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: Hf Tersoff_LAMMPS_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000 hcp [3.231626827013688, 5.277224510181983] 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 10:16:22 -1606.792960 1.7398 MDMin: 1 10:16:22 -1607.008937 1.3581 MDMin: 2 10:16:23 -1607.305858 0.3707 MDMin: 3 10:16:23 -1607.402487 0.2690 MDMin: 4 10:16:24 -1607.416569 0.1028 MDMin: 5 10:16:24 -1607.428277 0.1438 MDMin: 6 10:16:25 -1607.435307 0.3317 MDMin: 7 10:16:26 -1607.437148 0.0913 MDMin: 8 10:16:27 -1607.439669 0.0756 MDMin: 9 10:16:28 -1607.442407 0.1405 MDMin: 10 10:16:28 -1607.444416 0.1954 MDMin: 11 10:16:29 -1607.445187 0.0628 MDMin: 12 10:16:30 -1607.446148 0.0540 MDMin: 13 10:16:30 -1607.447349 0.0943 MDMin: 14 10:16:31 -1607.448465 0.1572 MDMin: 15 10:16:31 -1607.449046 0.1166 MDMin: 16 10:16:32 -1607.449454 0.0439 MDMin: 17 10:16:32 -1607.450052 0.0414 MDMin: 18 10:16:33 -1607.450795 0.0641 MDMin: 19 10:16:33 -1607.451477 0.1389 MDMin: 20 10:16:34 -1607.451779 0.0693 MDMin: 21 10:16:34 -1607.452015 0.0319 MDMin: 22 10:16:35 -1607.452382 0.0301 MDMin: 23 10:16:35 -1607.452858 0.0404 MDMin: 24 10:16:36 -1607.453338 0.0899 MDMin: 25 10:16:36 -1607.453573 0.0743 MDMin: 26 10:16:37 -1607.453689 0.0237 MDMin: 27 10:16:38 -1607.453922 0.0226 MDMin: 28 10:16:38 -1607.454250 0.0211 MDMin: 29 10:16:39 -1607.454651 0.0270 MDMin: 30 10:16:40 -1607.455049 0.0941 MDMin: 31 10:16:41 -1607.455176 0.0512 MDMin: 32 10:16:41 -1607.455233 0.0169 MDMin: 33 10:16:42 -1607.455371 0.0164 MDMin: 34 10:16:42 -1607.455564 0.0189 MDMin: 35 10:16:43 -1607.455787 0.0408 MDMin: 36 10:16:44 -1607.455945 0.0579 MDMin: 37 10:16:45 -1607.456009 0.0139 MDMin: 38 10:16:46 -1607.456129 0.0134 MDMin: 39 10:16:47 -1607.456302 0.0127 MDMin: 40 10:16:48 -1607.456523 0.0118 MDMin: 41 10:16:48 -1607.456780 0.0179 MDMin: 42 10:16:49 -1607.457031 0.0702 MDMin: 43 10:16:50 -1607.457094 0.0361 MDMin: 44 10:16:51 -1607.457128 0.0094 MDMin: 45 10:16:52 -1607.457203 0.0091 MDMin: 46 10:16:53 -1607.457310 0.0105 MDMin: 47 10:16:54 -1607.457442 0.0258 MDMin: 48 10:16:54 -1607.457556 0.0606 MDMin: 49 10:16:55 -1607.457590 0.0086 MDMin: 50 10:16:57 -1607.457648 0.0086 MDMin: 51 10:16:57 -1607.457732 0.0085 MDMin: 52 10:16:58 -1607.457835 0.0218 MDMin: 53 10:16:59 -1607.457923 0.0436 MDMin: 54 10:17:00 -1607.457954 0.0082 MDMin: 55 10:17:01 -1607.458001 0.0082 MDMin: 56 10:17:02 -1607.458069 0.0085 MDMin: 57 10:17:03 -1607.458151 0.0181 MDMin: 58 10:17:03 -1607.458225 0.0422 MDMin: 59 10:17:04 -1607.458252 0.0093 MDMin: 60 10:17:05 -1607.458287 0.0078 MDMin: 61 10:17:06 -1607.458336 0.0080 MDMin: 62 10:17:07 -1607.458396 0.0185 MDMin: 63 10:17:08 -1607.458451 0.0344 MDMin: 64 10:17:09 -1607.458475 0.0132 MDMin: 65 10:17:09 -1607.458501 0.0074 MDMin: 66 10:17:10 -1607.458538 0.0085 MDMin: 67 10:17:11 -1607.458583 0.0144 MDMin: 68 10:17:12 -1607.458626 0.0286 MDMin: 69 10:17:12 -1607.458648 0.0151 MDMin: 70 10:17:13 -1607.458667 0.0074 MDMin: 71 10:17:13 -1607.458694 0.0074 MDMin: 72 10:17:14 -1607.458729 0.0115 MDMin: 73 10:17:15 -1607.458765 0.0214 MDMin: 74 10:17:16 -1607.458787 0.0205 MDMin: 75 10:17:16 -1607.458799 0.0075 MDMin: 76 10:17:17 -1607.458819 0.0075 MDMin: 77 10:17:18 -1607.458847 0.0076 MDMin: 78 10:17:19 -1607.458880 0.0104 MDMin: 79 10:17:20 -1607.458908 0.0219 MDMin: 80 10:17:21 -1607.458918 0.0076 MDMin: 81 10:17:21 -1607.458931 