 -2570.958544 1.1867 MDMin: 141 23:58:15 -2570.958553 1.1457 MDMin: 142 23:58:15 -2570.958561 1.1058 MDMin: 143 23:58:15 -2570.958569 1.0672 MDMin: 144 23:58:16 -2570.958577 1.0297 MDMin: 145 23:58:16 -2570.958585 0.9934 MDMin: 146 23:58:16 -2570.958593 0.9582 MDMin: 147 23:58:16 -2570.958600 0.9241 MDMin: 148 23:58:16 -2570.958608 0.8911 MDMin: 149 23:58:17 -2570.958615 0.8591 MDMin: 150 23:58:17 -2570.958622 0.8282 MDMin: 151 23:58:17 -2570.958629 0.7984 MDMin: 152 23:58:17 -2570.958636 0.7695 MDMin: 153 23:58:18 -2570.958643 0.7416 MDMin: 154 23:58:18 -2570.958649 0.7147 MDMin: 155 23:58:18 -2570.958656 0.6887 MDMin: 156 23:58:18 -2570.958662 0.6636 MDMin: 157 23:58:19 -2570.958668 0.6394 MDMin: 158 23:58:19 -2570.958674 0.6161 MDMin: 159 23:58:19 -2570.958681 0.5935 MDMin: 160 23:58:19 -2570.958687 0.5718 MDMin: 161 23:58:20 -2570.958692 0.5509 MDMin: 162 23:58:20 -2570.958698 0.5307 MDMin: 163 23:58:20 -2570.958704 0.5112 MDMin: 164 23:58:20 -2570.958710 0.4925 MDMin: 165 23:58:21 -2570.958715 0.4744 MDMin: 166 23:58:21 -2570.958721 0.4570 MDMin: 167 23:58:21 -2570.958727 0.4402 MDMin: 168 23:58:21 -2570.958732 0.4240 MDMin: 169 23:58:22 -2570.958737 0.4085 MDMin: 170 23:58:22 -2570.958743 0.3935 MDMin: 171 23:58:22 -2570.958748 0.3790 MDMin: 172 23:58:22 -2570.958753 0.3651 MDMin: 173 23:58:23 -2570.958758 0.3517 MDMin: 174 23:58:23 -2570.958763 0.3388 MDMin: 175 23:58:23 -2570.958768 0.3264 MDMin: 176 23:58:23 -2570.958773 0.3144 MDMin: 177 23:58:24 -2570.958778 0.3029 MDMin: 178 23:58:24 -2570.958783 0.2918 MDMin: 179 23:58:24 -2570.958788 0.2811 MDMin: 180 23:58:25 -2570.958793 0.2708 MDMin: 181 23:58:25 -2570.958798 0.2609 MDMin: 182 23:58:25 -2570.958803 0.2513 MDMin: 183 23:58:25 -2570.958807 0.2421 MDMin: 184 23:58:26 -2570.958812 0.2332 MDMin: 185 23:58:26 -2570.958817 0.2247 MDMin: 186 23:58:26 -2570.958821 0.2165 MDMin: 187 23:58:26 -2570.958826 0.2086 MDMin: 188 23:58:27 -2570.958830 0.2009 MDMin: 189 23:58:27 -2570.958835 0.1936 MDMin: 190 23:58:27 -2570.958839 0.1865 MDMin: 191 23:58:27 -2570.958844 0.1796 MDMin: 192 23:58:28 -2570.958848 0.1730 MDMin: 193 23:58:28 -2570.958852 0.1667 MDMin: 194 23:58:28 -2570.958857 0.1606 MDMin: 195 23:58:28 -2570.958861 0.1547 MDMin: 196 23:58:28 -2570.958865 0.1490 MDMin: 197 23:58:29 -2570.958870 0.1435 MDMin: 198 23:58:29 -2570.958874 0.1383 MDMin: 199 23:58:29 -2570.958878 0.1334 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2570.956511 Iterations: 17 Function evaluations: 34 Formation Energy: 5.10116398682 Migration Energy: 3.86265941872 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:58:34 -4447.003134 14.4541 MDMin: 1 23:58:34 -4450.793801 5.9814 MDMin: 2 23:58:34 -4452.179496 3.0355 MDMin: 3 23:58:35 -4452.631279 0.6709 MDMin: 4 23:58:35 -4452.611110 1.6827 MDMin: 5 23:58:36 -4452.465842 2.4333 MDMin: 6 23:58:36 -4452.749707 1.0102 MDMin: 7 23:58:36 -4452.815911 0.2892 MDMin: 8 23:58:37 -4452.826099 0.5408 MDMin: 9 23:58:37 -4452.812970 1.7562 MDMin: 10 23:58:38 -4452.838649 1.4530 MDMin: 11 23:58:38 -4452.859467 1.2903 MDMin: 12 23:58:38 -4452.865889 0.8135 MDMin: 13 23:58:39 -4452.869454 0.6842 MDMin: 14 23:58:39 -4452.872642 0.7690 MDMin: 15 23:58:40 -4452.875544 0.8138 MDMin: 16 23:58:40 -4452.878073 0.7268 MDMin: 17 23:58:40 -4452.880235 0.5861 MDMin: 