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 Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 diamond [5.425452426075935] 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 12:23:35 -989.966284 6.8731 MDMin: 1 12:23:35 -989.976963 4.7775 MDMin: 2 12:23:35 -989.988322 2.9216 MDMin: 3 12:23:35 -989.991863 1.1432 MDMin: 4 12:23:35 -990.000308 1.9790 MDMin: 5 12:23:36 -990.001713 0.6911 MDMin: 6 12:23:36 -990.006007 0.6267 MDMin: 7 12:23:36 -990.007890 0.7725 MDMin: 8 12:23:36 -990.009919 0.8472 MDMin: 9 12:23:36 -990.011730 0.9018 MDMin: 10 12:23:37 -990.012872 0.8962 MDMin: 11 12:23:37 -990.013707 0.8687 MDMin: 12 12:23:38 -990.014509 0.8106 MDMin: 13 12:23:39 -990.015222 0.7179 MDMin: 14 12:23:40 -990.015752 0.8565 MDMin: 15 12:23:41 -990.016204 0.6870 MDMin: 16 12:23:42 -990.016659 0.6743 MDMin: 17 12:23:43 -990.017005 0.5044 MDMin: 18 12:23:43 -990.017269 0.5504 MDMin: 19 12:23:44 -990.017516 0.4582 MDMin: 20 12:23:45 -990.017749 0.4180 MDMin: 21 12:23:46 -990.017933 0.3134 MDMin: 22 12:23:46 -990.018077 0.2381 MDMin: 23 12:23:47 -990.018217 0.2124 MDMin: 24 12:23:48 -990.018352 0.2576 MDMin: 25 12:23:49 -990.018464 0.2124 MDMin: 26 12:23:49 -990.018555 0.1632 MDMin: 27 12:23:50 -990.018643 0.1500 MDMin: 28 12:23:51 -990.018729 0.1513 MDMin: 29 12:23:51 -990.018801 0.1433 MDMin: 30 12:23:52 -990.018861 0.1133 MDMin: 31 12:23:52 -990.018921 0.1162 MDMin: 32 12:23:53 -990.018980 0.1191 MDMin: 33 12:23:54 -990.019029 0.1044 MDMin: 34 12:23:55 -990.019072 0.0842 MDMin: 35 12:23:55 -990.019117 0.0800 MDMin: 36 12:23:56 -990.019162 0.0905 MDMin: 37 12:23:56 -990.019200 0.0777 MDMin: 38 12:23:57 -990.019236 0.0668 MDMin: 39 12:23:58 -990.019277 0.0653 MDMin: 40 12:23:59 -990.019321 0.0657 MDMin: 41 12:23:59 -990.019360 0.0540 MDMin: 42 12:24:00 -990.019402 0.0470 MDMin: 43 12:24:01 -990.019456 0.0440 MDMin: 44 12:24:02 -990.019513 0.0421 MDMin: 45 12:24:02 -990.019516 0.0347 MDMin: 46 12:24:03 -990.019518 0.0309 MDMin: 47 12:24:03 -990.019520 0.0445 MDMin: 48 12:24:04 -990.019522 0.0820 MDMin: 49 12:24:04 -990.019523 0.1655 MDMin: 50 12:24:05 -990.019525 0.4895 MDMin: 51 12:24:05 -990.019526 1.8141 MDMin: 52 12:24:06 -990.019527 3.9640 MDMin: 53 12:24:07 -990.019527 1.4475 MDMin: 54 12:24:08 -990.019527 0.7060 MDMin: 55 12:24:08 -990.019527 0.3485 MDMin: 56 12:24:09 -990.019527 0.2720 MDMin: 57 12:24:10 -990.019526 0.2122 MDMin: 58 12:24:10 -990.019526 0.1711 MDMin: 59 12:24:11 -990.019526 0.1509 MDMin: 60 12:24:12 -990.019525 0.1531 MDMin: 61 12:24:13 -990.019525 0.1694 MDMin: 62 12:24:13 -990.019525 0.1857 MDMin: 63 12:24:14 -990.019524 0.1923 MDMin: 64 12:24:15 -990.019524 0.1853 MDMin: 65 12:24:16 -990.019524 0.1655 MDMin: 66 12:24:17 -990.019523 0.1447 MDMin: 67 12:24:17 -990.019523 0.1264 MDMin: 68 12:24:18 -990.019523 0.1112 MDMin: 69 12:24:19 -990.019523 0.1034 MDMin: 70 12:24:20 -990.019522 0.1021 MDMin: 71 12:24:21 -990.019522 0.1072 MDMin: 72 12:24:21 -990.019522 0.1133 MDMin: 73 12:24:22 -990.019522 0.1184 MDMin: 74 12:24:22 -990.019522 0.1191 MDMin: 75 12:24:23 -990.019521 0.1151 MDMin: 76 12:24:24 -990.019521 0.1064 MDMin: 77 12:24:25 -990.019521 0.0958 MDMin: 78 12:24:26 -990.019521 0.0863 MDMin: 79 12:24:27 -990.019521 0.0783 MDMin: 80 12:24:28 -990.019521 0.0713 MDMin: 81 12:24:28 -990.019520 0.0683 MDMin: 82 12:24:29 -990.019520 0.0669 MDMin: 83 12:24:30 -990.019520 0.0689 MDMin: 84 12:24:31 -990.019520 0.0707 MDMin: 85 12:24:31 -990.019520 0.0735 MDMin: 86 12:24:32 -990.019520 0.0745 MDMin: 87 12:24:33 -990.019520 0.0746 MDMin: 88 12:24:33 -990.019520 0.0730 MDMin: 89 12:24:34 -990.019520 0.0701 MDMin: 90 12:24:35 -990.019520 0.0659 MDMin: 91 12:24:35 -990.019520 0.0616 MDMin: 92 12:24:36 -990.019520 0.0577 MDMin: 93 12:24:37 -990.019520 0.0541 MDMin: 94 12:24:37 -990.019520 0.0509 MDMin: 95 12:24:38 -990.019520 0.0487 MDMin: 96 12:24:39 -990.019520 0.0475 MDMin: 97 12:24:40 -990.019520 0.0474 MDMin: 98 12:24:40 -990.019520 0.0479 MDMin: 99 12:24:41 -990.019520 0.0492 MDMin: 100 12:24:42 -990.019520 0.0505 MDMin: 101 12:24:42 -990.019520 0.0519 MDMin: 102 12:24:43 -990.019520 0.0529 MDMin: 103 12:24:44 -990.019520 0.0535 MDMin: 104 12:24:45 -990.019520 0.0536 MDMin: 105 12:24:46 -990.019520 0.0568 MDMin: 106 12:24:46 -990.019520 0.0780 MDMin: 107 12:24:47 -990.019520 0.1092 MDMin: 108 12:24:48 -990.019520 0.1598 MDMin: 109 12:24:49 -990.019520 0.2443 MDMin: 110 12:24:50 -990.019520 0.4065 MDMin: 111 12:24:50 -990.019520 0.7278 MDMin: 112 12:24:51 -990.019520 1.4092 MDMin: 113 12:24:52 -990.019520 2.5215 MDMin: 114 12:24:52 -990.019520 3.7883 MDMin: 115 12:24:53 -990.019520 4.2297 MDMin: 116 12:24:54 -990.019519 3.0384 MDMin: 117 12:24:54 -990.019519 1.9675 MDMin: 118 12:24:55 -990.019518 1.0128 MDMin: 119 12:24:55 -990.019517 0.4337 MDMin: 120 12:24:55 -990.019516 0.1910 MDMin: 121 12:24:56 -990.019515 0.0835 MDMin: 122 12:24:57 -990.019514 0.0377 MDMin: 123 12:24:58 -990.019514 0.0312 MDMin: 124 12:24:58 -990.019512 0.0563 MDMin: 125 12:24:59 -990.019511 0.0764 MDMin: 126 12:25:00 -990.019511 0.0560 MDMin: 127 12:25:00 -990.019510 0.0277 MDMin: 128 12:25:01 -990.019509 0.0371 MDMin: 129 12:25:01 -990.019508 0.0678 MDMin: 130 12:25:02 -990.019508 0.0771 MDMin: 131 12:25:02 -990.019507 0.0475 MDMin: 132 12:25:03 -990.019507 0.0286 MDMin: 133 12:25:03 -990.019507 0.0423 MDMin: 134 12:25:04 -990.019506 0.0768 MDMin: 135 12:25:05 -990.019506 0.0808 MDMin: 136 12:25:05 -990.019506 0.0460 MDMin: 137 12:25:06 -990.019505 0.0262 MDMin: 138 12:25:07 -990.019505 0.0445 MDMin: 139 12:25:07 -990.019505 0.0821 MDMin: 140 12:25:08 -990.019505 0.0874 MDMin: 141 12:25:08 -990.019505 0.0508 MDMin: 142 12:25:09 -990.019505 0.0309 MDMin: 143 12:25:10 -990.019505 0.0454 MDMin: 144 12:25:10 -990.019505 0.0791 MDMin: 145 12:25:11 -990.019505 0.0880 MDMin: 146 12:25:11 -990.019505 0.0595 MDMin: 147 12:25:12 -990.019505 0.0359 MDMin: 148 12:25:12 -990.019505 0.0439 MDMin: 149 12:25:13 -990.019505 0.0713 MDMin: 150 12:25:14 -990.019505 0.0864 MDMin: 151 12:25:14 -990.019505 0.0706 MDMin: 152 12:25:15 -990.019506 0.0445 MDMin: 153 12:25:15 -990.019506 0.0405 MDMin: 154 12:25:16 -990.019506 0.0612 MDMin: 155 12:25:17 -990.019506 0.0840 MDMin: 156 12:25:17 -990.019506 0.0831 MDMin: 157 12:25:18 -990.019507 0.0590 MDMin: 158 12:25:18 -990.019507 0.0399 MDMin: 159 12:25:19 -990.019507 0.0495 MDMin: 160 12:25:19 -990.019507 0.0756 MDMin: 161 12:25:20 -990.019507 0.0910 MDMin: 162 12:25:20 -990.019508 0.0797 MDMin: 163 12:25:21 -990.019508 0.0546 MDMin: 164 12:25:21 -990.019508 0.0424 MDMin: 165 12:25:22 -990.019508 0.0564 MDMin: 166 12:25:23 -990.019509 0.0818 MDMin: 167 12:25:23 -990.019509 0.0935 MDMin: 168 12:25:24 -990.019509 0.0806 MDMin: 169 12:25:24 -990.019509 0.0574 MDMin: 170 12:25:25 -990.019510 0.0459 MDMin: 171 12:25:25 -990.019510 0.0581 MDMin: 172 12:25:26 -990.019510 0.0816 MDMin: 173 12:25:26 -990.019510 0.0951 MDMin: 174 12:25:27 -990.019511 0.0869 MDMin: 175 12:25:28 -990.019511 0.0642 MDMin: 176 12:25:28 -990.019511 0.0483 MDMin: 177 12:25:29 -990.019511 0.0554 MDMin: 178 12:25:29 -990.019512 0.0780 MDMin: 179 12:25:30 -990.019512 0.0970 MDMin: 180 12:25:31 -990.019512 0.0973 MDMin: 181 12:25:32 -990.019512 0.0789 MDMin: 182 12:25:33 -990.019513 0.0606 MDMin: 183 12:25:34 -990.019513 0.0549 MDMin: 184 12:25:35 -990.019513 0.0667 MDMin: 185 12:25:35 -990.019513 0.0863 MDMin: 186 12:25:36 -990.019514 0.0990 MDMin: 187 12:25:37 -990.019514 0.0960 MDMin: 188 12:25:37 -990.019514 0.0798 MDMin: 189 12:25:37 -990.019514 0.0635 MDMin: 190 12:25:38 -990.019515 0.0594 MDMin: 191 12:25:38 -990.019515 0.0708 MDMin: 192 12:25:39 -990.019515 0.0893 MDMin: 193 12:25:39 -990.019515 0.1025 MDMin: 194 12:25:40 -990.019516 0.1025 MDMin: 195 12:25:40 -990.019516 0.0897 MDMin: 196 12:25:41 -990.019516 0.0738 MDMin: 197 12:25:41 -990.019516 0.0646 MDMin: 198 12:25:41 -990.019516 0.0690 MDMin: 199 12:25:42 -990.019517 0.0842 MDMin: 200 12:25:42 -990.019517 0.1007 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 989.819236 Iterations: 18 Function evaluations: 37 Formation Energy: 2.9845574325687494 Migration Energy: 6.349224130458083 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:25:48 -2365.547817 6.8029 MDMin: 1 12:25:48 -2365.558522 4.7833 MDMin: 2 12:25:49 -2365.570064 2.9409 MDMin: 3 12:25:50 -2365.573671 1.1029 MDMin: 4 12:25:51 -2365.582308 2.0837 MDMin: 5 12:25:52 -2365.583735 0.7218 MDMin: 6 12:25:53 -2365.588120 0.6638 MDMin: 7 12:25:54 -2365.589997 0.7926 MDMin: 8 12:25:54 -2365.592118 0.8710 MDMin: 9 12:25:55 -2365.593993 0.9068 MDMin: 10 12:25:56 -2365.595164 0.8916 MDMin: 11 12:25:57 -2365.596023 0.8503 MDMin: 12 12:25:58 -2365.596852 0.7772 MDMin: 13 12:25:59 -2365.597586 0.6759 MDMin: 14 12:26:00 -2365.598122 0.8648 MDMin: 15 12:26:01 -2365.598613 0.6648 MDMin: 16 12:26:02 -2365.599120 0.5854 MDMin: 17 12:26:02 -2365.599484 0.5165 MDMin: 18 12:26:03 -2365.599760 0.3948 MDMin: 19 12:26:04 -2365.600046 0.5024 MDMin: 20 12:26:04 -2365.600310 0.3923 MDMin: 21 12:26:05 -2365.600506 0.3078 MDMin: 22 12:26:06 -2365.600666 0.2419 MDMin: 23 12:26:06 -2365.600835 0.2227 MDMin: 24 12:26:07 -2365.600994 0.2741 MDMin: 25 12:26:07 -2365.601120 0.1960 MDMin: 26 12:26:08 -2365.601225 0.1602 MDMin: 27 12:26:09 -2365.601335 0.1439 MDMin: 28 12:26:10 -2365.601440 0.1576 MDMin: 29 12:26:11 -2365.601523 0.1340 MDMin: 30 12:26:12 -2365.601595 0.1069 MDMin: 31 12:26:12 -2365.601672 0.1113 MDMin: 32 12:26:13 -2365.601744 0.1099 MDMin: 33 12:26:14 -2365.601801 0.0905 MDMin: 34 12:26:15 -2365.601852 0.0729 MDMin: 35 12:26:16 -2365.601908 0.0780 MDMin: 36 12:26:17 -2365.601961 0.0862 MDMin: 37 12:26:17 -2365.602001 0.0657 MDMin: 38 12:26:18 -2365.602040 0.0562 MDMin: 39 12:26:19 -2365.602086 0.0563 MDMin: 40 12:26:20 -2365.602129 0.0554 MDMin: 41 12:26:21 -2365.602161 0.0405 MDMin: 42 12:26:21 -2365.602197 0.0348 MDMin: 43 12:26:22 -2365.602244 0.0339 MDMin: 44 12:26:23 -2365.602287 0.0321 MDMin: 45 12:26:24 -2365.602320 0.0259 MDMin: 46 12:26:25 -2365.602365 0.0254 MDMin: 47 12:26:26 -2365.602429 0.0257 MDMin: 48 12:26:28 -2365.602475 0.0259 MDMin: 49 12:26:29 -2365.602478 0.0260 MDMin: 50 12:26:29 -2365.602483 0.0308 MDMin: 51 12:26:30 -2365.602488 0.0576 MDMin: 52 12:26:30 -2365.602492 0.1110 MDMin: 53 12:26:31 -2365.602495 0.2496 MDMin: 54 12:26:31 -2365.602499 0.9215 MDMin: 55 12:26:32 -2365.602502 1.6685 MDMin: 56 12:26:33 -2365.602505 9.0297 MDMin: 57 12:26:34 -2365.602505 2.4117 MDMin: 58 12:26:35 -2365.602505 0.5457 MDMin: 59 12:26:36 -2365.602503 1.3144 MDMin: 60 12:26:37 -2365.602501 0.4602 MDMin: 61 12:26:38 -2365.602495 0.6581 MDMin: 62 12:26:38 -2365.602495 0.2599 MDMin: 63 12:26:39 -2365.602492 0.2250 MDMin: 64 12:26:40 -2365.602491 0.0915 MDMin: 65 12:26:41 -2365.602489 0.0478 MDMin: 66 12:26:41 -2365.602489 0.0289 MDMin: 67 12:26:42 -2365.602487 0.0288 MDMin: 68 12:26:43 -2365.602485 0.0294 MDMin: 69 12:26:44 -2365.602484 0.0354 MDMin: 70 12:26:45 -2365.602484 0.0286 MDMin: 71 12:26:46 -2365.602483 0.0285 MDMin: 72 12:26:47 -2365.602482 0.0283 MDMin: 73 12:26:48 -2365.602481 0.0293 MDMin: 74 12:26:49 -2365.602481 0.0280 MDMin: 75 12:26:49 -2365.602480 0.0279 MDMin: 76 12:26:50 -2365.602480 0.0277 MDMin: 77 12:26:51 -2365.602480 0.0275 MDMin: 78 12:26:52 -2365.602480 0.0274 MDMin: 79 12:26:52 -2365.602480 0.0273 MDMin: 80 12:26:53 -2365.602480 0.0270 MDMin: 81 12:26:54 -2365.602480 0.0267 MDMin: 82 12:26:55 -2365.602480 0.0266 MDMin: 83 12:26:55 -2365.602480 0.0265 MDMin: 84 12:26:56 -2365.602481 0.0263 MDMin: 85 12:26:57 -2365.602481 0.0260 MDMin: 86 12:26:58 -2365.602481 0.0258 MDMin: 87 12:26:59 -2365.602482 0.0257 MDMin: 88 12:26:59 -2365.602482 0.0255 MDMin: 89 12:27:00 -2365.602483 0.0252 MDMin: 90 12:27:01 -2365.602483 0.0250 MDMin: 91 12:27:02 -2365.602484 0.0248 MDMin: 92 12:27:03 -2365.602484 0.0247 MDMin: 93 12:27:04 -2365.602485 0.0245 MDMin: 94 12:27:05 -2365.602486 0.0242 MDMin: 95 12:27:05 -2365.602486 0.0240 MDMin: 96 12:27:05 -2365.602486 0.0239 MDMin: 97 12:27:05 -2365.602487 0.0237 MDMin: 98 12:27:05 -2365.602488 0.0234 MDMin: 99 12:27:05 -2365.602489 0.0232 MDMin: 100 12:27:06 -2365.602489 0.0231 MDMin: 101 12:27:06 -2365.602489 0.0229 MDMin: 102 12:27:06 -2365.602490 0.0227 MDMin: 103 12:27:06 -2365.602491 0.0225 MDMin: 104 12:27:06 -2365.602492 0.0225 MDMin: 105 12:27:07 -2365.602492 0.0224 MDMin: 106 12:27:07 -2365.602493 0.0224 MDMin: 107 12:27:07 -2365.602494 0.0223 MDMin: 108 12:27:07 -2365.602494 0.0222 MDMin: 109 12:27:07 -2365.602495 0.0221 MDMin: 110 12:27:07 -2365.602495 0.0221 MDMin: 111 12:27:08 -2365.602496 0.0220 MDMin: 112 12:27:08 -2365.602497 0.0219 MDMin: 113 12:27:09 -2365.602497 0.0219 MDMin: 114 12:27:09 -2365.602498 0.0218 MDMin: 115 12:27:09 -2365.602498 0.0218 MDMin: 116 12:27:10 -2365.602499 0.0217 MDMin: 117 12:27:11 -2365.602500 0.0216 MDMin: 118 12:27:12 -2365.602500 0.0216 MDMin: 119 12:27:13 -2365.602500 0.0215 MDMin: 120 12:27:14 -2365.602501 0.0214 MDMin: 121 12:27:15 -2365.602502 0.0214 MDMin: 122 12:27:16 -2365.602502 0.0213 MDMin: 123 12:27:17 -2365.602503 0.0213 MDMin: 124 12:27:18 -2365.602503 0.0212 MDMin: 125 12:27:18 -2365.602504 0.0211 MDMin: 126 12:27:19 -2365.602504 0.0211 MDMin: 127 12:27:20 -2365.602505 0.0210 MDMin: 128 12:27:21 -2365.602505 0.0210 MDMin: 129 12:27:22 -2365.602506 0.0209 MDMin: 130 12:27:23 -2365.602506 0.0332 MDMin: 131 12:27:23 -2365.602506 0.0416 MDMin: 132 12:27:24 -2365.602507 0.0296 MDMin: 133 12:27:25 -2365.602507 0.0286 MDMin: 134 12:27:26 -2365.602508 0.0540 MDMin: 135 12:27:27 -2365.602508 0.0874 MDMin: 136 12:27:28 -2365.602508 0.0963 MDMin: 137 12:27:29 -2365.602509 0.0737 MDMin: 138 12:27:31 -2365.602509 0.0530 MDMin: 139 12:27:32 -2365.602509 0.0469 MDMin: 140 12:27:33 -2365.602510 0.0616 MDMin: 141 12:27:34 -2365.602510 0.0830 MDMin: 142 12:27:35 -2365.602510 0.0919 MDMin: 143 12:27:37 -2365.602510 0.0807 MDMin: 144 12:27:38 -2365.602511 0.0598 MDMin: 145 12:27:39 -2365.602511 0.0484 MDMin: 146 12:27:40 -2365.602511 0.0576 MDMin: 147 12:27:41 -2365.602512 0.0786 MDMin: 148 12:27:42 -2365.602512 0.0935 MDMin: 149 12:27:42 -2365.602512 0.0905 MDMin: 150 12:27:43 -2365.602512 0.0721 MDMin: 151 12:27:44 -2365.602513 0.0552 MDMin: 152 12:27:46 -2365.602513 0.0537 MDMin: 153 12:27:47 -2365.602513 0.0686 MDMin: 154 12:27:48 -2365.602513 0.0875 MDMin: 155 12:27:49 -2365.602514 0.0963 MDMin: 156 12:27:49 -2365.602514 0.0888 MDMin: 157 12:27:50 -2365.602514 0.0705 MDMin: 158 12:27:52 -2365.602514 0.0558 MDMin: 159 12:27:52 -2365.602514 0.0572 MDMin: 160 12:27:53 -2365.602515 0.0733 MDMin: 161 12:27:54 -2365.602515 0.0921 MDMin: 162 12:27:56 -2365.602515 0.1008 MDMin: 163 12:27:57 -2365.602515 0.0942 MDMin: 164 12:27:58 -2365.602516 0.0766 MDMin: 165 12:28:00 -2365.602516 0.0622 MDMin: 166 12:28:00 -2365.602516 0.0602 MDMin: 167 12:28:01 -2365.602516 0.0719 MDMin: 168 12:28:02 -2365.602516 0.0894 MDMin: 169 12:28:04 -2365.602517 0.1017 MDMin: 170 12:28:05 -2365.602517 0.1020 MDMin: 171 12:28:07 -2365.602517 0.0904 MDMin: 172 12:28:08 -2365.602517 0.0755 MDMin: 173 12:28:08 -2365.602517 0.0653 MDMin: 174 12:28:09 -2365.602517 0.0670 MDMin: 175 12:28:11 -2365.602518 0.0796 MDMin: 176 12:28:12 -2365.602518 0.0955 MDMin: 177 12:28:12 -2365.602518 0.1064 MDMin: 178 12:28:13 -2365.602518 0.1071 MDMin: 179 12:28:15 -2365.602518 0.0977 MDMin: 180 12:28:16 -2365.602518 0.0839 MDMin: 181 12:28:18 -2365.602519 0.0727 MDMin: 182 12:28:19 -2365.602519 0.0708 MDMin: 183 12:28:19 -2365.602519 0.0795 MDMin: 184 12:28:21 -2365.602519 0.0944 MDMin: 185 12:28:22 -2365.602519 0.1083 MDMin: 186 12:28:23 -2365.602519 0.1155 MDMin: 187 12:28:23 -2365.602520 0.1134 MDMin: 188 12:28:25 -2365.602520 0.1034 MDMin: 189 12:28:25 -2365.602520 0.0914 MDMin: 190 12:28:26 -2365.602520 0.0818 MDMin: 191 12:28:27 -2365.602520 0.0793 MDMin: 192 12:28:27 -2365.602520 0.0856 MDMin: 193 12:28:28 -2365.602520 0.0981 MDMin: 194 12:28:28 -2365.602521 0.1118 MDMin: 195 12:28:29 -2365.602521 0.1221 MDMin: 196 12:28:30 -2365.602521 0.1260 MDMin: 197 12:28:31 -2365.602521 0.1225 MDMin: 198 12:28:32 -2365.602521 0.1134 MDMin: 199 12:28:33 -2365.602521 0.1033 MDMin: 200 12:28:34 -2365.602521 0.0950 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2365.233553 Iterations: 17 Function evaluations: 34 Formation Energy: 2.9823320438854353 Migration Energy: 6.51524032087309 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:28:43 -4633.393531 6.7992 MDMin: 1 12:28:44 -4633.404279 4.7837 MDMin: 2 12:28:45 -4633.415883 2.9430 MDMin: 3 12:28:46 -4633.419531 1.1004 MDMin: 4 12:28:47 -4633.428282 2.0900 MDMin: 5 12:28:48 -4633.429734 0.7238 MDMin: 6 12:28:50 -4633.434203 0.6660 MDMin: 7 12:28:51 -4633.436120 0.7946 MDMin: 8 12:28:52 -4633.438289 0.8729 MDMin: 9 12:28:52 -4633.440209 0.9076 MDMin: 10 12:28:53 -4633.441411 0.8919 MDMin: 11 12:28:54 -4633.442296 0.8496 MDMin: 12 12:28:54 -4633.443148 0.7757 MDMin: 13 12:28:55 -4633.443903 0.6739 MDMin: 14 12:28:56 -4633.444456 0.8668 MDMin: 15 12:28:57 -4633.444963 0.6540 MDMin: 16 12:28:58 -4633.445487 0.5768 MDMin: 17 12:28:59 -4633.445864 0.5164 MDMin: 18 12:29:00 -4633.446150 0.3933 MDMin: 19 12:29:01 -4633.446450 0.5015 MDMin: 20 12:29:02 -4633.446727 0.3937 MDMin: 21 12:29:03 -4633.446934 0.3089 MDMin: 22 12:29:03 -4633.447104 0.2420 MDMin: 23 12:29:03 -4633.447282 0.2220 MDMin: 24 12:29:03 -4633.447449 0.2691 MDMin: 25 12:29:03 -4633.447582 0.1934 MDMin: 26 12:29:04 -4633.447695 0.1597 MDMin: 27 12:29:05 -4633.447812 0.1426 MDMin: 28 12:29:06 -4633.447923 0.1503 MDMin: 29 12:29:08 -4633.448013 0.1299 MDMin: 30 12:29:09 -4633.448091 0.1055 MDMin: 31 12:29:10 -4633.448174 0.1086 MDMin: 32 12:29:11 -4633.448251 0.1045 MDMin: 33 12:29:11 -4633.448313 0.0884 MDMin: 34 12:29:12 -4633.448370 0.0729 MDMin: 35 12:29:13 -4633.448431 0.0757 MDMin: 36 12:29:14 -4633.448488 0.0813 MDMin: 37 12:29:15 -4633.448532 0.0648 MDMin: 38 12:29:16 -4633.448575 0.0567 MDMin: 39 12:29:18 -4633.448625 0.0552 MDMin: 40 12:29:19 -4633.448670 0.0528 MDMin: 41 12:29:20 -4633.448706 0.0408 MDMin: 42 12:29:22 -4633.448744 0.0354 MDMin: 43 12:29:23 -4633.448792 0.0334 MDMin: 44 12:29:24 -4633.448836 0.0308 MDMin: 45 12:29:26 -4633.448871 0.0265 MDMin: 46 12:29:27 -4633.448915 0.0253 MDMin: 47 12:29:28 -4633.448976 0.0256 MDMin: 48 12:29:29 -4633.449032 0.0257 MDMin: 49 12:29:31 -4633.449078 0.0258 MDMin: 50 12:29:33 -4633.449087 0.0259 MDMin: 51 12:29:34 -4633.449096 0.0358 MDMin: 52 12:29:36 -4633.449102 0.0588 MDMin: 53 12:29:37 -4633.449106 0.1002 MDMin: 54 12:29:39 -4633.449113 0.2488 MDMin: 55 12:29:40 -4633.449119 1.0048 MDMin: 56 12:29:41 -4633.449125 1.5961 MDMin: 57 12:29:42 -4633.449131 8.9304 MDMin: 58 12:29:43 -4633.449132 2.5327 MDMin: 59 12:29:44 -4633.449133 0.5235 MDMin: 60 12:29:46 -4633.449134 1.3829 MDMin: 61 12:29:47 -4633.449133 0.4606 MDMin: 62 12:29:48 -4633.449130 0.6514 MDMin: 63 12:29:49 -4633.449131 0.2497 MDMin: 64 12:29:51 -4633.449130 0.1970 MDMin: 65 12:29:52 -4633.449129 0.0641 MDMin: 66 12:29:53 -4633.449129 0.0286 MDMin: 67 12:29:54 -4633.449128 0.0286 MDMin: 68 12:29:55 -4633.449127 0.0433 MDMin: 69 12:29:56 -4633.449127 0.0287 MDMin: 70 12:29:57 -4633.449127 0.0284 MDMin: 71 12:29:58 -4633.449126 0.0283 MDMin: 72 12:29:59 -4633.449126 0.0322 MDMin: 73 12:30:01 -4633.449126 0.0286 MDMin: 74 12:30:02 -4633.449126 0.0279 MDMin: 75 12:30:03 -4633.449126 0.0277 MDMin: 76 12:30:04 -4633.449126 0.0275 MDMin: 77 12:30:05 -4633.449127 0.0273 MDMin: 78 12:30:06 -4633.449127 0.0272 MDMin: 79 12:30:07 -4633.449127 0.0271 MDMin: 80 12:30:08 -4633.449128 0.0268 MDMin: 81 12:30:10 -4633.449128 0.0266 MDMin: 82 12:30:11 -4633.449129 0.0265 MDMin: 83 12:30:12 -4633.449129 0.0263 MDMin: 84 12:30:13 -4633.449130 0.0261 MDMin: 85 12:30:15 -4633.449131 0.0258 MDMin: 86 12:30:16 -4633.449131 0.0257 MDMin: 87 12:30:16 -4633.449132 0.0255 MDMin: 88 12:30:18 -4633.449133 0.0254 MDMin: 89 12:30:19 -4633.449134 0.0251 MDMin: 90 12:30:20 -4633.449134 0.0249 MDMin: 91 12:30:22 -4633.449135 0.0247 MDMin: 92 12:30:23 -4633.449136 0.0246 MDMin: 93 12:30:24 -4633.449137 0.0243 MDMin: 94 12:30:25 -4633.449138 0.0241 MDMin: 95 12:30:26 -4633.449138 0.0239 MDMin: 96 12:30:27 -4633.449139 0.0238 MDMin: 97 12:30:28 -4633.449140 0.0236 MDMin: 98 12:30:29 -4633.449141 0.0233 MDMin: 99 12:30:30 -4633.449142 0.0231 MDMin: 100 12:30:31 -4633.449142 0.0230 MDMin: 101 12:30:32 -4633.449143 0.0229 MDMin: 102 12:30:33 -4633.449144 0.0226 MDMin: 103 12:30:34 -4633.449145 0.0225 MDMin: 104 12:30:35 -4633.449146 0.0224 MDMin: 105 12:30:36 -4633.449146 0.0224 MDMin: 106 12:30:38 -4633.449147 0.0223 MDMin: 107 12:30:39 -4633.449148 0.0222 MDMin: 108 12:30:40 -4633.449149 0.0222 MDMin: 109 12:30:41 -4633.449149 0.0221 MDMin: 110 12:30:42 -4633.449150 0.0221 MDMin: 111 12:30:43 -4633.449151 0.0220 MDMin: 112 12:30:44 -4633.449152 0.0219 MDMin: 113 12:30:45 -4633.449152 0.0219 MDMin: 114 12:30:47 -4633.449153 0.0218 MDMin: 115 12:30:48 -4633.449154 0.0217 MDMin: 116 12:30:49 -4633.449155 0.0309 MDMin: 117 12:30:49 -4633.449155 0.0441 MDMin: 118 12:30:50 -4633.449156 0.0331 MDMin: 119 12:30:51 -4633.449156 0.0280 MDMin: 120 12:30:52 -4633.449157 0.0498 MDMin: 121 12:30:53 -4633.449158 0.0893 MDMin: 122 12:30:54 -4633.449158 0.1032 MDMin: 123 12:30:55 -4633.449159 0.0787 MDMin: 124 12:30:57 -4633.449159 0.0546 MDMin: 125 12:30:58 -4633.449159 0.0469 MDMin: 126 12:30:59 -4633.449160 0.0636 MDMin: 127 12:31:00 -4633.449160 0.0877 MDMin: 128 12:31:01 -4633.449161 0.0963 MDMin: 129 12:31:03 -4633.449161 0.0814 MDMin: 130 12:31:04 -4633.449162 0.0585 MDMin: 131 12:31:05 -4633.449162 0.0496 MDMin: 132 12:31:06 -4633.449162 0.0634 MDMin: 133 12:31:07 -4633.449163 0.0863 MDMin: 134 12:31:08 -4633.449163 0.0979 MDMin: 135 12:31:09 -4633.449164 0.0885 MDMin: 136 12:31:10 -4633.449164 0.0658 MDMin: 137 12:31:12 -4633.449164 0.0511 MDMin: 138 12:31:13 -4633.449165 0.0590 MDMin: 139 12:31:14 -4633.449165 0.0814 MDMin: 140 12:31:16 -4633.449166 0.0995 MDMin: 141 12:31:17 -4633.449166 0.0991 MDMin: 142 12:31:18 -4633.449166 0.0805 MDMin: 143 12:31:19 -4633.449167 0.0620 MDMin: 144 12:31:20 -4633.449167 0.0568 MDMin: 145 12:31:22 -4633.449167 0.0693 MDMin: 146 12:31:23 -4633.449168 0.0892 MDMin: 147 12:31:24 -4633.449168 0.1015 MDMin: 148 12:31:25 -4633.449168 0.0977 MDMin: 149 12:31:27 -4633.449169 0.0807 MDMin: 150 12:31:28 -4633.449169 0.0641 MDMin: 151 12:31:29 -4633.449169 0.0606 MDMin: 152 12:31:31 -4633.449170 0.0730 MDMin: 153 12:31:32 -4633.449170 0.0920 MDMin: 154 12:31:33 -4633.449170 0.1047 MDMin: 155 12:31:34 -4633.449171 0.1034 MDMin: 156 12:31:36 -4633.449171 0.0891 MDMin: 157 12:31:37 -4633.449171 0.0730 MDMin: 158 12:31:38 -4633.449171 0.0649 MDMin: 159 12:31:39 -4633.449172 0.0710 MDMin: 160 12:31:40 -4633.449172 0.0871 MDMin: 161 12:31:42 -4633.449172 0.1031 MDMin: 162 12:31:43 -4633.449172 0.1100 MDMin: 163 12:31:44 -4633.449173 0.1044 MDMin: 164 12:31:45 -4633.449173 0.0899 MDMin: 165 12:31:46 -4633.449173 0.0759 MDMin: 166 12:31:47 -4633.449173 0.0705 MDMin: 167 12:31:48 -4633.449174 0.0774 MDMin: 168 12:31:49 -4633.449174 0.0926 MDMin: 169 12:31:51 -4633.449174 0.1078 MDMin: 170 12:31:51 -4633.449174 0.1159 MDMin: 171 12:31:52 -4633.449175 0.1134 MDMin: 172 12:31:54 -4633.449175 0.1021 MDMin: 173 12:31:55 -4633.449175 0.0887 MDMin: 174 12:31:56 -4633.449175 0.0794 MDMin: 175 12:31:57 -4633.449175 0.0794 MDMin: 176 12:31:58 -4633.449176 0.0891 MDMin: 177 12:32:00 -4633.449176 0.1039 MDMin: 178 12:32:01 -4633.449176 0.1175 MDMin: 179 12:32:02 -4633.449176 0.1247 MDMin: 180 12:32:03 -4633.449176 0.1233 MDMin: 181 12:32:04 -4633.449177 0.1144 MDMin: 182 12:32:05 -4633.449177 0.1024 MDMin: 183 12:32:06 -4633.449177 0.0920 MDMin: 184 12:32:08 -4633.449177 0.0879 MDMin: 185 12:32:09 -4633.449177 0.0925 MDMin: 186 12:32:10 -4633.449177 0.1040 MDMin: 187 12:32:11 -4633.449178 0.1185 MDMin: 188 12:32:12 -4633.449178 0.1314 MDMin: 189 12:32:13 -4633.449178 0.1391 MDMin: 190 12:32:14 -4633.449178 0.1399 MDMin: 191 12:32:16 -4633.449178 0.1343 MDMin: 192 12:32:17 -4633.449178 0.1243 MDMin: 193 12:32:18 -4633.449179 0.1149 MDMin: 194 12:32:19 -4633.449179 0.1080 MDMin: 195 12:32:20 -4633.449179 0.1060 MDMin: 196 12:32:21 -4633.449179 0.1102 MDMin: 197 12:32:22 -4633.449179 0.1197 MDMin: 198 12:32:23 -4633.449179 0.1324 MDMin: 199 12:32:25 -4633.449180 0.1455 MDMin: 200 12:32:26 -4633.449180 0.1567 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4633.255595 Iterations: 18 Function evaluations: 37 Formation Energy: 2.981584431894589 Migration Energy: 6.338935163180395 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 6.349224130458083, 2.9845574325687494] [4, 6.51524032087309, 2.9823320438854353] [5, 6.338935163180395, 2.981584431894589] [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: [6.349224130458083, 6.51524032087309] Fitting Results: (array([ 6.63638727, -7.75340478]), 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: [6.51524032087309, 6.338935163180395] Fitting Results: (array([ 6.15395926, 23.12198789]), 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: [6.349224130458083, 6.51524032087309, 6.338935163180395] Fitting Results: (array([ 6.4295609 , -1.40587248]), array([0.01868773]), 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: [2.9845574325687494, 2.9823320438854353] Fitting Results: (array([2.98070811, 0.10393167]), 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: [2.9823320438854353, 2.981584431894589] Fitting Results: (array([2.98080005, 0.09804747]), 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: [2.9845574325687494, 2.9823320438854353, 2.981584431894589] Fitting Results: (array([2.98074753, 0.10272196]), array([6.78742914e-10]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [6.153959260027399, 0.2756016410506321] Vacancy Formation Energy: [2.9808000521009137, 5.2523799491943635e-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" 6.153959260027399 "source-unit" "eV" "source-std-uncert-value" 0.2756016410506321 } "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" 5.425452426075935 "source-unit" "angstrom" } "host-b" { "source-value" 5.425452426075935 "source-unit" "angstrom" } "host-c" { "source-value" 5.425452426075935 "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" 2.9808000521009137 "source-unit" "eV" "source-std-uncert-value" 5.2523799491943635e-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" 5.425452426075935 "source-unit" "angstrom" } "host-b" { "source-value" 5.425452426075935 "source-unit" "angstrom" } "host-c" { "source-value" 5.425452426075935 "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" -37.17778670358045 "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" 5.425452426075935 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.425452426075935 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.425452426075935 "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" ] } } ]