0.0077 MDMin: 82 10:17:22 -1607.458948 0.0077 MDMin: 83 10:17:23 -1607.458969 0.0094 MDMin: 84 10:17:23 -1607.458989 0.0199 MDMin: 85 10:17:25 -1607.458998 0.0110 MDMin: 86 10:17:26 -1607.459005 0.0077 MDMin: 87 10:17:27 -1607.459016 0.0077 MDMin: 88 10:17:27 -1607.459031 0.0077 MDMin: 89 10:17:28 -1607.459045 0.0153 MDMin: 90 10:17:30 -1607.459054 0.0155 MDMin: 91 10:17:31 -1607.459058 0.0077 MDMin: 92 10:17:32 -1607.459066 0.0077 MDMin: 93 10:17:33 -1607.459076 0.0076 MDMin: 94 10:17:34 -1607.459088 0.0076 MDMin: 95 10:17:35 -1607.459100 0.0138 MDMin: 96 10:17:35 -1607.459105 0.0145 MDMin: 97 10:17:36 -1607.459107 0.0075 MDMin: 98 10:17:37 -1607.459111 0.0075 MDMin: 99 10:17:38 -1607.459116 0.0075 MDMin: 100 10:17:39 -1607.459121 0.0086 MDMin: 101 10:17:40 -1607.459124 0.0095 MDMin: 102 10:17:41 -1607.459127 0.0074 MDMin: 103 10:17:42 -1607.459129 0.0074 MDMin: 104 10:17:43 -1607.459132 0.0073 MDMin: 105 10:17:44 -1607.459135 0.0074 MDMin: 106 10:17:46 -1607.459137 0.0093 MDMin: 107 10:17:47 -1607.459138 0.0072 MDMin: 108 10:17:48 -1607.459139 0.0072 MDMin: 109 10:17:49 -1607.459140 0.0071 MDMin: 110 10:17:50 -1607.459141 0.0080 MDMin: 111 10:17:51 -1607.459142 0.0082 MDMin: 112 10:17:52 -1607.459142 0.0065 MDMin: 113 10:17:54 -1607.459142 0.0062 MDMin: 114 10:17:54 -1607.459142 0.0060 MDMin: 115 10:17:55 -1607.459141 0.0068 MDMin: 116 10:17:56 -1607.459141 0.0083 MDMin: 117 10:17:57 -1607.459140 0.0056 MDMin: 118 10:17:59 -1607.459139 0.0056 MDMin: 119 10:18:00 -1607.459138 0.0055 MDMin: 120 10:18:01 -1607.459136 0.0072 MDMin: 121 10:18:02 -1607.459135 0.0077 MDMin: 122 10:18:02 -1607.459134 0.0053 MDMin: 123 10:18:04 -1607.459132 0.0052 MDMin: 124 10:18:05 -1607.459130 0.0053 MDMin: 125 10:18:06 -1607.459128 0.0062 MDMin: 126 10:18:07 -1607.459091 0.0423 MDMin: 127 10:18:08 -1607.459114 0.0405 MDMin: 128 10:18:08 -1607.459125 0.0377 MDMin: 129 10:18:09 -1607.459099 0.0347 MDMin: 130 10:18:10 -1607.459030 0.0319 MDMin: 131 10:18:12 -1607.458928 0.0291 MDMin: 132 10:18:13 -1607.458810 0.0341 MDMin: 133 10:18:14 -1607.458780 0.0430 MDMin: 134 10:18:15 -1607.458775 0.0253 MDMin: 135 10:18:16 -1607.458750 0.0246 MDMin: 136 10:18:17 -1607.458723 0.0238 MDMin: 137 10:18:18 -1607.458693 0.0229 MDMin: 138 10:18:19 -1607.458663 0.0220 MDMin: 139 10:18:20 -1607.458638 0.0212 MDMin: 140 10:18:21 -1607.458618 0.0206 MDMin: 141 10:18:22 -1607.458596 0.0198 MDMin: 142 10:18:23 -1607.458572 0.0189 MDMin: 143 10:18:24 -1607.458550 0.0180 MDMin: 144 10:18:26 -1607.458534 0.0173 MDMin: 145 10:18:26 -1607.458519 0.0167 MDMin: 146 10:18:27 -1607.458503 0.0160 MDMin: 147 10:18:28 -1607.458487 0.0152 MDMin: 148 10:18:29 -1607.458473 0.0144 MDMin: 149 10:18:30 -1607.458463 0.0138 MDMin: 150 10:18:31 -1607.458455 0.0132 MDMin: 151 10:18:33 -1607.458446 0.0126 MDMin: 152 10:18:34 -1607.458437 0.0119 MDMin: 153 10:18:35 -1607.458430 0.0121 MDMin: 154 10:18:37 -1607.458426 0.0108 MDMin: 155 10:18:38 -1607.458423 0.0104 MDMin: 156 10:18:39 -1607.458421 0.0100 MDMin: 157 10:18:40 -1607.458419 0.0099 MDMin: 158 10:18:40 -1607.458419 0.0111 MDMin: 159 10:18:42 -1607.458421 0.0097 MDMin: 160 10:18:43 -1607.458423 0.0096 MDMin: 161 10:18:44 -1607.458426 0.0095 MDMin: 162 10:18:46 -1607.458431 0.0094 MDMin: 163 10:18:48 -1607.458437 0.0102 MDMin: 164 10:18:49 -1607.458443 0.0092 MDMin: 165 10:18:50 -1607.458450 0.0091 MDMin: 166 10:18:51 -1607.458458 0.0090 MDMin: 167 