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: Mo MEAM_LAMMPS_LeeBaskesKim_2001_Mo__MO_805823015127_001 bcc [3.1465589553117748] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:50:40 -1690.838377 1.9289 MDMin: 1 16:50:40 -1691.047934 1.0942 MDMin: 2 16:50:40 -1691.331834 0.4107 MDMin: 3 16:50:40 -1691.393708 1.0717 MDMin: 4 16:50:40 -1691.411030 3.0823 MDMin: 5 16:50:40 -1691.420029 0.5059 MDMin: 6 16:50:41 -1691.423548 0.3745 MDMin: 7 16:50:42 -1691.428303 0.1856 MDMin: 8 16:50:42 -1691.431370 0.1622 MDMin: 9 16:50:42 -1691.432091 0.1540 MDMin: 10 16:50:42 -1691.433663 0.1297 MDMin: 11 16:50:43 -1691.434733 0.1130 MDMin: 12 16:50:43 -1691.435337 0.1029 MDMin: 13 16:50:45 -1691.436029 0.0896 MDMin: 14 16:50:46 -1691.436721 0.0749 MDMin: 15 16:50:47 -1691.437166 0.0837 MDMin: 16 16:50:47 -1691.437442 0.0914 MDMin: 17 16:50:48 -1691.437762 0.1017 MDMin: 18 16:50:49 -1691.438080 0.1135 MDMin: 19 16:50:49 -1691.438283 0.1214 MDMin: 20 16:50:50 -1691.438393 0.1254 MDMin: 21 16:50:50 -1691.438508 0.1286 MDMin: 22 16:50:51 -1691.438618 0.1290 MDMin: 23 16:50:52 -1691.438679 0.1260 MDMin: 24 16:50:52 -1691.438700 0.1222 MDMin: 25 16:50:53 -1691.438710 0.1059 MDMin: 26 16:50:53 -1691.438700 0.0619 MDMin: 27 16:50:54 -1691.438668 0.0565 MDMin: 28 16:50:55 -1691.438634 0.0379 MDMin: 29 16:50:55 -1691.438582 0.0352 MDMin: 30 16:50:56 -1691.438503 0.0268 MDMin: 31 16:50:56 -1691.438422 0.0243 MDMin: 32 16:50:57 -1691.438364 0.0189 MDMin: 33 16:50:57 -1691.438289 0.0173 MDMin: 34 16:50:58 -1691.438191 0.0164 MDMin: 35 16:50:58 -1691.438113 0.0164 MDMin: 36 16:50:59 -1691.438069 0.0165 MDMin: 37 16:51:01 -1691.438019 0.0164 MDMin: 38 16:51:01 -1691.437968 0.0164 MDMin: 39 16:51:02 -1691.437945 0.0163 MDMin: 40 16:51:04 -1691.437943 0.0162 MDMin: 41 16:51:05 -1691.437950 0.0161 MDMin: 42 16:51:07 -1691.437976 0.0159 MDMin: 43 16:51:08 -1691.438015 0.0157 MDMin: 44 16:51:08 -1691.438041 0.0156 MDMin: 45 16:51:09 -1691.438076 0.0154 MDMin: 46 16:51:10 -1691.438120 0.0152 MDMin: 47 16:51:11 -1691.438149 0.0150 MDMin: 48 16:51:12 -1691.438154 0.0149 MDMin: 49 16:51:13 -1691.438150 0.0147 MDMin: 50 16:51:14 -1691.438124 0.0145 MDMin: 51 16:51:14 -1691.438070 0.0143 MDMin: 52 16:51:15 -1691.438019 0.0142 MDMin: 53 16:51:16 -1691.437960 0.0141 MDMin: 54 16:51:16 -1691.437860 0.0139 MDMin: 55 16:51:16 -1691.437735 0.0136 MDMin: 56 16:51:17 -1691.437652 0.0135 MDMin: 57 16:51:18 -1691.437590 0.0134 MDMin: 58 16:51:19 -1691.437500 0.0132 MDMin: 59 16:51:21 -1691.437408 0.0130 MDMin: 60 16:51:23 -1691.437366 0.0129 MDMin: 61 16:51:24 -1691.437358 0.0127 MDMin: 62 16:51:25 -1691.437362 0.0126 MDMin: 63 16:51:25 -1691.437395 0.0124 MDMin: 64 16:51:26 -1691.437456 0.0123 MDMin: 65 16:51:27 -1691.437506 0.0122 MDMin: 66 16:51:28 -1691.437562 0.0121 MDMin: 67 16:51:29 -1691.437641 0.0124 MDMin: 68 16:51:29 -1691.437715 0.0127 MDMin: 69 16:51:30 -1691.437750 0.0130 MDMin: 70 16:51:31 -1691.437766 0.0131 MDMin: 71 16:51:31 -1691.437771 0.0134 MDMin: 72 16:51:32 -1691.437741 0.0136 MDMin: 73 16:51:34 -1691.437689 0.0138 MDMin: 74 16:51:34 -1691.437640 0.0139 MDMin: 75 16:51:36 -1691.437546 0.0141 MDMin: 76 16:51:37 -1691.437397 0.0143 MDMin: 77 16:51:38 -1691.437279 0.0144 MDMin: 78 16:51:39 -1691.437220 0.0145 MDMin: 79 16:51:39 -1691.437120 0.0146 MDMin: 80 16:51:41 -1691.437003 0.0147 MDMin: 81 16:51:41 -1691.436948 0.0149 MDMin: 82 