18 23:58:41 -4452.882102 0.4028 MDMin: 19 23:58:41 -4452.883831 0.2784 MDMin: 20 23:58:41 -4452.885643 0.3162 MDMin: 21 23:58:42 -4452.887449 0.3467 MDMin: 22 23:58:42 -4452.889014 0.4206 MDMin: 23 23:58:43 -4452.890314 0.2795 MDMin: 24 23:58:43 -4452.891435 0.1778 MDMin: 25 23:58:43 -4452.892580 0.1630 MDMin: 26 23:58:44 -4452.893836 0.2011 MDMin: 27 23:58:44 -4452.894956 0.2582 MDMin: 28 23:58:45 -4452.895856 0.1934 MDMin: 29 23:58:45 -4452.896611 0.1299 MDMin: 30 23:58:45 -4452.897393 0.1106 MDMin: 31 23:58:46 -4452.898269 0.1491 MDMin: 32 23:58:46 -4452.899031 0.1640 MDMin: 33 23:58:46 -4452.899630 0.1493 MDMin: 34 23:58:47 -4452.900135 0.1233 MDMin: 35 23:58:47 -4452.900661 0.1208 MDMin: 36 23:58:48 -4452.901234 0.1609 MDMin: 37 23:58:48 -4452.901732 0.2134 MDMin: 38 23:58:48 -4452.902131 0.1757 MDMin: 39 23:58:49 -4452.902467 0.1373 MDMin: 40 23:58:49 -4452.902804 0.1037 MDMin: 41 23:58:50 -4452.903194 0.1369 MDMin: 42 23:58:50 -4452.903557 0.1630 MDMin: 43 23:58:50 -4452.903849 0.1598 MDMin: 44 23:58:51 -4452.904087 0.1066 MDMin: 45 23:58:51 -4452.904316 0.0763 MDMin: 46 23:58:52 -4452.904598 0.0977 MDMin: 47 23:58:52 -4452.904870 0.1315 MDMin: 48 23:58:52 -4452.905083 0.1310 MDMin: 49 23:58:53 -4452.905250 0.0845 MDMin: 50 23:58:53 -4452.905410 0.0579 MDMin: 51 23:58:54 -4452.905618 0.0767 MDMin: 52 23:58:54 -4452.905819 0.1253 MDMin: 53 23:58:54 -4452.905971 0.2191 MDMin: 54 23:58:55 -4452.906094 0.3009 MDMin: 55 23:58:55 -4452.906211 0.4207 MDMin: 56 23:58:56 -4452.906332 0.6826 MDMin: 57 23:58:56 -4452.906450 1.1494 MDMin: 58 23:58:56 -4452.906559 1.8740 MDMin: 59 23:58:57 -4452.906662 2.8818 MDMin: 60 23:58:57 -4452.906760 4.0498 MDMin: 61 23:58:58 -4452.906853 4.8927 MDMin: 62 23:58:58 -4452.906942 6.4010 MDMin: 63 23:58:58 -4452.907024 7.2857 MDMin: 64 23:58:59 -4452.902801 6.7963 MDMin: 65 23:58:59 -4452.826652 5.0670 MDMin: 66 23:58:59 -4452.904082 4.0456 MDMin: 67 23:59:00 -4452.907259 3.5986 MDMin: 68 23:59:00 -4452.907307 3.0449 MDMin: 69 23:59:01 -4452.907354 2.7390 MDMin: 70 23:59:01 -4452.907398 2.5191 MDMin: 71 23:59:01 -4452.907440 2.3392 MDMin: 72 23:59:02 -4452.907480 2.1831 MDMin: 73 23:59:02 -4452.907519 2.0419 MDMin: 74 23:59:03 -4452.907556 1.9120 MDMin: 75 23:59:03 -4452.907592 1.7905 MDMin: 76 23:59:03 -4452.907626 1.6763 MDMin: 77 23:59:04 -4452.907659 1.5683 MDMin: 78 23:59:04 -4452.907690 1.4661 MDMin: 79 23:59:05 -4452.907720 1.3690 MDMin: 80 23:59:05 -4452.907750 1.2770 MDMin: 81 23:59:05 -4452.907778 1.1895 MDMin: 82 23:59:06 -4452.907805 1.1064 MDMin: 83 23:59:06 -4452.907832 1.0274 MDMin: 84 23:59:07 -4452.907857 0.9525 MDMin: 85 23:59:07 -4452.907882 0.9103 MDMin: 86 23:59:07 -4452.907906 0.9131 MDMin: 87 23:59:08 -4452.907929 0.9161 MDMin: 88 23:59:08 -4452.907952 0.9206 MDMin: 89 23:59:08 -4452.907974 0.9278 MDMin: 90 23:59:09 -4452.907996 0.9384 MDMin: 91 23:59:09 -4452.908017 0.9531 MDMin: 92 23:59:09 -4452.908038 0.9723 MDMin: 93 23:59:10 -4452.908059 0.9959 MDMin: 94 23:59:10 -4452.908079 1.0240 MDMin: 95 23:59:11 -4452.908098 1.0560 MDMin: 96 23:59:11 -4452.908118 1.0913 MDMin: 97 23:59:11 -4452.908137 1.1291 MDMin: 98 23:59:12 -4452.908156 1.1683 MDMin: 99 23:59:12 -4452.908174 1.2076 MDMin: 100 23:59:12 -4452.908193 1.2454 MDMin: 101 23:59:13 -4452.908211 1.2802 MDMin: 102 23:59:13 -4452.908229 1.3105 MDMin: 103 23:59:13 -4452.908246 1.3350 MDMin: 104 23:59:14 -4452.908264 1.3526 MDMin: 105 23:59:14 -4452.908281 1.3624 MDMin: 106 23:59:14 -4452.908299 1.3639 MDMin: 107 23:59:15 -4452.908316 1.3570 MDMin: 108 23:59:15 -4452.908333 1.3422 MDMin: 109 23:59:15 -4452.908350 1.3203 MDMin: 110 23:59:16 -4452.908367 1.2925 MDMin: 111 23:59:16 -4452.908384 1.2606 MDMin: 112 23:59:17 -4452.908401 1.2262 MDMin: 113 23:59:17 -4452.908418 1.1913 MDMin: 114 23:59:17 -4452.908434 1.1580 MDMin: 115 23:59:18 -4452.908451 1.1279 MDMin: 116 23:59:18 -4452.908469 1.1026 MDMin: 117 23:59:18 -4452.908486 1.0833 MDMin: 118 23:59:19 -4452.908503 1.0713 MDMin: 119 23:59:19 -4452.908520 1.0675 MDMin: 120 23:59:19 -4452.908538 1.0727 MDMin: 121 23:59:20 -4452.908555 1.0872 MDMin: 122 23:59:20 -4452.908573 1.1113 MDMin: 123 23:59:20 -4452.908591 1.1451 MDMin: 124 23:59:21 -4452.908609 1.1882 MDMin: 125 23:59:21 -4452.908627 1.2398 MDMin: 126 23:59:22 -4452.908646 1.2985 MDMin: 127 23:59:22 -4452.908664 1.3631 MDMin: 128 23:59:22 -4452.908683 1.4851 MDMin: 129 23:59:23 -4452.908701 1.6193 MDMin: 130 23:59:23 -4452.908720 1.7535 MDMin: 131 23:59:23 -4452.908739 1.8813 MDMin: 132 23:59:24 -4452.908757 1.9944 MDMin: 133 23:59:24 -4452.908776 2.0840 MDMin: 134 23:59:24 -4452.908795 2.1409 MDMin: 135 23:59:25 -4452.908814 2.1570 MDMin: 136 23:59:25 -4452.908834 2.1265 MDMin: 137 23:59:26 -4452.908853 2.0459 MDMin: 138 23:59:26 -4452.908873 1.9260 MDMin: 139 23:59:26 -4452.908892 1.8197 MDMin: 140 23:59:27 -4452.908912 1.7254 MDMin: 141 23:59:27 -4452.908931 1.6413 MDMin: 142 23:59:27 -4452.908949 1.5660 MDMin: 143 23:59:28 -4452.908968 1.4980 MDMin: 144 23:59:28 -4452.908986 1.4365 MDMin: 145 23:59:28 -4452.909003 1.3884 MDMin: 146 23:59:29 -4452.909021 1.3599 MDMin: 147 23:59:29 -4452.909038 1.3319 MDMin: 148 23:59:29 -4452.909054 1.3048 MDMin: 149 23:59:30 -4452.909071 1.2782 MDMin: 150 23:59:30 -4452.909087 1.2519 MDMin: 151 23:59:31 -4452.909102 1.2260 MDMin: 152 23:59:31 -4452.909118 1.2004 MDMin: 153 23:59:31 -4452.909133 1.1751 MDMin: 154 23:59:32 -4452.909147 1.1502 MDMin: 155 23:59:32 -4452.909162 1.1256 MDMin: 156 23:59:32 -4452.909176 1.1013 MDMin: 157 23:59:33 -4452.909190 1.0773 MDMin: 158 23:59:33 -4452.909203 1.0536 MDMin: 159 23:59:33 -4452.909216 1.0302 MDMin: 160 23:59:34 -4452.909229 1.0072 MDMin: 161 23:59:34 -4452.909242 0.9845 MDMin: 162 23:59:34 -4452.909255 0.9622 MDMin: 163 23:59:35 -4452.909267 0.9402 MDMin: 164 23:59:35 -4452.909279 0.9185 MDMin: 165 23:59:36 -4452.909291 0.8972 MDMin: 166 23:59:36 -4452.909302 0.8763 MDMin: 167 23:59:36 -4452.909314 0.8557 MDMin: 168 23:59:37 -4452.909325 0.8355 MDMin: 169 23:59:37 -4452.909336 0.8156 MDMin: 170 23:59:37 -4452.909347 0.7962 MDMin: 171 23:59:38 -4452.909357 0.7771 MDMin: 172 23:59:38 -4452.909368 0.7583 MDMin: 173 23:59:38 -4452.909378 0.7400 MDMin: 174 23:59:39 -4452.909388 0.7220 MDMin: 175 23:59:39 -4452.909398 0.7044 MDMin: 176 23:59:40 -4452.909408 0.6871 MDMin: 177 23:59:40 -4452.909417 0.6702 MDMin: 178 23:59:40 -4452.909427 0.6537 MDMin: 179 23:59:41 -4452.909436 0.6375 MDMin: 180 23:59:41 -4452.909445 0.6217 MDMin: 181 23:59:41 -4452.909455 0.6063 MDMin: 182 23:59:42 -4452.909463 0.5912 MDMin: 183 23:59:42 -4452.909472 0.5764 MDMin: 184 23:59:42 -4452.909481 