10:18:52 -1607.458469 0.0089 MDMin: 168 10:18:53 -1607.458480 0.0093 MDMin: 169 10:18:54 -1607.458490 0.0088 MDMin: 170 10:18:55 -1607.458501 0.0087 MDMin: 171 10:18:56 -1607.458514 0.0086 MDMin: 172 10:18:57 -1607.458529 0.0085 MDMin: 173 10:18:57 -1607.458545 0.0084 MDMin: 174 10:18:58 -1607.458558 0.0084 MDMin: 175 10:19:00 -1607.458573 0.0083 MDMin: 176 10:19:01 -1607.458589 0.0082 MDMin: 177 10:19:02 -1607.458609 0.0081 MDMin: 178 10:19:03 -1607.458629 0.0081 MDMin: 179 10:19:04 -1607.458646 0.0080 MDMin: 180 10:19:04 -1607.458663 0.0079 MDMin: 181 10:19:05 -1607.458683 0.0078 MDMin: 182 10:19:06 -1607.458706 0.0078 MDMin: 183 10:19:08 -1607.458729 0.0077 MDMin: 184 10:19:09 -1607.458749 0.0076 MDMin: 185 10:19:10 -1607.458769 0.0076 MDMin: 186 10:19:11 -1607.458792 0.0075 MDMin: 187 10:19:12 -1607.458818 0.0074 MDMin: 188 10:19:12 -1607.458844 0.0085 MDMin: 189 10:19:13 -1607.458867 0.0073 MDMin: 190 10:19:14 -1607.458889 0.0073 MDMin: 191 10:19:15 -1607.458915 0.0072 MDMin: 192 10:19:15 -1607.458943 0.0078 MDMin: 193 10:19:16 -1607.458971 0.0083 MDMin: 194 10:19:17 -1607.458996 0.0076 MDMin: 195 10:19:18 -1607.459021 0.0070 MDMin: 196 10:19:19 -1607.459049 0.0069 MDMin: 197 10:19:20 -1607.459080 0.0074 MDMin: 198 10:19:21 -1607.459110 0.0088 MDMin: 199 10:19:21 -1607.459137 0.0070 MDMin: 200 10:19:22 -1607.459164 0.0067 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1607.462894 Iterations: 15 Function evaluations: 30 Formation Energy: 2.2688222511360436 Migration Energy: 1.0205193685592349 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:19:25 -2784.126608 1.7460 MDMin: 1 10:19:26 -2784.344223 1.3618 MDMin: 2 10:19:27 -2784.642819 0.3718 MDMin: 3 10:19:28 -2784.738723 0.2736 MDMin: 4 10:19:29 -2784.751992 0.0974 MDMin: 5 10:19:30 -2784.763906 0.1342 MDMin: 6 10:19:31 -2784.771298 0.3407 MDMin: 7 10:19:32 -2784.773130 0.0945 MDMin: 8 10:19:34 -2784.775508 0.0802 MDMin: 9 10:19:35 -2784.778102 0.1375 MDMin: 10 10:19:36 -2784.780063 0.1850 MDMin: 11 10:19:37 -2784.780893 0.0647 MDMin: 12 10:19:38 -2784.781824 0.0596 MDMin: 13 10:19:39 -2784.782987 0.0914 MDMin: 14 10:19:40 -2784.784093 0.1437 MDMin: 15 10:19:41 -2784.784729 0.1238 MDMin: 16 10:19:42 -2784.785163 0.0454 MDMin: 17 10:19:43 -2784.785773 0.0468 MDMin: 18 10:19:44 -2784.786522 0.0715 MDMin: 19 10:19:45 -2784.787191 0.1421 MDMin: 20 10:19:46 -2784.787501 0.0654 MDMin: 21 10:19:48 -2784.787772 0.0340 MDMin: 22 10:19:49 -2784.788163 0.0321 MDMin: 23 10:19:51 -2784.788641 0.0583 MDMin: 24 10:19:52 -2784.789061 0.1027 MDMin: 25 10:19:54 -2784.789244 0.0403 MDMin: 26 10:19:55 -2784.789435 0.0255 MDMin: 27 10:19:57 -2784.789705 0.0259 MDMin: 28 10:19:59 -2784.790025 0.0456 MDMin: 29 10:20:00 -2784.790290 0.0776 MDMin: 30 10:20:01 -2784.790407 0.0204 MDMin: 31 10:20:03 -2784.790561 0.0196 MDMin: 32 10:20:04 -2784.790775 0.0205 MDMin: 33 10:20:06 -2784.791017 0.0440 MDMin: 34 10:20:07 -2784.791192 0.0608 MDMin: 35 10:20:07 -2784.791267 0.0160 MDMin: 36 10:20:08 -2784.791396 0.0153 MDMin: 37 10:20:09 -2784.791580 0.0144 MDMin: 38 10:20:10 -2784.791807 0.0270 MDMin: 39 10:20:12 -2784.792018 0.0756 MDMin: 40 10:20:12 -2784.792084 0.0220 MDMin: 41 10:20:13 -2784.792158 0.0117 MDMin: 42 10:20:14 -2784.792270 0.0115 MDMin: 43 10:20:15 -2784.792416 0.0228 MDMin: 44 10:20:16 -2784.792566 0.0534 MDMin: 45 10:20:16 -2784.792641 0.0392 MDMin: 46 10:20:17 -2784.792686 0.0095 MDMin: 47 