16:51:42 -1691.436952 0.0149 MDMin: 83 16:51:43 -1691.436971 0.0150 MDMin: 84 16:51:44 -1691.437018 0.0150 MDMin: 85 16:51:45 -1691.437108 0.0151 MDMin: 86 16:51:46 -1691.437196 0.0150 MDMin: 87 16:51:47 -1691.437247 0.0151 MDMin: 88 16:51:48 -1691.437313 0.0150 MDMin: 89 16:51:49 -1691.437385 0.0150 MDMin: 90 16:51:50 -1691.437415 0.0149 MDMin: 91 16:51:52 -1691.437410 0.0150 MDMin: 92 16:51:53 -1691.437386 0.0148 MDMin: 93 16:51:54 -1691.437320 0.0147 MDMin: 94 16:51:55 -1691.437222 0.0145 MDMin: 95 16:51:56 -1691.437155 0.0145 MDMin: 96 16:51:57 -1691.437063 0.0143 MDMin: 97 16:51:58 -1691.436925 0.0140 MDMin: 98 16:51:59 -1691.436800 0.0138 MDMin: 99 16:51:59 -1691.436740 0.0136 MDMin: 100 16:52:00 -1691.436689 0.0134 MDMin: 101 16:52:01 -1691.436642 0.0132 MDMin: 102 16:52:02 -1691.436630 0.0132 MDMin: 103 16:52:03 -1691.436656 0.0132 MDMin: 104 16:52:04 -1691.436693 0.0131 MDMin: 105 16:52:05 -1691.436752 0.0130 MDMin: 106 16:52:05 -1691.436835 0.0129 MDMin: 107 16:52:06 -1691.436911 0.0128 MDMin: 108 16:52:07 -1691.436958 0.0128 MDMin: 109 16:52:08 -1691.436998 0.0127 MDMin: 110 16:52:09 -1691.437027 0.0125 MDMin: 111 16:52:09 -1691.437023 0.0124 MDMin: 112 16:52:11 -1691.436995 0.0123 MDMin: 113 16:52:11 -1691.436949 0.0122 MDMin: 114 16:52:12 -1691.436864 0.0120 MDMin: 115 16:52:13 -1691.436757 0.0119 MDMin: 116 16:52:14 -1691.436672 0.0118 MDMin: 117 16:52:15 -1691.436581 0.0141 MDMin: 118 16:52:15 -1691.436463 0.0191 MDMin: 119 16:52:15 -1691.436352 0.0286 MDMin: 120 16:52:16 -1691.436282 0.0452 MDMin: 121 16:52:16 -1691.436238 0.0831 MDMin: 122 16:52:16 -1691.436215 0.2204 MDMin: 123 16:52:17 -1691.436216 0.1097 MDMin: 124 16:52:17 -1691.436241 0.0715 MDMin: 125 16:52:18 -1691.436255 0.0347 MDMin: 126 16:52:19 -1691.436269 0.0306 MDMin: 127 16:52:19 -1691.436308 0.0226 MDMin: 128 16:52:20 -1691.436369 0.0279 MDMin: 129 16:52:21 -1691.436387 0.0335 MDMin: 130 16:52:22 -1691.436393 0.0142 MDMin: 131 16:52:22 -1691.436398 0.0133 MDMin: 132 16:52:23 -1691.436395 0.0122 MDMin: 133 16:52:24 -1691.436374 0.0251 MDMin: 134 16:52:24 -1691.436355 0.0106 MDMin: 135 16:52:25 -1691.436335 0.0100 MDMin: 136 16:52:27 -1691.436278 0.0093 MDMin: 137 16:52:28 -1691.436175 0.0180 MDMin: 138 16:52:28 -1691.436119 0.0175 MDMin: 139 16:52:30 -1691.436083 0.0096 MDMin: 140 16:52:30 -1691.436027 0.0088 MDMin: 141 16:52:31 -1691.435923 0.0093 MDMin: 142 16:52:32 -1691.435845 0.0138 MDMin: 143 16:52:34 -1691.435806 0.0090 MDMin: 144 16:52:35 -1691.435772 0.0086 MDMin: 145 16:52:36 -1691.435694 0.0085 MDMin: 146 16:52:37 -1691.435614 0.0116 MDMin: 147 16:52:38 -1691.435585 0.0127 MDMin: 148 16:52:38 -1691.435572 0.0089 MDMin: 149 16:52:38 -1691.435546 0.0087 MDMin: 150 16:52:38 -1691.435523 0.0100 MDMin: 151 16:52:38 -1691.435520 0.0149 MDMin: 152 16:52:39 -1691.435521 0.0098 MDMin: 153 16:52:40 -1691.435523 0.0098 MDMin: 154 16:52:41 -1691.435528 0.0116 MDMin: 155 16:52:42 -1691.435530 0.0130 MDMin: 156 16:52:42 -1691.435528 0.0118 MDMin: 157 16:52:43 -1691.435522 0.0126 MDMin: 158 16:52:44 -1691.435502 0.0159 MDMin: 159 16:52:44 -1691.434257 0.9277 MDMin: 160 16:52:46 -1691.436761 0.6469 MDMin: 161 16:52:47 -1691.436808 0.4788 MDMin: 162 16:52:48 -1691.436879 0.0767 MDMin: 163 16:52:49 -1691.436814 0.1779 MDMin: 164 16:52:51 -1691.436784 0.0463 MDMin: 165 16:52:53 -1691.436653 0.0281 MDMin: 166 16:52:54 -1691.436625 0.0173 MDMin: 167 