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 EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000 diamond [5.425452411174774] 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 12:15:45 -989.966284 6.8731 MDMin: 1 12:15:45 -989.976963 4.7775 MDMin: 2 12:15:46 -989.988322 2.9216 MDMin: 3 12:15:46 -989.991863 1.1432 MDMin: 4 12:15:47 -990.000308 1.9790 MDMin: 5 12:15:47 -990.001713 0.6911 MDMin: 6 12:15:48 -990.006007 0.6267 MDMin: 7 12:15:48 -990.007890 0.7725 MDMin: 8 12:15:48 -990.009919 0.8472 MDMin: 9 12:15:49 -990.011730 0.9018 MDMin: 10 12:15:49 -990.012872 0.8962 MDMin: 11 12:15:49 -990.013707 0.8687 MDMin: 12 12:15:50 -990.014509 0.8106 MDMin: 13 12:15:50 -990.015222 0.7179 MDMin: 14 12:15:50 -990.015752 0.8565 MDMin: 15 12:15:50 -990.016204 0.6870 MDMin: 16 12:15:51 -990.016659 0.6743 MDMin: 17 12:15:51 -990.017005 0.5044 MDMin: 18 12:15:51 -990.017269 0.5504 MDMin: 19 12:15:51 -990.017516 0.4582 MDMin: 20 12:15:52 -990.017749 0.4180 MDMin: 21 12:15:52 -990.017933 0.3134 MDMin: 22 12:15:52 -990.018077 0.2381 MDMin: 23 12:15:52 -990.018217 0.2124 MDMin: 24 12:15:53 -990.018352 0.2576 MDMin: 25 12:15:53 -990.018464 0.2124 MDMin: 26 12:15:53 -990.018555 0.1632 MDMin: 27 12:15:53 -990.018643 0.1500 MDMin: 28 12:15:54 -990.018729 0.1513 MDMin: 29 12:15:54 -990.018801 0.1433 MDMin: 30 12:15:54 -990.018861 0.1133 MDMin: 31 12:15:54 -990.018921 0.1162 MDMin: 32 12:15:55 -990.018980 0.1191 MDMin: 33 12:15:55 -990.019029 0.1044 MDMin: 34 12:15:55 -990.019072 0.0842 MDMin: 35 12:15:55 -990.019117 0.0800 MDMin: 36 12:15:56 -990.019161 0.0905 MDMin: 37 12:15:56 -990.019200 0.0777 MDMin: 38 12:15:56 -990.019236 0.0668 MDMin: 39 12:15:56 -990.019277 0.0653 MDMin: 40 12:15:57 -990.019321 0.0657 MDMin: 41 12:15:57 -990.019360 0.0540 MDMin: 42 12:15:57 -990.019401 0.0470 MDMin: 43 12:15:57 -990.019456 0.0440 MDMin: 44 12:15:58 -990.019513 0.0421 MDMin: 45 12:15:58 -990.019516 0.0347 MDMin: 46 12:15:58 -990.019518 0.0309 MDMin: 47 12:15:59 -990.019520 0.0445 MDMin: 48 12:15:59 -990.019522 0.0820 MDMin: 49 12:15:59 -990.019523 0.1656 MDMin: 50 12:16:00 -990.019525 0.4895 MDMin: 51 12:16:00 -990.019526 1.8142 MDMin: 52 12:16:00 -990.019527 3.9648 MDMin: 53 12:16:01 -990.019527 1.4477 MDMin: 54 12:16:01 -990.019527 0.7059 MDMin: 55 12:16:01 -990.019527 0.3485 MDMin: 56 12:16:01 -990.019526 0.2719 MDMin: 57 12:16:02 -990.019526 0.2121 MDMin: 58 12:16:02 -990.019526 0.1710 MDMin: 59 12:16:02 -990.019526 0.1508 MDMin: 60 12:16:02 -990.019525 0.1530 MDMin: 61 12:16:03 -990.019525 0.1694 MDMin: 62 12:16:03 -990.019525 0.1856 MDMin: 63 12:16:03 -990.019524 0.1923 MDMin: 64 12:16:03 -990.019524 0.1852 MDMin: 65 12:16:04 -990.019524 0.1653 MDMin: 66 12:16:04 -990.019523 0.1446 MDMin: 67 12:16:04 -990.019523 0.1263 MDMin: 68 12:16:04 -990.019523 0.1110 MDMin: 69 12:16:05 -990.019523 0.1033 MDMin: 70 12:16:05 -990.019522 0.1020 MDMin: 71 12:16:05 -990.019522 0.1072 MDMin: 72 12:16:06 -990.019522 0.1133 MDMin: 73 12:16:06 -990.019522 0.1184 MDMin: 74 12:16:06 -990.019521 0.1191 MDMin: 75 12:16:06 -990.019521 0.1150 MDMin: 76 12:16:07 -990.019521 0.1063 MDMin: 77 12:16:07 -990.019521 0.0957 MDMin: 78 12:16:07 -990.019521 0.0862 MDMin: 79 12:16:08 -990.019521 0.0782 MDMin: 80 12:16:08 -990.019521 0.0712 MDMin: 81 12:16:08 -990.019520 0.0683 MDMin: 82 12:16:08 -990.019520 0.0669 MDMin: 83 12:16:08 -990.019520 0.0689 MDMin: 84 12:16:09 -990.019520 0.0707 MDMin: 85 12:16:09 -990.019520 0.0735 MDMin: 86 12:16:09 -990.019520 0.0745 MDMin: 87 12:16:09 -990.019520 0.0745 MDMin: 88 12:16:09 -990.019520 0.0730 MDMin: 89 12:16:10 -990.019520 0.0701 MDMin: 90 12:16:10 -990.019520 0.0657 MDMin: 91 12:16:10 -990.019520 0.0615 MDMin: 92 12:16:10 -990.019520 0.0576 MDMin: 93 12:16:10 -990.019520 0.0540 MDMin: 94 12:16:11 -990.019520 0.0508 MDMin: 95 12:16:11 -990.019520 0.0487 MDMin: 96 12:16:11 -990.019520 0.0474 MDMin: 97 12:16:11 -990.019520 0.0473 MDMin: 98 12:16:12 -990.019520 0.0479 MDMin: 99 12:16:12 -990.019520 0.0492 MDMin: 100 12:16:12 -990.019520 0.0506 MDMin: 101 12:16:12 -990.019520 0.0520 MDMin: 102 12:16:13 -990.019520 0.0529 MDMin: 103 12:16:13 -990.019520 0.0534 MDMin: 104 12:16:13 -990.019520 0.0532 MDMin: 105 12:16:13 -990.019520 0.0527 MDMin: 106 12:16:14 -990.019520 0.0664 MDMin: 107 12:16:14 -990.019520 0.0917 MDMin: 108 12:16:14 -990.019520 0.1315 MDMin: 109 12:16:14 -990.019520 0.1964 MDMin: 110 12:16:14 -990.019520 0.3121 MDMin: 111 12:16:15 -990.019520 0.5491 MDMin: 112 12:16:15 -990.019520 1.0065 MDMin: 113 12:16:15 -990.019520 2.0315 MDMin: 114 12:16:15 -990.019520 2.8430 MDMin: 115 12:16:16 -990.019520 3.1069 MDMin: 116 12:16:16 -990.019520 3.6226 MDMin: 117 12:16:16 -990.019519 3.8887 MDMin: 118 12:16:17 -990.019519 3.2296 MDMin: 119 12:16:17 -990.019518 1.8276 MDMin: 120 12:16:17 -990.019517 0.6299 MDMin: 121 12:16:17 -990.019516 0.2334 MDMin: 122 12:16:18 -990.019515 0.0843 MDMin: 123 12:16:19 -990.019514 0.0340 MDMin: 124 12:16:19 -990.019513 0.0282 MDMin: 125 12:16:19 -990.019512 0.0532 MDMin: 126 12:16:19 -990.019510 0.0602 MDMin: 127 12:16:19 -990.019510 0.0385 MDMin: 128 12:16:19 -990.019509 0.0245 MDMin: 129 12:16:19 -990.019508 0.0415 MDMin: 130 12:16:19 -990.019507 0.0635 MDMin: 131 12:16:19 -990.019507 0.0557 MDMin: 132 12:16:19 -990.019506 0.0242 MDMin: 133 12:16:20 -990.019506 0.0331 MDMin: 134 12:16:20 -990.019505 0.0551 MDMin: 135 12:16:20 -990.019505 0.0675 MDMin: 136 12:16:20 -990.019504 0.0411 MDMin: 137 12:16:20 -990.019504 0.0274 MDMin: 138 12:16:20 -990.019504 0.0368 MDMin: 139 12:16:20 -990.019504 0.0689 MDMin: 140 12:16:20 -990.019504 0.0688 MDMin: 141 12:16:20 -990.019504 0.0371 MDMin: 142 12:16:20 -990.019503 0.0238 MDMin: 143 12:16:20 -990.019503 0.0470 MDMin: 144 12:16:21 -990.019503 0.0756 MDMin: 145 12:16:21 -990.019503 0.0675 MDMin: 146 12:16:21 -990.019504 0.0346 MDMin: 147 12:16:21 -990.019504 0.0317 MDMin: 148 12:16:22 -990.019504 0.0498 MDMin: 149 12:16:22 -990.019504 0.0760 MDMin: 150 12:16:22 -990.019504 0.0677 MDMin: 151 12:16:22 -990.019504 0.0391 MDMin: 152 12:16:22 -990.019504 0.0299 MDMin: 153 12:16:23 -990.019505 0.0514 MDMin: 154 12:16:23 -990.019505 0.0767 MDMin: 155 12:16:23 -990.019505 0.0710 MDMin: 156 12:16:23 -990.019505 0.0405 MDMin: 157 12:16:23 -990.019505 0.0331 MDMin: 158 12:16:23 -990.019506 0.0502 MDMin: 159 12:16:23 -990.019506 0.0778 MDMin: 160 12:16:24 -990.019506 0.0772 MDMin: 161 12:16:24 -990.019506 0.0482 MDMin: 162 12:16:24 -990.019507 0.0296 MDMin: 163 12:16:24 -990.019507 0.0452 MDMin: 164 12:16:24 -990.019507 0.0762 MDMin: 165 12:16:24 -990.019508 0.0854 MDMin: 166 12:16:24 -990.019508 0.0608 MDMin: 167 12:16:25 -990.019508 0.0390 MDMin: 168 12:16:25 -990.019508 0.0411 MDMin: 169 12:16:25 -990.019509 0.0635 MDMin: 170 12:16:25 -990.019509 0.0810 MDMin: 171 12:16:25 -990.019509 0.0737 MDMin: 172 12:16:25 -990.019510 0.0490 MDMin: 173 12:16:25 -990.019510 0.0377 MDMin: 174 12:16:26 -990.019510 0.0518 MDMin: 175 12:16:26 -990.019510 0.0763 MDMin: 176 12:16:26 -990.019511 0.0847 MDMin: 177 12:16:26 -990.019511 0.0683 MDMin: 178 12:16:26 -990.019511 0.0465 MDMin: 179 12:16:27 -990.019511 0.0422 MDMin: 180 12:16:27 -990.019512 0.0593 MDMin: 181 12:16:27 -990.019512 0.0801 MDMin: 182 12:16:27 -990.019512 0.0841 MDMin: 183 12:16:27 -990.019513 0.0676 MDMin: 184 12:16:27 -990.019513 0.0478 MDMin: 185 12:16:27 -990.019513 0.0454 MDMin: 186 12:16:27 -990.019513 0.0621 MDMin: 187 12:16:28 -990.019514 0.0818 MDMin: 188 12:16:28 -990.019514 0.0865 MDMin: 189 12:16:28 -990.019514 0.0723 MDMin: 190 12:16:28 -990.019514 0.0529 MDMin: 191 12:16:28 -990.019515 0.0469 MDMin: 192 12:16:28 -990.019515 0.0599 MDMin: 193 12:16:29 -990.019515 0.0798 MDMin: 194 12:16:29 -990.019515 0.0897 MDMin: 195 12:16:29 -990.019516 0.0819 MDMin: 196 12:16:29 -990.019516 0.0627 MDMin: 197 12:16:29 -990.019516 0.0490 MDMin: 198 12:16:29 -990.019516 0.0541 MDMin: 199 12:16:29 -990.019517 0.0728 MDMin: 200 12:16:29 -990.019517 0.0902 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 989.642435 Iterations: 17 Function evaluations: 34 Formation Energy: 2.984557481577667 Migration Energy: 6.526025189917505 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:16:30 -2365.547817 6.8029 MDMin: 1 12:16:31 -2365.558522 4.7833 MDMin: 2 12:16:32 -2365.570064 2.9409 MDMin: 3 12:16:32 -2365.573671 1.1029 MDMin: 4 12:16:32 -2365.582308 2.0836 MDMin: 5 12:16:32 -2365.583735 0.7218 MDMin: 6 12:16:33 -2365.588119 0.6638 MDMin: 7 12:16:33 -2365.589997 0.7926 MDMin: 8 12:16:33 -2365.592117 0.8710 MDMin: 9 12:16:33 -2365.593992 0.9068 MDMin: 10 12:16:33 -2365.595163 0.8916 MDMin: 11 12:16:33 -2365.596023 0.8503 MDMin: 12 12:16:33 -2365.596851 0.7772 MDMin: 13 12:16:33 -2365.597586 0.6759 MDMin: 14 12:16:33 -2365.598122 0.8648 MDMin: 15 12:16:34 -2365.598613 0.6648 MDMin: 16 12:16:34 -2365.599120 0.5854 MDMin: 17 12:16:34 -2365.599484 0.5165 MDMin: 18 12:16:34 -2365.599760 0.3948 MDMin: 19 12:16:34 -2365.600046 0.5024 MDMin: 20 12:16:34 -2365.600310 0.3923 MDMin: 21 12:16:34 -2365.600506 0.3078 MDMin: 22 12:16:35 -2365.600666 0.2419 MDMin: 23 12:16:35 -2365.600835 0.2227 MDMin: 24 12:16:35 -2365.600994 0.2741 MDMin: 25 12:16:35 -2365.601119 0.1960 MDMin: 26 12:16:35 -2365.601225 0.1602 MDMin: 27 12:16:36 -2365.601335 0.1439 MDMin: 28 12:16:36 -2365.601440 0.1576 MDMin: 29 12:16:36 -2365.601523 0.1340 MDMin: 30 12:16:36 -2365.601595 0.1069 MDMin: 31 12:16:36 -2365.601672 0.1113 MDMin: 32 12:16:36 -2365.601744 0.1099 MDMin: 33 12:16:37 -2365.601801 0.0905 MDMin: 34 12:16:37 -2365.601852 0.0729 MDMin: 35 12:16:37 -2365.601908 0.0780 MDMin: 36 12:16:38 -2365.601961 0.0862 MDMin: 37 12:16:38 -2365.602001 0.0657 MDMin: 38 12:16:38 -2365.602040 0.0562 MDMin: 39 12:16:38 -2365.602086 0.0563 MDMin: 40 12:16:39 -2365.602129 0.0554 MDMin: 41 12:16:39 -2365.602161 0.0405 MDMin: 42 12:16:40 -2365.602197 0.0348 MDMin: 43 12:16:40 -2365.602244 0.0339 MDMin: 44 12:16:40 -2365.602287 0.0321 MDMin: 45 12:16:41 -2365.602320 0.0259 MDMin: 46 12:16:42 -2365.602365 0.0254 MDMin: 47 12:16:42 -2365.602429 0.0257 MDMin: 48 12:16:43 -2365.602474 0.0259 