10:20:18 -2784.792767 0.0092 MDMin: 48 10:20:20 -2784.792883 0.0090 MDMin: 49 10:20:20 -2784.793031 0.0119 MDMin: 50 10:20:21 -2784.793196 0.0433 MDMin: 51 10:20:22 -2784.793293 0.0767 MDMin: 52 10:20:23 -2784.793308 0.0417 MDMin: 53 10:20:24 -2784.793359 0.0237 MDMin: 54 10:20:24 -2784.793407 0.0112 MDMin: 55 10:20:25 -2784.793473 0.0132 MDMin: 56 10:20:26 -2784.793556 0.0215 MDMin: 57 10:20:27 -2784.793635 0.0377 MDMin: 58 10:20:28 -2784.793682 0.0232 MDMin: 59 10:20:30 -2784.793723 0.0109 MDMin: 60 10:20:31 -2784.793780 0.0108 MDMin: 61 10:20:31 -2784.793852 0.0191 MDMin: 62 10:20:32 -2784.793925 0.0332 MDMin: 63 10:20:34 -2784.793969 0.0257 MDMin: 64 10:20:35 -2784.794002 0.0083 MDMin: 65 10:20:36 -2784.794050 0.0088 MDMin: 66 10:20:37 -2784.794114 0.0140 MDMin: 67 10:20:38 -2784.794184 0.0296 MDMin: 68 10:20:39 -2784.794229 0.0304 MDMin: 69 10:20:40 -2784.794254 0.0077 MDMin: 70 10:20:42 -2784.794295 0.0077 MDMin: 71 10:20:43 -2784.794353 0.0077 MDMin: 72 10:20:44 -2784.794424 0.0174 MDMin: 73 10:20:45 -2784.794487 0.0404 MDMin: 74 10:20:46 -2784.794509 0.0079 MDMin: 75 10:20:47 -2784.794541 0.0079 MDMin: 76 10:20:48 -2784.794587 0.0079 MDMin: 77 10:20:49 -2784.794645 0.0168 MDMin: 78 10:20:50 -2784.794698 0.0344 MDMin: 79 10:20:51 -2784.794720 0.0127 MDMin: 80 10:20:52 -2784.794744 0.0080 MDMin: 81 10:20:53 -2784.794779 0.0080 MDMin: 82 10:20:54 -2784.794823 0.0126 MDMin: 83 10:20:56 -2784.794868 0.0262 MDMin: 84 10:20:56 -2784.794893 0.0184 MDMin: 85 10:20:57 -2784.794911 0.0081 MDMin: 86 10:20:59 -2784.794939 0.0081 MDMin: 87 10:21:00 -2784.794977 0.0083 MDMin: 88 10:21:01 -2784.795020 0.0181 MDMin: 89 10:21:02 -2784.795053 0.0291 MDMin: 90 10:21:03 -2784.795066 0.0080 MDMin: 91 10:21:04 -2784.795089 0.0080 MDMin: 92 10:21:05 -2784.795123 0.0080 MDMin: 93 10:21:06 -2784.795166 0.0079 MDMin: 94 10:21:07 -2784.795215 0.0172 MDMin: 95 10:21:08 -2784.795252 0.0442 MDMin: 96 10:21:09 -2784.795259 0.0144 MDMin: 97 10:21:10 -2784.795278 0.0127 MDMin: 98 10:21:11 -2784.795297 0.0125 MDMin: 99 10:21:12 -2784.795316 0.0119 MDMin: 100 10:21:13 -2784.795335 0.0131 MDMin: 101 10:21:14 -2784.795353 0.0124 MDMin: 102 10:21:14 -2784.795370 0.0120 MDMin: 103 10:21:16 -2784.795387 0.0108 MDMin: 104 10:21:17 -2784.795404 0.0117 MDMin: 105 10:21:18 -2784.795421 0.0116 MDMin: 106 10:21:19 -2784.795437 0.0122 MDMin: 107 10:21:21 -2784.795452 0.0106 MDMin: 108 10:21:22 -2784.795467 0.0107 MDMin: 109 10:21:23 -2784.795481 0.0105 MDMin: 110 10:21:24 -2784.795496 0.0117 MDMin: 111 10:21:26 -2784.795510 0.0110 MDMin: 112 10:21:27 -2784.795523 0.0107 MDMin: 113 10:21:28 -2784.795536 0.0096 MDMin: 114 10:21:31 -2784.795549 0.0106 MDMin: 115 10:21:32 -2784.795562 0.0107 MDMin: 116 10:21:33 -2784.795574 0.0110 MDMin: 117 10:21:34 -2784.795585 0.0096 MDMin: 118 10:21:35 -2784.795597 0.0098 MDMin: 119 10:21:36 -2784.795608 0.0097 MDMin: 120 10:21:37 -2784.795619 0.0109 MDMin: 121 10:21:39 -2784.795629 0.0100 MDMin: 122 10:21:40 -2784.795639 0.0097 MDMin: 123 10:21:41 -2784.795649 0.0089 MDMin: 124 10:21:42 -2784.795659 0.0099 MDMin: 125 10:21:43 -2784.795573 0.0424 MDMin: 126 10:21:45 -2784.795600 0.0399 MDMin: 127 10:21:46 -2784.795600 0.0368 MDMin: 128 10:21:47 -2784.795557 0.0339 MDMin: 129 10:21:48 -2784.795476 0.0313 MDMin: 130 10:21:48 -2784.795410 0.0355 MDMin: 131 10:21:50 -2784.795390 0.0295 MDMin: 132 10:21:51 -2784.795345 0.0286 MDMin: 133 10:21:53 -2784.795285 0.0273 MDMin: 134 10:21:54 -2784.795220 0.0259 MDMin: 135 10:21:55 -2784.795176 0.0249 MDMin: 136 10:21:56 -2784.795155 0.0244 MDMin: 137 10:21:57 -2784.795121 0.0236 MDMin: 138 10:21:58 -2784.795076 0.0224 MDMin: 139 10:21:59 -2784.795025 0.0210 MDMin: 140 10:22:01 -2784.794992 0.0404 MDMin: 141 10:22:02 -2784.794982 0.0197 MDMin: 142 10:22:03 -2784.794960 0.0190 MDMin: 143 10:22:03 -2784.794930 0.0179 MDMin: 144 10:22:04 -2784.794898 0.0223 MDMin: 145 10:22:05 -2784.794880 0.0351 MDMin: 146 10:22:06 -2784.794874 0.0156 MDMin: 147 10:22:07 -2784.794861 0.0150 MDMin: 148 10:22:08 -2784.794844 0.0141 MDMin: 149 10:22:09 -2784.794827 0.0230 MDMin: 150 10:22:09 -2784.794819 0.0284 MDMin: 151 10:22:10 -2784.794816 0.0123 MDMin: 152 10:22:11 -2784.794810 0.0118 MDMin: 153 10:22:12 -2784.794803 0.0110 MDMin: 154 10:22:14 -2784.794798 0.0150 MDMin: 155 10:22:14 -2784.794796 0.0332 MDMin: 156 10:22:16 -2784.794796 0.0101 MDMin: 157 10:22:17 -2784.794798 0.0100 MDMin: 158 10:22:18 -2784.794801 0.0098 MDMin: 159 10:22:19 -2784.794806 0.0186 MDMin: 160 10:22:21 -2784.794811 0.0181 MDMin: 161 10:22:22 -2784.794814 0.0095 MDMin: 162 10:22:23 -2784.794820 0.0095 MDMin: 163 10:22:24 -2784.794830 0.0093 MDMin: 164 10:22:25 -2784.794846 0.0092 MDMin: 165 10:22:26 -2784.794864 0.0160 MDMin: 166 10:22:27 -2784.794872 0.0090 MDMin: 167 10:22:28 -2784.794881 0.0089 MDMin: 168 10:22:29 -2784.794894 0.0088 MDMin: 169 10:22:29 -2784.794915 0.0087 MDMin: 170 10:22:30 -2784.794940 0.0087 MDMin: 171 10:22:31 -2784.794962 0.0139 MDMin: 172 10:22:32 -2784.794971 0.0084 MDMin: 173 10:22:33 -2784.794988 0.0083 MDMin: 174 10:22:34 -2784.795014 0.0082 MDMin: 175 10:22:36 -2784.795050 0.0081 MDMin: 176 10:22:37 -2784.795097 0.0079 MDMin: 177 10:22:38 -2784.795155 0.0098 MDMin: 178 10:22:39 -2784.795195 0.0239 MDMin: 179 10:22:40 -2784.795200 0.0128 MDMin: 180 10:22:41 -2784.795220 0.0078 MDMin: 181 10:22:42 -2784.795235 0.0075 MDMin: 182 10:22:42 -2784.795259 0.0075 MDMin: 183 10:22:43 -2784.795294 0.0074 MDMin: 184 10:22:44 -2784.795336 0.0080 MDMin: 185 10:22:45 -2784.795369 0.0120 MDMin: 186 10:22:46 -2784.795383 0.0072 MDMin: 187 10:22:47 -2784.795409 0.0071 MDMin: 188 10:22:48 -2784.795448 0.0071 MDMin: 189 10:22:49 -2784.795500 0.0070 MDMin: 190 10:22:50 -2784.795562 0.0094 MDMin: 191 10:22:50 -2784.795602 0.0157 MDMin: 192 10:22:51 -2784.795613 0.0067 MDMin: 193 10:22:52 -2784.795641 0.0067 MDMin: 194 10:22:52 -2784.795676 0.0066 MDMin: 195 10:22:53 -2784.795714 0.0067 MDMin: 196 10:22:54 -2784.795748 0.0074 MDMin: 197 10:22:54 -2784.795776 0.0065 MDMin: 198 10:22:55 -2784.795807 0.0064 MDMin: 199 10:22:56 -2784.795843 0.0064 MDMin: 200 10:22:57 -2784.795883 0.0067 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2784.799478 Iterations: 15 Function evaluations: 30 Formation Energy: 2.2675574408494867 Migration Energy: 1.0221758793518347 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:23:02 -4427.222191 1.7483 MDMin: 1 10:23:03 -4427.440389 1.3629 MDMin: 2 10:23:04 -4427.739601 0.3723 MDMin: 3 10:23:06 -4427.835374 0.2753 MDMin: 4 10:23:07 -4427.848428 0.0960 MDMin: 5 10:23:08 -4427.860261 0.1304 MDMin: 6 10:23:09 -4427.867607 0.3363 MDMin: 7 10:23:10 -4427.869428 0.0935 MDMin: 8 10:23:12 -4427.871754 0.0808 MDMin: 9 10:23:13 -4427.874282 0.1363 MDMin: 10 10:23:15 -4427.876191 0.1820 MDMin: 11 10:23:16 -4427.877012 0.0654 MDMin: 12 10:23:17 -4427.877926 0.0605 MDMin: 13 10:23:17 -4427.879064 0.0907 MDMin: 14 10:23:19 -4427.880144 0.1401 MDMin: 15 10:23:20 -4427.880773 0.1208 MDMin: 16 10:23:21 -4427.881210 0.0455 MDMin: 17 10:23:22 -4427.881815 0.0492 MDMin: 18 10:23:22 -4427.882551 0.0743 MDMin: 19 10:23:24 -4427.883200 0.1408 MDMin: 20 10:23:25 -4427.883510 0.0624 MDMin: 21 10:23:27 -4427.883796 0.0346 MDMin: 22 10:23:28 -4427.884198 0.0327 MDMin: 23 10:23:28 -4427.884675 0.0658 MDMin: 24 10:23:29 -4427.885073 0.1023 MDMin: 25 10:23:30 -4427.885251 0.0321 MDMin: 26 10:23:31 -4427.885468 0.0264 MDMin: 27 10:23:32 -4427.885764 0.0309 MDMin: 28 10:23:33 -4427.886094 0.0569 MDMin: 29 10:23:34 -4427.886327 0.0772 MDMin: 30 10:23:35 -4427.886432 0.0214 MDMin: 31 10:23:35 -4427.886607 0.0204 MDMin: 32 10:23:36 -4427.886852 0.0191 MDMin: 33 10:23:37 -4427.887141 0.0389 MDMin: 34 10:23:38 -4427.887370 0.0845 MDMin: 35 10:23:39 -4427.887429 0.0159 MDMin: 36 10:23:40 -4427.887560 0.0152 MDMin: 37 10:23:40 -4427.887736 0.0193 MDMin: 38 10:23:41 -4427.887926 0.0478 MDMin: 39 10:23:42 -4427.888033 0.0496 MDMin: 40 10:23:43 -4427.888078 0.0124 MDMin: 41 10:23:44 -4427.888173 0.0120 MDMin: 42 10:23:45 -4427.888307 0.0113 MDMin: 43 10:23:46 -4427.888467 0.0295 MDMin: 44 10:23:46 -4427.888592 0.0593 MDMin: 45 10:23:47 -4427.888628 0.0097 MDMin: 46 10:23:48 -4427.888706 0.0093 MDMin: 47 10:23:49 -4427.888814 0.0125 MDMin: 48 10:23:49 -4427.888937 0.0318 MDMin: 49 10:23:50 -4427.889019 0.0454 MDMin: 50 10:23:51 -4427.889046 0.0089 MDMin: 51 10:23:52 -4427.889109 0.0088 MDMin: 52 10:23:53 -4427.889195 0.0127 MDMin: 53 10:23:54 -4427.889291 0.0288 MDMin: 54 10:23:55 -4427.889354 0.0363 MDMin: 55 10:23:55 -4427.889382 0.0086 MDMin: 56 10:23:56 -4427.889435 0.0085 MDMin: 57 10:23:57 -4427.889512 0.0084 MDMin: 58 10:23:58 -4427.889612 0.0083 MDMin: 59 10:23:59 -4427.889731 0.0163 MDMin: 60 10:24:00 -4427.889841 0.0622 MDMin: 61 10:24:00 -4427.889863 0.0079 MDMin: 62 10:24:01 -4427.889904 0.0079 MDMin: 63 10:24:02 -4427.889964 0.0079 MDMin: 64 10:24:03 -4427.890040 0.0094 MDMin: 65 10:24:04 -4427.890120 0.0253 MDMin: 66 10:24:04 -4427.890164 0.0261 MDMin: 67 10:24:05 -4427.890182 0.0081 MDMin: 68 10:24:06 -4427.890220 0.0081 MDMin: 69 10:24:06 -4427.890273 0.0082 MDMin: 70 10:24:07 -4427.890337 0.0137 MDMin: 71 10:24:08 -4427.890391 0.0253 MDMin: 72 10:24:09 -4427.890415 0.0083 MDMin: 73 10:24:10 -4427.890446 0.0083 MDMin: 74 10:24:11 -4427.890490 0.0083 MDMin: 75 10:24:12 -4427.890545 0.0115 MDMin: 76 10:24:13 -4427.890594 0.0194 MDMin: 77 10:24:13 -4427.890617 0.0103 MDMin: 78 10:24:14 -4427.890642 0.0084 MDMin: 79 10:24:15 -4427.890676 0.0084 MDMin: 80 10:24:16 -4427.890717 0.0145 MDMin: 81 10:24:17 -4427.890753 0.0222 MDMin: 82 10:24:18 -4427.890774 0.0095 MDMin: 83 10:24:18 -4427.890797 0.0083 MDMin: 84 10:24:19 -4427.890828 0.0083 MDMin: 85 10:24:20 -4427.890866 0.0123 MDMin: 86 10:24:21 -4427.890899 0.0169 MDMin: 87 10:24:22 -4427.890919 0.0088 MDMin: 88 10:24:22 -4427.890941 0.0082 MDMin: 89 10:24:23 -4427.890971 0.0082 MDMin: 90 10:24:24 -4427.891006 0.0130 MDMin: 91 10:24:25 -4427.891036 0.0184 MDMin: 92 10:24:26 -4427.891055 0.0087 MDMin: 93 10:24:26 -4427.891076 0.0080 MDMin: 94 10:24:27 -4427.891104 0.0080 MDMin: 95 10:24:28 -4427.891137 0.0140 MDMin: 96 10:24:29 -4427.891165 0.0180 MDMin: 97 10:24:29 -4427.891183 0.0090 MDMin: 98 10:24:30 -4427.891203 0.0076 MDMin: 99 10:24:31 -4427.891230 