16:52:55 -1691.436533 0.0262 MDMin: 168 16:52:55 -1691.436504 0.0135 MDMin: 169 16:52:56 -1691.436477 0.0210 MDMin: 170 16:52:57 -1691.436550 0.0146 MDMin: 171 16:52:58 -1691.436791 0.0704 MDMin: 172 16:53:00 -1691.436979 0.0595 MDMin: 173 16:53:02 -1691.437039 0.0235 MDMin: 174 16:53:02 -1691.437234 0.0476 MDMin: 175 16:53:03 -1691.437386 0.0476 MDMin: 176 16:53:03 -1691.437479 0.0390 MDMin: 177 16:53:04 -1691.437547 0.0297 MDMin: 178 16:53:05 -1691.437601 0.0530 MDMin: 179 16:53:06 -1691.437598 0.0570 MDMin: 180 16:53:07 -1691.437573 0.0242 MDMin: 181 16:53:07 -1691.437517 0.0174 MDMin: 182 16:53:08 -1691.437397 0.0465 MDMin: 183 16:53:09 -1691.437298 0.0590 MDMin: 184 16:53:10 -1691.437263 0.0144 MDMin: 185 16:53:11 -1691.437179 0.0241 MDMin: 186 16:53:11 -1691.437111 0.0484 MDMin: 187 16:53:12 -1691.437118 0.0967 MDMin: 188 16:53:12 -1691.437152 0.0509 MDMin: 189 16:53:13 -1691.437200 0.0171 MDMin: 190 16:53:14 -1691.437303 0.0239 MDMin: 191 16:53:15 -1691.437480 0.0664 MDMin: 192 16:53:16 -1691.437615 0.0741 MDMin: 193 16:53:17 -1691.437670 0.0199 MDMin: 194 16:53:17 -1691.437788 0.0278 MDMin: 195 16:53:18 -1691.437917 0.0527 MDMin: 196 16:53:19 -1691.437962 0.0613 MDMin: 197 16:53:21 -1691.437966 0.0149 MDMin: 198 16:53:22 -1691.437962 0.0156 MDMin: 199 16:53:24 -1691.437923 0.0256 MDMin: 200 16:53:24 -1691.437866 0.0316 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1691.513942 Iterations: 15 Function evaluations: 30 Formation Energy: 3.096443769170719 Migration Energy: 1.0796140303700668 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:53:27 -2930.260371 1.8688 MDMin: 1 16:53:28 -2930.470415 1.0748 MDMin: 2 16:53:29 -2930.754492 0.4042 MDMin: 3 16:53:30 -2930.818641 1.3151 MDMin: 4 16:53:31 -2930.835574 1.6594 MDMin: 5 16:53:31 -2930.845536 0.3685 MDMin: 6 16:53:33 -2930.848951 0.2292 MDMin: 7 16:53:34 -2930.852540 0.1445 MDMin: 8 16:53:36 -2930.854330 0.1191 MDMin: 9 16:53:37 -2930.855366 0.1021 MDMin: 10 16:53:38 -2930.856891 0.0725 MDMin: 11 16:53:38 -2930.858344 0.0687 MDMin: 12 16:53:39 -2930.858990 0.0663 MDMin: 13 16:53:41 -2930.859435 0.0644 MDMin: 14 16:53:42 -2930.860195 0.0600 MDMin: 15 16:53:43 -2930.861038 0.0535 MDMin: 16 16:53:44 -2930.861443 0.0502 MDMin: 17 16:53:45 -2930.861598 0.0489 MDMin: 18 16:53:46 -2930.861977 0.0448 MDMin: 19 16:53:47 -2930.862417 0.0383 MDMin: 20 16:53:48 -2930.862684 0.0328 MDMin: 21 16:53:49 -2930.862726 0.0315 MDMin: 22 16:53:50 -2930.862771 0.0296 MDMin: 23 16:53:51 -2930.862816 0.0304 MDMin: 24 16:53:52 -2930.862816 0.0346 MDMin: 25 16:53:54 -2930.862792 0.0372 MDMin: 26 16:53:54 -2930.862768 0.0391 MDMin: 27 16:53:55 -2930.862711 0.0433 MDMin: 28 16:53:56 -2930.862604 0.0501 MDMin: 29 16:53:57 -2930.862489 0.0571 MDMin: 30 16:53:57 -2930.862440 0.0602 MDMin: 31 16:53:58 -2930.862378 0.0642 MDMin: 32 16:54:00 -2930.862279 0.0708 MDMin: 33 16:54:01 -2930.862176 0.0780 MDMin: 34 16:54:02 -2930.862125 0.0822 MDMin: 35 16:54:03 -2930.862096 0.0848 MDMin: 36 16:54:04 -2930.862052 0.0888 MDMin: 37 16:54:05 -2930.862009 0.0925 MDMin: 38 16:54:06 -2930.861997 0.0936 MDMin: 39 16:54:07 -2930.861998 0.0934 MDMin: 40 16:54:08 -2930.862004 0.0922 MDMin: 41 16:54:09 -2930.862018 0.0883 MDMin: 42 16:54:10 -2930.862032 0.0686 MDMin: 43 16:54:11 -2930.862035 0.0531 MDMin: 44 16:54:12 -2930.862034 0.0380 MDMin: 45 16:54:13 -2930.862020 0.0287 MDMin: 46 16:54:13 -2930.861982 