0.5620 MDMin: 185 23:59:43 -4452.909489 0.5479 MDMin: 186 23:59:43 -4452.909498 0.5341 MDMin: 187 23:59:43 -4452.909506 0.5206 MDMin: 188 23:59:44 -4452.909514 0.5075 MDMin: 189 23:59:44 -4452.909522 0.4947 MDMin: 190 23:59:45 -4452.909530 0.4821 MDMin: 191 23:59:45 -4452.909538 0.4699 MDMin: 192 23:59:45 -4452.909546 0.4580 MDMin: 193 23:59:46 -4452.909554 0.4464 MDMin: 194 23:59:46 -4452.909561 0.4350 MDMin: 195 23:59:46 -4452.909569 0.4239 MDMin: 196 23:59:47 -4452.909576 0.4131 MDMin: 197 23:59:47 -4452.909583 0.4026 MDMin: 198 23:59:47 -4452.909590 0.3923 MDMin: 199 23:59:48 -4452.909597 0.3822 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4452.905686 Iterations: 17 Function evaluations: 34 Formation Energy: 5.10110481585 Migration Energy: 3.85943913111 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 3.870689558330696, 5.1014001798646404] [5, 3.8626594187189767, 5.101163986817028] [6, 3.859439131113504, 5.101104815848885] [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: [3.870689558330696, 3.8626594187189767] Fitting Results: (array([3.85423435, 1.05313306]), 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: [3.8626594187189767, 3.859439131113504] Fitting Results: (array([3.85501566, 0.95546995]), 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: [3.870689558330696, 3.8626594187189767, 3.859439131113504] Fitting Results: (array([3.85457798, 1.02829754]), array([3.3085163e-08]), 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: [5.1014001798646404, 5.101163986817028] Fitting Results: (array([5.10091618, 0.03097614]), 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: [5.101163986817028, 5.101104815848885] Fitting Results: (array([5.10102354, 0.01755622]), 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: [5.1014001798646404, 5.101163986817028, 5.101104815848885] Fitting Results: (array([5.1009634 , 0.02756348]), array([6.24700328e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [3.855015659127966, 0.00043777276193326096] Vacancy Formation Energy: [5.1010235370464905, 6.048400112636976e-05] FIRE Uncertainty: 6.42750092084e-06 [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" 3.855015659127966 "source-unit" "eV" "source-std-uncert-value" 0.00043777276193326096 } "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" 4.53837040067 "source-unit" "angstrom" } "host-b" { "source-value" 4.53837040067 "source-unit" "angstrom" } "host-c" { "source-value" 4.53837040067 "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" [ "Es" ] } } { "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" 5.1010235370464905 "source-unit" "eV" "source-std-uncert-value" 6.048400112636976e-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" 4.53837040067 "source-unit" "angstrom" } "host-b" { "source-value" 4.53837040067 "source-unit" "angstrom" } "host-c" { "source-value" 4.53837040067 "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" [ "Es" ] } "reservoir-cohesive-potential-energy" { "source-value" -20.680724123630544 "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" 4.53837040067 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.53837040067 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.53837040067 "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" [ "Es" ] } } ]