0.0086 MDMin: 100 10:24:32 -4427.891260 0.0137 MDMin: 101 10:24:33 -4427.891286 0.0182 MDMin: 102 10:24:33 -4427.891303 0.0084 MDMin: 103 10:24:34 -4427.891322 0.0071 MDMin: 104 10:24:34 -4427.891347 0.0081 MDMin: 105 10:24:35 -4427.891376 0.0141 MDMin: 106 10:24:36 -4427.891400 0.0175 MDMin: 107 10:24:37 -4427.891415 0.0086 MDMin: 108 10:24:37 -4427.891433 0.0060 MDMin: 109 10:24:38 -4427.891457 0.0084 MDMin: 110 10:24:38 -4427.891484 0.0135 MDMin: 111 10:24:39 -4427.891507 0.0178 MDMin: 112 10:24:40 -4427.891521 0.0080 MDMin: 113 10:24:40 -4427.891538 0.0063 MDMin: 114 10:24:41 -4427.891560 0.0078 MDMin: 115 10:24:42 -4427.891586 0.0137 MDMin: 116 10:24:42 -4427.891607 0.0170 MDMin: 117 10:24:43 -4427.891621 0.0083 MDMin: 118 10:24:44 -4427.891637 0.0057 MDMin: 119 10:24:44 -4427.891657 0.0080 MDMin: 120 10:24:45 -4427.891681 0.0128 MDMin: 121 10:24:45 -4427.891701 0.0171 MDMin: 122 10:24:46 -4427.891714 0.0077 MDMin: 123 10:24:47 -4427.891702 0.0420 MDMin: 124 10:24:47 -4427.891731 0.0392 MDMin: 125 10:24:48 -4427.891725 0.0362 MDMin: 126 10:24:49 -4427.891673 0.0334 MDMin: 127 10:24:49 -4427.891588 0.0311 MDMin: 128 10:24:50 -4427.891532 0.0301 MDMin: 129 10:24:50 -4427.891514 0.0298 MDMin: 130 10:24:51 -4427.891470 0.0290 MDMin: 131 10:24:52 -4427.891411 0.0278 MDMin: 132 10:24:52 -4427.891348 0.0266 MDMin: 133 10:24:53 -4427.891304 0.0258 MDMin: 134 10:24:54 -4427.891280 0.0253 MDMin: 135 10:24:55 -4427.891246 0.0245 MDMin: 136 10:24:55 -4427.891202 0.0235 MDMin: 137 10:24:56 -4427.891158 0.0325 MDMin: 138 10:24:57 -4427.891133 0.0342 MDMin: 139 10:24:57 -4427.891118 0.0214 MDMin: 140 10:24:58 -4427.891094 0.0207 MDMin: 141 10:24:58 -4427.891062 0.0197 MDMin: 142 10:24:59 -4427.891027 0.0238 MDMin: 143 10:25:00 -4427.891004 0.0353 MDMin: 144 10:25:00 -4427.890996 0.0174 MDMin: 145 10:25:01 -4427.890981 0.0167 MDMin: 146 10:25:02 -4427.890961 0.0158 MDMin: 147 10:25:02 -4427.890939 0.0145 MDMin: 148 10:25:03 -4427.890921 0.0401 MDMin: 149 10:25:04 -4427.890917 0.0149 MDMin: 150 10:25:04 -4427.890914 0.0127 MDMin: 151 10:25:05 -4427.890910 0.0122 MDMin: 152 10:25:06 -4427.890905 0.0114 MDMin: 153 10:25:06 -4427.890902 0.0105 MDMin: 154 10:25:07 -4427.890904 0.0100 MDMin: 155 10:25:08 -4427.890914 0.0279 MDMin: 156 10:25:08 -4427.890919 0.0188 MDMin: 157 10:25:09 -4427.890921 0.0096 MDMin: 158 10:25:10 -4427.890928 0.0095 MDMin: 159 10:25:10 -4427.890938 0.0094 MDMin: 160 10:25:11 -4427.890953 0.0146 MDMin: 161 10:25:12 -4427.890967 0.0228 MDMin: 162 10:25:13 -4427.890973 0.0091 MDMin: 163 10:25:13 -4427.890984 0.0090 MDMin: 164 10:25:14 -4427.891002 0.0089 MDMin: 165 10:25:14 -4427.891027 0.0088 MDMin: 166 10:25:15 -4427.891055 0.0161 MDMin: 167 10:25:16 -4427.891067 0.0086 MDMin: 168 10:25:16 -4427.891078 0.0085 MDMin: 169 10:25:17 -4427.891097 0.0084 MDMin: 170 10:25:17 -4427.891124 0.0083 MDMin: 171 10:25:18 -4427.891159 0.0082 MDMin: 172 10:25:19 -4427.891189 0.0150 MDMin: 173 10:25:19 -4427.891201 0.0081 MDMin: 174 10:25:20 -4427.891222 0.0080 MDMin: 175 10:25:21 -4427.891254 0.0079 MDMin: 176 10:25:21 -4427.891299 0.0078 MDMin: 177 10:25:22 -4427.891356 0.0076 MDMin: 178 10:25:22 -4427.891424 0.0086 MDMin: 179 10:25:23 -4427.891460 0.0109 MDMin: 180 10:25:24 -4427.891467 0.0073 MDMin: 181 10:25:25 -4427.891487 0.0073 MDMin: 182 10:25:25 -4427.891513 0.0073 MDMin: 183 10:25:26 -4427.891549 0.0072 MDMin: 184 10:25:26 -4427.891593 