0.0218 MDMin: 47 16:54:14 -2930.861948 0.0192 MDMin: 48 16:54:15 -2930.861908 0.0170 MDMin: 49 16:54:16 -2930.861829 0.0142 MDMin: 50 16:54:16 -2930.861712 0.0145 MDMin: 51 16:54:17 -2930.861628 0.0145 MDMin: 52 16:54:18 -2930.861579 0.0146 MDMin: 53 16:54:18 -2930.861476 0.0146 MDMin: 54 16:54:19 -2930.861328 0.0145 MDMin: 55 16:54:19 -2930.861225 0.0144 MDMin: 56 16:54:19 -2930.861209 0.0144 MDMin: 57 16:54:20 -2930.861193 0.0143 MDMin: 58 16:54:20 -2930.861192 0.0142 MDMin: 59 16:54:22 -2930.861234 0.0144 MDMin: 60 16:54:24 -2930.861269 0.0145 MDMin: 61 16:54:25 -2930.861300 0.0145 MDMin: 62 16:54:26 -2930.861362 0.0146 MDMin: 63 16:54:27 -2930.861444 0.0148 MDMin: 64 16:54:28 -2930.861484 0.0148 MDMin: 65 16:54:28 -2930.861487 0.0149 MDMin: 66 16:54:29 -2930.861480 0.0149 MDMin: 67 16:54:30 -2930.861416 0.0149 MDMin: 68 16:54:31 -2930.861214 0.0146 MDMin: 69 16:54:32 -2930.860968 0.0157 MDMin: 70 16:54:32 -2930.860935 0.0150 MDMin: 71 16:54:33 -2930.860814 0.0139 MDMin: 72 16:54:34 -2930.860778 0.0150 MDMin: 73 16:54:35 -2930.860771 0.0143 MDMin: 74 16:54:35 -2930.860776 0.0142 MDMin: 75 16:54:36 -2930.860837 0.0136 MDMin: 76 16:54:37 -2930.860956 0.0140 MDMin: 77 16:54:38 -2930.861031 0.0133 MDMin: 78 16:54:39 -2930.861115 0.0133 MDMin: 79 16:54:40 -2930.861247 0.0131 MDMin: 80 16:54:41 -2930.861386 0.0131 MDMin: 81 16:54:42 -2930.861451 0.0130 MDMin: 82 16:54:43 -2930.861477 0.0130 MDMin: 83 16:54:44 -2930.861504 0.0129 MDMin: 84 16:54:44 -2930.861487 0.0128 MDMin: 85 16:54:45 -2930.861417 0.0127 MDMin: 86 16:54:46 -2930.861377 0.0127 MDMin: 87 16:54:46 -2930.861265 0.0125 MDMin: 88 16:54:46 -2930.861062 0.0123 MDMin: 89 16:54:47 -2930.860836 0.0115 MDMin: 90 16:54:47 -2930.860797 0.0387 MDMin: 91 16:54:47 -2930.860857 0.0299 MDMin: 92 16:54:47 -2930.860894 0.0113 MDMin: 93 16:54:48 -2930.861015 0.0117 MDMin: 94 16:54:48 -2930.861238 0.0107 MDMin: 95 16:54:48 -2930.861482 0.0383 MDMin: 96 16:54:49 -2930.861579 0.0167 MDMin: 97 16:54:50 -2930.861638 0.0104 MDMin: 98 16:54:51 -2930.861756 0.0108 MDMin: 99 16:54:52 -2930.861877 0.0162 MDMin: 100 16:54:52 -2930.861915 0.0159 MDMin: 101 16:54:54 -2930.861928 0.0100 MDMin: 102 16:54:55 -2930.861945 0.0105 MDMin: 103 16:54:56 -2930.861936 0.0122 MDMin: 104 16:54:56 -2930.861904 0.0138 MDMin: 105 16:54:58 -2930.861880 0.0095 MDMin: 106 16:54:59 -2930.861830 0.0100 MDMin: 107 16:55:00 -2930.861737 0.0090 MDMin: 108 16:55:00 -2930.861667 0.0112 MDMin: 109 16:55:02 -2930.861626 0.0089 MDMin: 110 16:55:02 -2930.861576 0.0095 MDMin: 111 16:55:03 -2930.861487 0.0088 MDMin: 112 16:55:04 -2930.861420 0.0102 MDMin: 113 16:55:05 -2930.861389 0.0087 MDMin: 114 16:55:05 -2930.861370 0.0091 MDMin: 115 16:55:06 -2930.861338 0.0088 MDMin: 116 16:55:07 -2930.861327 0.0102 MDMin: 117 16:55:08 -2930.861341 0.0115 MDMin: 118 16:55:09 -2930.861359 0.0086 MDMin: 119 16:55:09 -2930.861396 0.0092 MDMin: 120 16:55:10 -2930.861466 0.0096 MDMin: 121 16:55:11 -2930.861531 0.0127 MDMin: 122 16:55:12 -2930.861578 0.0079 MDMin: 123 16:55:13 -2930.861640 0.0096 MDMin: 124 16:55:14 -2930.861736 0.0084 MDMin: 125 16:55:15 -2930.861816 0.0123 MDMin: 126 16:55:16 -2930.861865 0.0075 MDMin: 127 16:55:17 -2930.861914 0.0103 MDMin: 128 16:55:17 -2930.861980 0.0087 MDMin: 129 16:55:18 -2930.862026 0.0111 MDMin: 130 16:55:19 -2930.862044 0.0091 MDMin: 131 16:55:19 -2930.862052 0.0119 MDMin: 132 16:55:21 -2930.862048 0.0123 MDMin: 133 16:55:22 -2930.861265 1.2856 MDMin: 134 16:55:23 -2930.863544 0.5759 MDMin: 135 16:55:24 -2930.863554 0.5129 MDMin: 136 16:55:24 -2930.863519 0.2604 MDMin: 137 16:55:24 -2930.863329 0.4141 MDMin: 138 16:55:25 -2930.863305 0.0713 MDMin: 139 16:55:27 -2930.863220 0.2162 MDMin: 140 16:55:28 -2930.863182 0.0786 MDMin: 141 16:55:28 -2930.863200 0.0669 MDMin: 142 16:55:29 -2930.863319 0.0921 MDMin: 143 16:55:30 -2930.863377 0.0258 MDMin: 144 16:55:30 -2930.863516 0.0277 MDMin: 145 16:55:31 -2930.863662 0.0379 MDMin: 146 16:55:32 -2930.863749 0.0202 MDMin: 147 16:55:33 -2930.863829 0.0141 MDMin: 148 16:55:34 -2930.863916 0.0197 MDMin: 149 16:55:34 -2930.863969 0.0247 MDMin: 150 16:55:35 -2930.863978 0.0157 MDMin: 151 16:55:36 -2930.863966 0.0143 MDMin: 152 16:55:37 -2930.863923 0.0146 MDMin: 153 16:55:37 -2930.863846 0.0184 MDMin: 154 16:55:38 -2930.863776 0.0146 MDMin: 155 16:55:39 -2930.863701 0.0147 MDMin: 156 16:55:40 -2930.863595 0.0147 MDMin: 157 16:55:41 -2930.863488 0.0158 MDMin: 158 16:55:42 -2930.863429 0.0147 MDMin: 159 16:55:43 -2930.863393 0.0151 MDMin: 160 16:55:43 -2930.863369 0.0148 MDMin: 161 16:55:44 -2930.863381 0.0180 MDMin: 162 16:55:45 -2930.863430 0.0233 MDMin: 163 16:55:47 -2930.863488 0.0166 MDMin: 164 16:55:47 -2930.863569 0.0173 MDMin: 165 16:55:48 -2930.863679 0.0230 MDMin: 166 16:55:49 -2930.863785 0.0328 MDMin: 167 16:55:50 -2930.863856 0.0261 MDMin: 168 16:55:51 -2930.863915 0.0213 MDMin: 169 16:55:51 -2930.863966 0.0260 MDMin: 170 16:55:52 -2930.863985 0.0389 MDMin: 171 16:55:53 -2930.863970 0.0316 MDMin: 172 16:55:55 -2930.863937 0.0205 MDMin: 173 16:55:55 -2930.863871 0.0247 MDMin: 174 16:55:57 -2930.863773 0.0417 MDMin: 175 16:55:57 -2930.863693 0.0345 MDMin: 176 16:55:58 -2930.863623 0.0173 MDMin: 177 16:55:59 -2930.863523 0.0216 MDMin: 178 16:56:00 -2930.863423 0.0442 MDMin: 179 16:56:01 -2930.863376 0.0468 MDMin: 180 16:56:02 -2930.863360 0.0194 MDMin: 181 16:56:03 -2930.863358 0.0234 MDMin: 182 16:56:04 -2930.863392 0.0500 MDMin: 183 16:56:05 -2930.863453 0.0619 MDMin: 184 16:56:06 -2930.863504 0.0250 MDMin: 185 16:56:07 -2930.863577 0.0284 MDMin: 186 16:56:08 -2930.863662 0.0557 MDMin: 187 16:56:08 -2930.863715 0.0619 MDMin: 188 16:56:09 -2930.863734 0.0183 MDMin: 189 16:56:10 -2930.863745 0.0295 MDMin: 190 16:56:11 -2930.863726 0.0310 MDMin: 191 16:56:12 -2930.863693 0.0392 MDMin: 192 16:56:13 -2930.863657 0.0141 MDMin: 193 16:56:13 -2930.863592 0.0281 MDMin: 194 16:56:14 -2930.863511 0.0244 MDMin: 195 16:56:15 -2930.863451 0.0285 MDMin: 196 16:56:15 -2930.863398 0.0167 MDMin: 197 16:56:16 -2930.863320 0.0227 MDMin: 198 16:56:17 -2930.863245 0.0206 MDMin: 199 16:56:17 -2930.863200 0.0227 MDMin: 200 16:56:18 -2930.863165 0.0200 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2930.851855 Iterations: 15 Function evaluations: 30 Formation Energy: 3.094464693952432 Migration Energy: 1.1636806012306806 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:56:20 -4660.001090 1.8527 MDMin: 1 16:56:20 -4660.211239 1.0699 MDMin: 2 16:56:21 -4660.495430 0.4027 MDMin: 3 16:56:22 -4660.560541 1.4297 MDMin: 4 16:56:23 -4660.577107 1.1428 MDMin: 5 16:56:24 -4660.587490 0.2805 MDMin: 6 16:56:25 -4660.590849 0.1550 MDMin: 7 16:56:26 -4660.593662 0.1046 MDMin: 8 16:56:27 -4660.595329 0.0814 MDMin: 9 16:56:27 -4660.596799 0.0713 MDMin: 10 16:56:28 -4660.598208 0.0703 