MDMin: 49 12:16:43 -2365.602478 0.0260 MDMin: 50 12:16:44 -2365.602483 0.0308 MDMin: 51 12:16:44 -2365.602488 0.0576 MDMin: 52 12:16:45 -2365.602492 0.1110 MDMin: 53 12:16:45 -2365.602495 0.2496 MDMin: 54 12:16:46 -2365.602499 0.9216 MDMin: 55 12:16:47 -2365.602502 1.6685 MDMin: 56 12:16:47 -2365.602505 9.0297 MDMin: 57 12:16:48 -2365.602505 2.4118 MDMin: 58 12:16:48 -2365.602505 0.5457 MDMin: 59 12:16:49 -2365.602503 1.3145 MDMin: 60 12:16:49 -2365.602501 0.4602 MDMin: 61 12:16:50 -2365.602495 0.6581 MDMin: 62 12:16:50 -2365.602495 0.2599 MDMin: 63 12:16:51 -2365.602492 0.2249 MDMin: 64 12:16:51 -2365.602491 0.0915 MDMin: 65 12:16:52 -2365.602489 0.0478 MDMin: 66 12:16:52 -2365.602489 0.0289 MDMin: 67 12:16:53 -2365.602487 0.0288 MDMin: 68 12:16:54 -2365.602485 0.0294 MDMin: 69 12:16:55 -2365.602484 0.0354 MDMin: 70 12:16:55 -2365.602484 0.0286 MDMin: 71 12:16:56 -2365.602483 0.0285 MDMin: 72 12:16:56 -2365.602482 0.0283 MDMin: 73 12:16:57 -2365.602481 0.0293 MDMin: 74 12:16:57 -2365.602481 0.0280 MDMin: 75 12:16:58 -2365.602480 0.0279 MDMin: 76 12:16:58 -2365.602480 0.0277 MDMin: 77 12:16:59 -2365.602480 0.0275 MDMin: 78 12:16:59 -2365.602480 0.0274 MDMin: 79 12:17:00 -2365.602480 0.0273 MDMin: 80 12:17:00 -2365.602480 0.0270 MDMin: 81 12:17:01 -2365.602480 0.0267 MDMin: 82 12:17:01 -2365.602480 0.0266 MDMin: 83 12:17:02 -2365.602480 0.0265 MDMin: 84 12:17:02 -2365.602480 0.0263 MDMin: 85 12:17:02 -2365.602481 0.0260 MDMin: 86 12:17:03 -2365.602481 0.0258 MDMin: 87 12:17:03 -2365.602482 0.0257 MDMin: 88 12:17:03 -2365.602482 0.0255 MDMin: 89 12:17:04 -2365.602483 0.0252 MDMin: 90 12:17:04 -2365.602483 0.0250 MDMin: 91 12:17:04 -2365.602484 0.0249 MDMin: 92 12:17:05 -2365.602484 0.0247 MDMin: 93 12:17:05 -2365.602485 0.0245 MDMin: 94 12:17:05 -2365.602485 0.0242 MDMin: 95 12:17:06 -2365.602486 0.0240 MDMin: 96 12:17:06 -2365.602486 0.0239 MDMin: 97 12:17:06 -2365.602487 0.0237 MDMin: 98 12:17:07 -2365.602488 0.0234 MDMin: 99 12:17:07 -2365.602489 0.0232 MDMin: 100 12:17:08 -2365.602489 0.0231 MDMin: 101 12:17:08 -2365.602489 0.0230 MDMin: 102 12:17:09 -2365.602490 0.0227 MDMin: 103 12:17:09 -2365.602491 0.0225 MDMin: 104 12:17:10 -2365.602492 0.0225 MDMin: 105 12:17:10 -2365.602492 0.0224 MDMin: 106 12:17:10 -2365.602493 0.0224 MDMin: 107 12:17:11 -2365.602494 0.0223 MDMin: 108 12:17:12 -2365.602494 0.0222 MDMin: 109 12:17:12 -2365.602495 0.0222 MDMin: 110 12:17:12 -2365.602495 0.0221 MDMin: 111 12:17:13 -2365.602496 0.0220 MDMin: 112 12:17:14 -2365.602497 0.0219 MDMin: 113 12:17:14 -2365.602497 0.0219 MDMin: 114 12:17:15 -2365.602498 0.0218 MDMin: 115 12:17:15 -2365.602498 0.0218 MDMin: 116 12:17:16 -2365.602499 0.0217 MDMin: 117 12:17:17 -2365.602499 0.0216 MDMin: 118 12:17:17 -2365.602500 0.0216 MDMin: 119 12:17:18 -2365.602500 0.0215 MDMin: 120 12:17:18 -2365.602501 0.0214 MDMin: 121 12:17:19 -2365.602502 0.0214 MDMin: 122 12:17:19 -2365.602502 0.0213 MDMin: 123 12:17:20 -2365.602502 0.0213 MDMin: 124 12:17:20 -2365.602503 0.0212 MDMin: 125 12:17:21 -2365.602504 0.0211 MDMin: 126 12:17:22 -2365.602504 0.0211 MDMin: 127 12:17:23 -2365.602504 0.0210 MDMin: 128 12:17:23 -2365.602505 0.0210 MDMin: 129 12:17:24 -2365.602505 0.0209 MDMin: 130 12:17:24 -2365.602506 0.0246 MDMin: 131 12:17:25 -2365.602506 0.0272 MDMin: 132 12:17:25 -2365.602507 0.0217 MDMin: 133 12:17:26 -2365.602507 