0.0071 MDMin: 185 10:25:27 -4427.891634 0.0070 MDMin: 186 10:25:28 -4427.891659 0.0070 MDMin: 187 10:25:28 -4427.891684 0.0069 MDMin: 188 10:25:29 -4427.891719 0.0069 MDMin: 189 10:25:30 -4427.891764 0.0068 MDMin: 190 10:25:30 -4427.891810 0.0067 MDMin: 191 10:25:31 -4427.891842 0.0066 MDMin: 192 10:25:32 -4427.891866 0.0066 MDMin: 193 10:25:32 -4427.891900 0.0066 MDMin: 194 10:25:33 -4427.891945 0.0065 MDMin: 195 10:25:33 -4427.891996 0.0074 MDMin: 196 10:25:34 -4427.892035 0.0094 MDMin: 197 10:25:35 -4427.892059 0.0063 MDMin: 198 10:25:35 -4427.892091 0.0063 MDMin: 199 10:25:36 -4427.892137 0.0062 MDMin: 200 10:25:37 -4427.892190 0.0083 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4427.895966 Iterations: 15 Function evaluations: 30 Formation Energy: 2.2669278862822466 Migration Energy: 1.0229759116064088 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.0205193685592349, 2.2688222511360436] [6, 1.0221758793518347, 2.2675574408494867] [7, 1.0229759116064088, 2.2669278862822466] [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: [1.0205193685592349, 1.0221758793518347] Fitting Results: (array([ 1.02445131, -0.49149221]), 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: [1.0221758793518347, 1.0229759116064088] Fitting Results: (array([ 1.0243366 , -0.46671488]), 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: [1.0205193685592349, 1.0221758793518347, 1.0229759116064088] Fitting Results: (array([ 1.02439988, -0.48430025]), array([5.1037088e-10]), 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: [2.2688222511360436, 2.2675574408494867] Fitting Results: (array([2.26582006, 0.37527338]), 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: [2.2675574408494867, 2.2669278862822466] Fitting Results: (array([2.26585715, 0.3672633 ]), 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: [2.2688222511360436, 2.2675574408494867, 2.2669278862822466] Fitting Results: (array([2.26583669, 0.37294834]), array([5.33397421e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.024336596385842, 6.32857187312652e-05] Vacancy Formation Energy: [2.2658571478056806, 2.0459180269494226e-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" 1.024336596385842 "source-unit" "eV" "source-std-uncert-value" 6.32857187312652e-05 } "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" [ "hcp" ] } "host-a" { "source-value" 3.231626827013688 "source-unit" "angstrom" } "host-b" { "source-value" 3.2316268270136876 "source-unit" "angstrom" } "host-c" { "source-value" 5.277224510181983 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Hf" ] } } { "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" 2.2658571478056806 "source-unit" "eV" "source-std-uncert-value" 2.0459180269494226e-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" [ "hcp" ] } "host-a" { "source-value" 3.231626827013688 "source-unit" "angstrom" } "host-b" { "source-value" 3.2316268270136876 "source-unit" "angstrom" } "host-c" { "source-value" 5.277224510181983 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Hf" ] } "reservoir-cohesive-potential-energy" { "source-value" -12.937768963553056 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.231626827013688 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2316268270136876 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.277224510181983 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Hf" ] } } ]