MDMin: 11 16:56:28 -4660.599245 0.0679 MDMin: 12 16:56:29 -4660.599929 0.0656 MDMin: 13 16:56:30 -4660.600622 0.0624 MDMin: 14 16:56:31 -4660.601312 0.0583 MDMin: 15 16:56:32 -4660.601805 0.0550 MDMin: 16 16:56:33 -4660.602148 0.0526 MDMin: 17 16:56:34 -4660.602530 0.0494 MDMin: 18 16:56:35 -4660.602912 0.0458 MDMin: 19 16:56:36 -4660.603164 0.0431 MDMin: 20 16:56:37 -4660.603327 0.0412 MDMin: 21 16:56:38 -4660.603511 0.0385 MDMin: 22 16:56:38 -4660.603685 0.0353 MDMin: 23 16:56:39 -4660.603780 0.0330 MDMin: 24 16:56:40 -4660.603825 0.0314 MDMin: 25 16:56:41 -4660.603869 0.0291 MDMin: 26 16:56:42 -4660.603890 0.0263 MDMin: 27 16:56:43 -4660.603876 0.0305 MDMin: 28 16:56:44 -4660.603855 0.0339 MDMin: 29 16:56:45 -4660.603812 0.0393 MDMin: 30 16:56:46 -4660.603737 0.0477 MDMin: 31 16:56:47 -4660.603657 0.0559 MDMin: 32 16:56:49 -4660.603604 0.0613 MDMin: 33 16:56:50 -4660.603536 0.0684 MDMin: 34 16:56:50 -4660.603439 0.0785 MDMin: 35 16:56:51 -4660.603345 0.0887 MDMin: 36 16:56:52 -4660.603285 0.0955 MDMin: 37 16:56:52 -4660.603231 0.1016 MDMin: 38 16:56:53 -4660.603162 0.1092 MDMin: 39 16:56:54 -4660.603093 0.1161 MDMin: 40 16:56:55 -4660.603049 0.1197 MDMin: 41 16:56:55 -4660.603018 0.1214 MDMin: 42 16:56:56 -4660.602981 0.1219 MDMin: 43 16:56:57 -4660.602941 0.1198 MDMin: 44 16:56:58 -4660.602912 0.1160 MDMin: 45 16:56:59 -4660.602891 0.1124 MDMin: 46 16:57:00 -4660.602864 0.1066 MDMin: 47 16:57:01 -4660.602824 0.0962 MDMin: 48 16:57:02 -4660.602783 0.0647 MDMin: 49 16:57:03 -4660.602753 0.0459 MDMin: 50 16:57:03 -4660.602706 0.0322 MDMin: 51 16:57:05 -4660.602630 0.0250 MDMin: 52 16:57:06 -4660.602552 0.0167 MDMin: 53 16:57:07 -4660.602502 0.0166 MDMin: 54 16:57:08 -4660.602426 0.0165 MDMin: 55 16:57:10 -4660.602312 0.0163 MDMin: 56 16:57:12 -4660.602208 0.0162 MDMin: 57 16:57:13 -4660.602154 0.0160 MDMin: 58 16:57:14 -4660.602076 0.0158 MDMin: 59 16:57:14 -4660.601968 0.0155 MDMin: 60 16:57:15 -4660.601884 0.0152 MDMin: 61 16:57:16 -4660.601849 0.0151 MDMin: 62 16:57:17 -4660.601805 0.0149 MDMin: 63 16:57:19 -4660.601752 0.0149 MDMin: 64 16:57:20 -4660.601717 0.0150 MDMin: 65 16:57:21 -4660.601705 0.0150 MDMin: 66 16:57:21 -4660.601692 0.0150 MDMin: 67 16:57:22 -4660.601673 0.0149 MDMin: 68 16:57:23 -4660.601651 0.0149 MDMin: 69 16:57:24 -4660.601632 0.0149 MDMin: 70 16:57:25 -4660.601610 0.0148 MDMin: 71 16:57:27 -4660.601565 0.0146 MDMin: 72 16:57:27 -4660.601490 0.0145 MDMin: 73 16:57:28 -4660.601426 0.0144 MDMin: 74 16:57:29 -4660.601379 0.0144 MDMin: 75 16:57:30 -4660.601282 0.0140 MDMin: 76 16:57:30 -4660.601121 0.0137 MDMin: 77 16:57:31 -4660.600979 0.0136 MDMin: 78 16:57:33 -4660.600929 0.0136 MDMin: 79 16:57:34 -4660.600826 0.0135 MDMin: 80 16:57:35 -4660.600682 0.0133 MDMin: 81 16:57:36 -4660.600563 0.0132 MDMin: 82 16:57:36 -4660.600534 0.0132 MDMin: 83 16:57:37 -4660.600525 0.0131 MDMin: 84 16:57:38 -4660.600508 0.0130 MDMin: 85 16:57:39 -4660.600498 0.0128 MDMin: 86 16:57:40 -4660.600497 0.0124 MDMin: 87 16:57:40 -4660.600469 0.0128 MDMin: 88 16:57:41 -4660.600452 0.0123 MDMin: 89 16:57:42 -4660.600383 0.0119 MDMin: 90 16:57:43 -4660.600271 0.0121 MDMin: 91 16:57:44 -4660.600204 0.0116 MDMin: 92 16:57:45 -4660.600145 0.0117 MDMin: 93 16:57:46 -4660.600026 0.0112 MDMin: 94 16:57:47 -4660.599859 0.0117 MDMin: 95 16:57:48 -4660.599759 0.0112 MDMin: 96 16:57:49 -4660.599727 0.0112 MDMin: 97 16:57:50 -4660.599690 0.0103 MDMin: 98 16:57:51 -4660.599645 0.0110 MDMin: 99 16:57:52 -4660.599618 0.0104 MDMin: 100 16:57:53 -4660.599605 0.0108 MDMin: 101 16:57:54 -4660.599597 0.0098 MDMin: 102 16:57:55 -4660.599589 0.0105 MDMin: 103 16:57:57 -4660.599589 0.0105 MDMin: 104 16:57:57 -4660.599592 0.0102 MDMin: 105 16:57:58 -4660.599596 0.0093 MDMin: 106 16:57:59 -4660.599603 0.0101 MDMin: 107 16:58:00 -4660.599611 0.0102 MDMin: 108 16:58:00 -4660.599614 0.0097 MDMin: 109 16:58:01 -4660.599615 0.0089 MDMin: 110 16:58:02 -4660.599613 0.0096 MDMin: 111 16:58:03 -4660.599604 0.0094 MDMin: 112 16:58:05 -4660.599592 0.0091 MDMin: 113 16:58:05 -4660.599578 0.0086 MDMin: 114 16:58:06 -4660.599554 0.0091 MDMin: 115 16:58:07 -4660.599513 0.0087 MDMin: 116 16:58:07 -4660.599476 0.0086 MDMin: 117 16:58:08 -4660.599446 0.0085 MDMin: 118 16:58:09 -4660.599397 0.0085 MDMin: 119 16:58:10 -4660.599325 0.0089 MDMin: 120 16:58:10 -4660.599267 0.0081 MDMin: 121 16:58:12 -4660.599225 0.0088 MDMin: 122 16:58:12 -4660.599163 0.0081 MDMin: 123 16:58:13 -4660.599075 0.0094 MDMin: 124 16:58:13 -4660.599010 0.0078 MDMin: 125 16:58:14 -4660.598966 0.0094 MDMin: 126 16:58:15 -4660.598907 0.0091 MDMin: 127 16:58:16 -4660.598829 0.0103 MDMin: 128 16:58:17 -4660.598774 0.0088 MDMin: 129 16:58:18 -4660.598739 0.0107 MDMin: 130 16:58:19 -4660.598699 0.0108 MDMin: 131 16:58:20 -4660.598651 0.0126 MDMin: 132 16:58:21 -4660.598618 0.0120 MDMin: 133 16:58:22 -4660.598599 0.0142 MDMin: 134 16:58:23 -4660.598579 0.0161 MDMin: 135 16:58:24 -4660.598557 0.0215 MDMin: 136 16:58:25 -4660.598514 0.6773 MDMin: 137 16:58:26 -4660.599635 0.5241 MDMin: 138 16:58:27 -4660.599658 0.3120 MDMin: 139 16:58:27 -4660.599661 0.2307 MDMin: 140 16:58:29 -4660.599648 0.0505 MDMin: 141 16:58:29 -4660.599564 0.0762 MDMin: 142 16:58:30 -4660.599543 0.0209 MDMin: 143 16:58:31 -4660.599464 0.0612 MDMin: 144 16:58:32 -4660.599412 0.0249 MDMin: 145 16:58:33 -4660.599339 0.0372 MDMin: 146 16:58:34 -4660.599254 0.0632 MDMin: 147 16:58:36 -4660.599155 0.1545 MDMin: 148 16:58:37 -4660.599060 0.1723 MDMin: 149 16:58:38 -4660.598935 0.1475 MDMin: 150 16:58:39 -4660.598873 0.0896 MDMin: 151 16:58:40 -4660.598844 0.0270 MDMin: 152 16:58:41 -4660.598749 0.0559 MDMin: 153 16:58:42 -4660.598656 0.0762 MDMin: 154 16:58:43 -4660.598626 0.0149 MDMin: 155 16:58:43 -4660.598559 0.0129 MDMin: 156 16:58:44 -4660.598454 0.0114 MDMin: 157 16:58:46 -4660.598352 0.0285 MDMin: 158 16:58:46 -4660.598327 0.0121 MDMin: 159 16:58:46 -4660.598308 0.0119 MDMin: 160 16:58:47 -4660.598248 0.0117 MDMin: 161 16:58:47 -4660.598140 0.0114 MDMin: 162 16:58:48 -4660.597979 0.0189 MDMin: 163 16:58:50 -4660.597919 0.0216 MDMin: 164 16:58:51 -4660.597889 0.0107 MDMin: 165 16:58:52 -4660.597812 0.0113 MDMin: 166 16:58:53 -4660.597686 0.0127 MDMin: 167 16:58:53 -4660.597603 0.0313 MDMin: 168 16:58:54 -4660.597566 0.0100 MDMin: 169 16:58:55 -4660.597534 0.0105 MDMin: 170 16:58:56 -4660.597453 0.0100 MDMin: 171 16:58:57 -4660.597338 0.0111 MDMin: 172 16:58:58 -4660.597278 0.0157 MDMin: 173 16:58:59 -4660.597254 0.0102 MDMin: 174 16:58:59 -4660.597227 0.0096 MDMin: 175 16:59:00 -4660.597167 0.0099 MDMin: 176 16:59:01 -4660.597099 0.0125 MDMin: 177 16:59:02 -4660.597067 0.0115 MDMin: 178 16:59:03 -4660.597048 0.0090 MDMin: 179 16:59:04 -4660.597007 0.0093 MDMin: 180 16:59:06 -4660.596947 0.0103 MDMin: 181 16:59:07 -4660.596907 0.0115 MDMin: 