0.0227 MDMin: 134 12:17:26 -2365.602508 0.0491 MDMin: 135 12:17:27 -2365.602508 0.0801 MDMin: 136 12:17:27 -2365.602508 0.0843 MDMin: 137 12:17:28 -2365.602509 0.0611 MDMin: 138 12:17:28 -2365.602509 0.0440 MDMin: 139 12:17:29 -2365.602509 0.0506 MDMin: 140 12:17:29 -2365.602510 0.0740 MDMin: 141 12:17:30 -2365.602510 0.0929 MDMin: 142 12:17:31 -2365.602510 0.0909 MDMin: 143 12:17:31 -2365.602510 0.0696 MDMin: 144 12:17:31 -2365.602511 0.0516 MDMin: 145 12:17:32 -2365.602511 0.0514 MDMin: 146 12:17:32 -2365.602511 0.0685 MDMin: 147 12:17:32 -2365.602512 0.0878 MDMin: 148 12:17:33 -2365.602512 0.0936 MDMin: 149 12:17:33 -2365.602512 0.0814 MDMin: 150 12:17:34 -2365.602512 0.0622 MDMin: 151 12:17:34 -2365.602513 0.0518 MDMin: 152 12:17:34 -2365.602513 0.0597 MDMin: 153 12:17:35 -2365.602513 0.0789 MDMin: 154 12:17:35 -2365.602513 0.0942 MDMin: 155 12:17:36 -2365.602514 0.0945 MDMin: 156 12:17:37 -2365.602514 0.0799 MDMin: 157 12:17:37 -2365.602514 0.0629 MDMin: 158 12:17:38 -2365.602514 0.0558 MDMin: 159 12:17:38 -2365.602514 0.0646 MDMin: 160 12:17:39 -2365.602515 0.0823 MDMin: 161 12:17:39 -2365.602515 0.0963 MDMin: 162 12:17:40 -2365.602515 0.0975 MDMin: 163 12:17:41 -2365.602515 0.0855 MDMin: 164 12:17:41 -2365.602516 0.0693 MDMin: 165 12:17:42 -2365.602516 0.0599 MDMin: 166 12:17:43 -2365.602516 0.0645 MDMin: 167 12:17:43 -2365.602516 0.0798 MDMin: 168 12:17:43 -2365.602516 0.0957 MDMin: 169 12:17:44 -2365.602517 0.1028 MDMin: 170 12:17:44 -2365.602517 0.0974 MDMin: 171 12:17:45 -2365.602517 0.0828 MDMin: 172 12:17:46 -2365.602517 0.0693 MDMin: 173 12:17:46 -2365.602517 0.0647 MDMin: 174 12:17:47 -2365.602517 0.0725 MDMin: 175 12:17:47 -2365.602518 0.0877 MDMin: 176 12:17:48 -2365.602518 0.1019 MDMin: 177 12:17:49 -2365.602518 0.1078 MDMin: 178 12:17:49 -2365.602518 0.1030 MDMin: 179 12:17:50 -2365.602518 0.0902 MDMin: 180 12:17:50 -2365.602518 0.0776 MDMin: 181 12:17:50 -2365.602519 0.0712 MDMin: 182 12:17:50 -2365.602519 0.0751 MDMin: 183 12:17:51 -2365.602519 0.0873 MDMin: 184 12:17:51 -2365.602519 0.1017 MDMin: 185 12:17:52 -2365.602519 0.1120 MDMin: 186 12:17:52 -2365.602519 0.1141 MDMin: 187 12:17:53 -2365.602520 0.1077 MDMin: 188 12:17:54 -2365.602520 0.0959 MDMin: 189 12:17:54 -2365.602520 0.0849 MDMin: 190 12:17:55 -2365.602520 0.0794 MDMin: 191 12:17:55 -2365.602520 0.0824 MDMin: 192 12:17:56 -2365.602520 0.0928 MDMin: 193 12:17:56 -2365.602520 0.1065 MDMin: 194 12:17:56 -2365.602520 0.1183 MDMin: 195 12:17:56 -2365.602521 0.1246 MDMin: 196 12:17:57 -2365.602521 0.1238 MDMin: 197 12:17:57 -2365.602521 0.1166 MDMin: 198 12:17:57 -2365.602521 0.1060 MDMin: 199 12:17:57 -2365.602521 0.0967 MDMin: 200 12:17:57 -2365.602521 0.0917 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2365.233599 Iterations: 16 Function evaluations: 32 Formation Energy: 2.9823320933523974 Migration Energy: 6.515194144655652 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:17:58 -4633.393530 6.7992 MDMin: 1 12:17:58 -4633.404279 4.7837 MDMin: 2 12:17:58 -4633.415883 2.9430 MDMin: 3 12:17:58 -4633.419531 1.1004 MDMin: 4 12:17:58 -4633.428282 2.0900 MDMin: 5 12:17:58 -4633.429734 0.7238 MDMin: 6 12:17:58 -4633.434203 0.6660 MDMin: 7 12:17:58 -4633.436120 0.7946 MDMin: 8 12:17:59 -4633.438289 0.8729 MDMin: 9 12:18:00 -4633.440209 0.9076 MDMin: 10 12:18:00 -4633.441411 0.8919 MDMin: 11 12:18:01 -4633.442296 0.8496 MDMin: 12 12:18:02 -4633.443148 0.7757 MDMin: 13 12:18:02 -4633.443903 0.6739 MDMin: 14 12:18:03 -4633.444456 0.8668 MDMin: 15 12:18:04 -4633.444963 0.6540 MDMin: 16 12:18:04 -4633.445487 0.5768 MDMin: 17 12:18:05 -4633.445864 0.5164 MDMin: 18 12:18:05 -4633.446150 0.3933 MDMin: 19 12:18:06 -4633.446450 0.5015 MDMin: 20 12:18:06 -4633.446726 0.3937 MDMin: 21 12:18:07 -4633.446933 0.3089 MDMin: 22 12:18:07 -4633.447104 0.2420 MDMin: 23 12:18:08 -4633.447281 0.2220 MDMin: 24 12:18:09 -4633.447449 0.2691 MDMin: 25 12:18:10 -4633.447582 0.1934 MDMin: 26 12:18:10 -4633.447695 0.1597 MDMin: 27 12:18:11 -4633.447812 0.1426 MDMin: 28 12:18:12 -4633.447923 0.1503 MDMin: 29 12:18:12 -4633.448013 0.1299 MDMin: 30 12:18:12 -4633.448091 0.1055 MDMin: 31 12:18:13 -4633.448174 0.1086 MDMin: 32 12:18:13 -4633.448251 0.1045 MDMin: 33 12:18:14 -4633.448313 0.0884 MDMin: 34 12:18:14 -4633.448370 0.0729 MDMin: 35 12:18:15 -4633.448431 0.0757 MDMin: 36 12:18:15 -4633.448488 0.0813 MDMin: 37 12:18:15 -4633.448532 0.0648 MDMin: 38 12:18:16 -4633.448575 0.0567 MDMin: 39 12:18:17 -4633.448625 0.0552 MDMin: 40 12:18:18 -4633.448670 0.0528 MDMin: 41 12:18:18 -4633.448706 0.0408 MDMin: 42 12:18:19 -4633.448744 0.0354 MDMin: 43 12:18:20 -4633.448792 0.0334 MDMin: 44 12:18:20 -4633.448836 0.0308 MDMin: 45 12:18:21 -4633.448871 0.0265 MDMin: 46 12:18:21 -4633.448915 0.0253 MDMin: 47 12:18:22 -4633.448976 0.0256 MDMin: 48 12:18:23 -4633.449032 0.0257 MDMin: 49 12:18:23 -4633.449078 0.0258 MDMin: 50 12:18:23 -4633.449087 0.0259 MDMin: 51 12:18:24 -4633.449096 0.0358 MDMin: 52 12:18:25 -4633.449102 0.0588 MDMin: 53 12:18:25 -4633.449106 0.1002 MDMin: 54 12:18:26 -4633.449113 0.2488 MDMin: 55 12:18:27 -4633.449119 1.0048 MDMin: 56 12:18:27 -4633.449125 1.5960 MDMin: 57 12:18:28 -4633.449131 8.9301 MDMin: 58 12:18:29 -4633.449132 2.5327 MDMin: 59 12:18:30 -4633.449133 0.5235 MDMin: 60 12:18:30 -4633.449134 1.3829 MDMin: 61 12:18:31 -4633.449133 0.4606 MDMin: 62 12:18:31 -4633.449130 0.6513 MDMin: 63 12:18:32 -4633.449131 0.2496 MDMin: 64 12:18:33 -4633.449130 0.1970 MDMin: 65 12:18:34 -4633.449129 0.0640 MDMin: 66 12:18:34 -4633.449129 0.0286 MDMin: 67 12:18:35 -4633.449128 0.0286 MDMin: 68 12:18:36 -4633.449127 0.0434 MDMin: 69 12:18:36 -4633.449127 0.0287 MDMin: 70 12:18:36 -4633.449126 0.0284 MDMin: 71 12:18:37 -4633.449126 0.0283 MDMin: 72 12:18:38 -4633.449126 0.0322 MDMin: 73 12:18:38 -4633.449126 0.0286 MDMin: 74 12:18:39 -4633.449126 0.0279 MDMin: 75 12:18:39 -4633.449126 0.0277 MDMin: 76 12:18:40 -4633.449126 0.0275 MDMin: 77 12:18:40 -4633.449127 0.0273 MDMin: 78 12:18:41 -4633.449127 0.0272 MDMin: 79 12:18:41 -4633.449127 0.0271 MDMin: 80 12:18:42 -4633.449128 0.0268 MDMin: 81 12:18:42 -4633.449128 0.0266 MDMin: 82 12:18:43 -4633.449129 0.0265 MDMin: 83 12:18:43 -4633.449129 0.0263 MDMin: 84 12:18:43 -4633.449130 0.0261 MDMin: 85 12:18:44 -4633.449131 0.0258 MDMin: 86 12:18:45 -4633.449131 0.0257 MDMin: 87 12:18:45 -4633.449132 0.0255 MDMin: 88 12:18:46 -4633.449133 0.0254 MDMin: 89 12:18:46 -4633.449134 0.0251 MDMin: 90 12:18:47 -4633.449134 0.0249 MDMin: 91 12:18:47 -4633.449135 0.0247 MDMin: 92 12:18:48 -4633.449136 0.0246 MDMin: 93 12:18:48 -4633.449137 0.0243 MDMin: 94 12:18:49 -4633.449138 0.0241 MDMin: 95 12:18:49 -4633.449138 0.0239 MDMin: 96 12:18:50 -4633.449139 0.0238 MDMin: 97 12:18:50 -4633.449140 0.0236 MDMin: 98 12:18:51 -4633.449141 0.0233 MDMin: 99 12:18:51 -4633.449142 0.0231 MDMin: 100 12:18:52 -4633.449142 0.0230 MDMin: 101 12:18:53 -4633.449143 0.0229 MDMin: 102 12:18:53 -4633.449144 0.0226 MDMin: 103 12:18:54 -4633.449145 0.0225 MDMin: 104 12:18:54 -4633.449146 0.0224 MDMin: 105 12:18:55 -4633.449146 0.0224 MDMin: 106 12:18:55 -4633.449147 0.0223 MDMin: 107 12:18:56 -4633.449148 0.0222 MDMin: 108 12:18:57 -4633.449149 0.0222 MDMin: 109 12:18:57 -4633.449149 0.0221 MDMin: 110 12:18:58 -4633.449150 0.0221 MDMin: 111 12:18:58 -4633.449151 0.0220 MDMin: 112 12:18:59 -4633.449152 0.0219 MDMin: 113 12:18:59 -4633.449152 0.0219 MDMin: 114 12:19:00 -4633.449153 0.0218 MDMin: 115 12:19:00 -4633.449154 0.0217 MDMin: 116 12:19:01 -4633.449155 0.0265 MDMin: 117 12:19:01 -4633.449155 0.0343 MDMin: 118 12:19:02 -4633.449156 0.0279 MDMin: 119 12:19:03 -4633.449156 0.0223 MDMin: 120 12:19:04 -4633.449157 0.0467 MDMin: 121 12:19:05 -4633.449158 0.0859 MDMin: 122 12:19:05 -4633.449158 0.0977 MDMin: 123 12:19:06 -4633.449159 0.0717 MDMin: 124 12:19:06 -4633.449159 0.0500 MDMin: 125 12:19:07 -4633.449159 0.0494 MDMin: 126 12:19:08 -4633.449160 0.0700 MDMin: 127 12:19:08 -4633.449160 0.0918 MDMin: 128 12:19:09 -4633.449161 0.0942 MDMin: 129 12:19:10 -4633.449161 0.0748 MDMin: 130 12:19:10 -4633.449162 0.0540 MDMin: 131 12:19:10 -4633.449162 0.0520 MDMin: 132 12:19:10 -4633.449163 0.0698 MDMin: 133 12:19:11 -4633.449163 0.0910 MDMin: 134 12:19:11 -4633.449163 0.0968 MDMin: 135 12:19:12 -4633.449164 0.0823 MDMin: 136 12:19:13 -4633.449164 0.0614 MDMin: 137 12:19:13 -4633.449164 0.0528 MDMin: 138 12:19:14 -4633.449165 0.0646 MDMin: 139 12:19:15 -4633.449165 0.0861 MDMin: 140 12:19:15 -4633.449166 0.0993 MDMin: 141 12:19:16 -4633.449166 0.0940 MDMin: 142 12:19:16 -4633.449166 0.0746 MDMin: 143 12:19:17 -4633.449167 0.0574 MDMin: 144 12:19:18 -4633.449167 0.0578 MDMin: 145 12:19:18 -4633.449167 0.0752 MDMin: 146 12:19:19 -4633.449168 0.0954 MDMin: 147 12:19:19 -4633.449168 0.1036 MDMin: 148 12:19:20 -4633.449168 0.0945 MDMin: 149 12:19:21 -4633.449169 0.0748 MDMin: 150 12:19:21 -4633.449169 0.0595 MDMin: 151 12:19:22 -4633.449169 0.0614 MDMin: 152 12:19:23 -4633.449170 0.0785 MDMin: 153 12:19:23 -4633.449170 0.0985 MDMin: 154 12:19:23 -4633.449170 0.1081 MDMin: 155 12:19:24 -4633.449170 0.1017 MDMin: 156 12:19:25 -4633.449171 0.0836 MDMin: 157 12:19:25 -4633.449171 0.0684 MDMin: 158 12:19:26 -4633.449171 0.0647 MDMin: 159 12:19:26 -4633.449172 0.0755 MDMin: 160 12:19:27 -4633.449172 0.0932 MDMin: 161 12:19:28 -4633.449172 0.1073 MDMin: 162 12:19:28 -4633.449172 0.1101 MDMin: 163 12:19:28 -4633.449173 0.1005 MDMin: 164 12:19:29 -4633.449173 0.0847 MDMin: 165 12:19:29 -4633.449173 0.0718 MDMin: 166 12:19:30 -4633.449173 0.0701 MDMin: 167 12:19:30 -4633.449174 0.0812 MDMin: 168 12:19:31 -4633.449174 0.0984 MDMin: 169 12:19:31 -4633.449174 0.1128 MDMin: 170 12:19:32 -4633.449174 0.1178 MDMin: 171 12:19:33 -4633.449174 0.1116 MDMin: 172 12:19:33 -4633.449175 0.0975 MDMin: 173 12:19:34 -4633.449175 0.0847 MDMin: 174 12:19:35 -4633.449175 0.0782 MDMin: 175 12:19:35 -4633.449175 0.0818 MDMin: 176 12:19:36 -4633.449176 0.0939 MDMin: 177 12:19:36 -4633.449176 0.1089 MDMin: 178 12:19:37 -4633.449176 0.1208 MDMin: 179 12:19:37 -4633.449176 0.1251 MDMin: 180 12:19:38 -4633.449176 0.1208 MDMin: 181 12:19:39 -4633.449177 0.1100 MDMin: 182 12:19:39 -4633.449177 0.0987 MDMin: 183 12:19:40 -4633.449177 0.0905 MDMin: 184 12:19:40 -4633.449177 0.0895 MDMin: 185 12:19:41 -4633.449177 0.0965 MDMin: 186 12:19:41 -4633.449177 0.1089 MDMin: 187 12:19:42 -4633.449178 0.1227 MDMin: 188 12:19:42 -4633.449178 0.1336 MDMin: 189 12:19:43 -4633.449178 0.1388 MDMin: 190 12:19:44 -4633.449178 0.1374 MDMin: 191 12:19:44 -4633.449178 0.1304 MDMin: 192 12:19:45 -4633.449178 0.1204 MDMin: 193 12:19:45 -4633.449179 0.1113 MDMin: 194 12:19:46 -4633.449179 0.1059 MDMin: 195 12:19:47 -4633.449179 0.1063 MDMin: 196 12:19:47 -4633.449179 0.1129 MDMin: 197 12:19:47 -4633.449179 0.1242 MDMin: 198 12:19:48 -4633.449179 0.1376 MDMin: 199 12:19:48 -4633.449179 0.1504 MDMin: 200 12:19:48 -4633.449180 0.1604 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4633.079160 Iterations: 17 Function evaluations: 34 Formation Energy: 2.981584481531172 Migration Energy: 6.515370231657471 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 6.526025189917505, 2.984557481577667] [4, 6.515194144655652, 2.9823320933523974] [5, 6.515370231657471, 2.981584481531172] [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: [6.526025189917505, 6.515194144655652] Fitting Results: (array([6.50729041, 0.50583909]), 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: [6.515194144655652, 6.515370231657471] Fitting Results: (array([ 6.51555498, -0.02309338]), 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: [6.526025189917505, 6.515194144655652, 6.515370231657471] Fitting Results: (array([6.51083359, 0.39709825]), array([5.48443766e-06]), 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: [2.984557481577667, 2.9823320933523974] Fitting Results: (array([2.98070816, 0.10393164]), 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: [2.9823320933523974, 2.981584481531172] Fitting Results: (array([2.9808001 , 0.09804745]), 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: [2.984557481577667, 2.9823320933523974, 2.981584481531172] Fitting Results: (array([2.98074758, 0.10272194]), array([6.78743111e-10]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [6.51555497867577, 0.004721386271256733] Vacancy Formation Energy: [2.980800101915458, 5.252380710896176e-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" 6.51555497867577 "source-unit" "eV" "source-std-uncert-value" 0.004721386271256733 } "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" 5.425452411174774 "source-unit" "angstrom" } "host-b" { "source-value" 5.425452411174774 "source-unit" "angstrom" } "host-c" { "source-value" 5.425452411174774 "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" 2.980800101915458 "source-unit" "eV" "source-std-uncert-value" 5.252380710896176e-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" 5.425452411174774 "source-unit" "angstrom" } "host-b" { "source-value" 5.425452411174774 "source-unit" "angstrom" } "host-c" { "source-value" 5.425452411174774 "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" -37.177786703580445 "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" 5.425452411174774 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.425452411174774 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.425452411174774 "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" ] } } ]