182 16:59:08 -4660.596883 0.0090 MDMin: 183 16:59:09 -4660.596846 0.0087 MDMin: 184 16:59:09 -4660.596783 0.0100 MDMin: 185 16:59:11 -4660.596729 0.0101 MDMin: 186 16:59:11 -4660.596695 0.0096 MDMin: 187 16:59:12 -4660.596658 0.0089 MDMin: 188 16:59:13 -4660.596587 0.0101 MDMin: 189 16:59:13 -4660.596514 0.0093 MDMin: 190 16:59:15 -4660.596470 0.0102 MDMin: 191 16:59:16 -4660.596432 0.0095 MDMin: 192 16:59:17 -4660.596357 0.0109 MDMin: 193 16:59:17 -4660.596265 0.0099 MDMin: 194 16:59:17 -4660.596211 0.0117 MDMin: 195 16:59:18 -4660.596175 0.0110 MDMin: 196 16:59:19 -4660.596104 0.0134 MDMin: 197 16:59:20 -4660.596011 0.0140 MDMin: 198 16:59:20 -4660.595947 0.0173 MDMin: 199 16:59:21 -4660.595910 0.0183 MDMin: 200 16:59:22 -4660.595851 0.0261 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4660.588911 Iterations: 16 Function evaluations: 32 Formation Energy: 3.093445367768254 Migration Energy: 1.1676440024257317 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.0796140303700668, 3.096443769170719] [6, 1.1636806012306806, 3.094464693952432] [7, 1.1676440024257317, 3.093445367768254] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.0796140303700668, 1.1636806012306806] Fitting Results: (array([ 1.27915666, -24.94282872]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.1636806012306806, 1.1676440024257317] Fitting Results: (array([ 1.17438491, -2.31212967]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.0796140303700668, 1.1636806012306806, 1.1676440024257317] Fitting Results: (array([ 1.23218774, -18.37395165]), array([0.00042577]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.096443769170719, 3.094464693952432] Fitting Results: (array([3.09174618, 0.58719814]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.094464693952432, 3.093445367768254] Fitting Results: (array([3.09171171, 0.5946444 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.096443769170719, 3.094464693952432, 3.093445367768254] Fitting Results: (array([3.09173073, 0.58935952]), array([4.6094861e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.1743849052456614, 0.057802831563522394] Vacancy Formation Energy: [3.0917117106361087, 1.9019059092517665e-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" 1.1743849052456614 "source-unit" "eV" "source-std-uncert-value" 0.057802831563522394 } "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" [ "bcc" ] } "host-a" { "source-value" 3.1465589553117748 "source-unit" "angstrom" } "host-b" { "source-value" 3.1465589553117748 "source-unit" "angstrom" } "host-c" { "source-value" 3.1465589553117748 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } } { "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" 3.0917117106361087 "source-unit" "eV" "source-std-uncert-value" 1.9019059092517665e-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" [ "bcc" ] } "host-a" { "source-value" 3.1465589553117748 "source-unit" "angstrom" } "host-b" { "source-value" 3.1465589553117748 "source-unit" "angstrom" } "host-c" { "source-value" 3.1465589553117748 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.620000000355926 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.1465589553117748 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1465589553117748 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1465589553117748 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } ]