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: Nb SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 bcc [3.326464734971524] 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 17:19:05 3.453914 0.6583 MDMin: 1 17:19:07 3.385169 0.5765 MDMin: 2 17:19:09 3.251601 0.3657 MDMin: 3 17:19:11 3.167631 0.1265 MDMin: 4 17:19:13 3.146212 0.1384 MDMin: 5 17:19:14 3.142348 0.0598 MDMin: 6 17:19:16 3.139586 0.0497 MDMin: 7 17:19:18 3.136823 0.0776 MDMin: 8 17:19:20 3.134785 0.0976 MDMin: 9 17:19:20 3.133729 0.0534 MDMin: 10 17:19:22 3.132458 0.0321 MDMin: 11 17:19:23 3.130842 0.0410 MDMin: 12 17:19:24 3.129148 0.0536 MDMin: 13 17:19:26 3.127921 0.0564 MDMin: 14 17:19:28 3.127092 0.0329 MDMin: 15 17:19:29 3.126041 0.0293 MDMin: 16 17:19:30 3.124726 0.0435 MDMin: 17 17:19:33 3.123419 0.0550 MDMin: 18 17:19:36 3.122575 0.0530 MDMin: 19 17:19:37 3.121930 0.0233 MDMin: 20 17:19:39 3.121056 0.0255 MDMin: 21 17:19:41 3.119949 0.0291 MDMin: 22 17:19:42 3.118839 0.0540 MDMin: 23 17:19:44 3.118137 0.0346 MDMin: 24 17:19:46 3.117618 0.0204 MDMin: 25 17:19:47 3.116896 0.0180 MDMin: 26 17:19:48 3.115957 0.0272 MDMin: 27 17:19:49 3.114967 0.0358 MDMin: 28 17:19:50 3.114317 0.0448 MDMin: 29 17:19:51 3.113927 0.0151 MDMin: 30 17:19:52 3.113342 0.0150 MDMin: 31 17:19:54 3.112539 0.0169 MDMin: 32 17:19:54 3.111607 0.0356 MDMin: 33 17:19:55 3.110885 0.0451 MDMin: 34 17:19:56 3.110596 0.0124 MDMin: 35 17:19:57 3.110120 0.0125 MDMin: 36 17:19:59 3.109438 0.0131 MDMin: 37 17:20:01 3.108585 0.0183 MDMin: 38 17:20:03 3.107727 0.0517 MDMin: 39 17:20:05 3.107354 0.0300 MDMin: 40 17:20:07 3.107158 0.0110 MDMin: 41 17:20:09 3.106770 0.0111 MDMin: 42 17:20:10 3.106212 0.0107 MDMin: 43 17:20:12 3.105505 0.0142 MDMin: 44 17:20:15 3.104728 0.0274 MDMin: 45 17:20:16 3.104267 0.0544 MDMin: 46 17:20:18 3.104168 0.0252 MDMin: 47 17:20:21 3.103887 0.0154 MDMin: 48 17:20:22 3.103570 0.0177 MDMin: 49 17:20:23 3.103207 0.0174 MDMin: 50 17:20:24 3.102843 0.0284 MDMin: 51 17:20:26 3.102555 0.0207 MDMin: 52 17:20:27 3.102316 0.0189 MDMin: 53 17:20:29 3.102047 0.0146 MDMin: 54 17:20:31 3.101733 0.0215 MDMin: 55 17:20:33 3.101418 0.0222 MDMin: 56 17:20:35 3.101169 0.0267 MDMin: 57 17:20:37 3.100970 0.0144 MDMin: 58 17:20:40 3.100741 0.0162 MDMin: 59 17:20:41 3.100472 0.0158 MDMin: 60 17:20:43 3.100201 0.0275 MDMin: 61 17:20:46 3.099994 0.0210 MDMin: 62 17:20:47 3.099830 0.0165 MDMin: 63 17:20:48 3.099641 0.0125 MDMin: 64 17:20:49 3.099415 0.0199 MDMin: 65 17:20:50 3.099193 0.0232 MDMin: 66 17:20:51 3.099030 0.0230 MDMin: 67 17:20:51 3.098899 0.0122 MDMin: 68 17:20:53 3.098737 0.0132 MDMin: 69 17:20:53 3.098543 0.0153 MDMin: 70 17:20:56 3.098353 0.0235 MDMin: 71 17:20:58 3.098220 0.0162 MDMin: 72 17:21:00 3.098107 0.0113 MDMin: 73 17:21:01 3.097963 0.0099 MDMin: 74 17:21:02 3.097791 0.0151 MDMin: 75 17:21:03 3.097625 0.0184 MDMin: 76 17:21:05 3.097511 0.0160 MDMin: 77 17:21:07 3.097413 0.0085 MDMin: 78 17:21:09 3.097289 0.0098 MDMin: 79 17:21:11 3.097138 0.0113 MDMin: 80 17:21:12 3.096992 0.0187 MDMin: 81 17:21:15 3.096893 0.0123 MDMin: 82 17:21:17 3.096811 0.0085 MDMin: 83 17:21:18 3.096704 0.0074 MDMin: 84 17:21:20 3.096574 0.0117 MDMin: 85 17:21:22 3.096445 0.0151 MDMin: 86 17:21:23 3.096360 0.0132 MDMin: 87 17:21:25 3.096291 0.0067 MDMin: 88 17:21:27 3.096201 0.0073 MDMin: 89 17:21:28 3.096088 0.0091 MDMin: 90 17:21:31 3.095976 0.0151 MDMin: 91 17:21:32 3.095901 0.0113 MDMin: 92 17:21:34 3.095845 0.0064 MDMin: 93 17:21:35 3.095769 0.0058 MDMin: 94 17:21:36 3.095672 0.0085 MDMin: 95 17:21:38 3.095572 0.0127 MDMin: 96 17:21:39 3.095506 0.0121 MDMin: 97 17:21:41 3.095461 0.0050 MDMin: 98 17:21:42 3.095398 0.0050 MDMin: 99 17:21:44 3.095314 0.0066 MDMin: 100 17:21:45 3.095222 0.0117 MDMin: 101 17:21:47 3.095158 0.0129 MDMin: 102 17:21:49 3.095124 0.0047 MDMin: 103 17:21:49 3.095073 0.0047 MDMin: 104 17:21:50 3.094998 0.0046 MDMin: 105 17:21:51 3.094910 0.0084 MDMin: 106 17:21:52 3.094830 0.0157 MDMin: 107 17:21:53 3.094800 0.0048 MDMin: 108 17:21:54 3.094762 0.0044 MDMin: 109 17:21:55 3.094706 0.0043 MDMin: 110 17:21:55 3.094638 0.0069 MDMin: 111 17:21:57 3.094571 0.0128 MDMin: 112 17:21:58 3.094534 0.0089 MDMin: 113 17:21:59 3.094509 0.0040 MDMin: 114 17:22:00 3.094470 0.0040 MDMin: 115 17:22:02 3.094419 0.0042 MDMin: 116 17:22:04 3.094361 0.0092 MDMin: 117 17:22:05 3.094326 0.0132 MDMin: 118 17:22:06 3.094314 0.0036 MDMin: 119 17:22:07 3.094287 0.0038 MDMin: 120 17:22:08 3.094249 0.0056 MDMin: 121 17:22:09 3.094211 0.0101 MDMin: 122 17:22:11 3.094187 0.0082 MDMin: 123 17:22:11 3.094173 0.0036 MDMin: 124 17:22:13 3.094148 0.0035 MDMin: 125 17:22:13 3.094115 0.0037 MDMin: 126 17:22:15 3.094076 0.0070 MDMin: 127 17:22:17 3.094046 0.0101 MDMin: 128 17:22:18 3.094034 0.0032 MDMin: 129 17:22:20 3.094015 0.0034 MDMin: 130 17:22:22 3.093985 0.0033 MDMin: 131 17:22:23 3.093949 0.0034 MDMin: 132 17:22:24 3.093909 0.0064 MDMin: 133 17:22:25 3.093881 0.0109 MDMin: 134 17:22:27 3.093875 0.0045 MDMin: 135 17:22:28 3.093860 0.0038 MDMin: 136 17:22:28 3.093843 0.0038 MDMin: 137 17:22:29 3.093826 0.0046 MDMin: 138 17:22:31 3.093810 0.0048 MDMin: 139 17:22:32 3.093797 0.0041 MDMin: 140 17:22:34 3.093784 0.0035 MDMin: 141 17:22:35 3.093771 0.0039 MDMin: 142 17:22:36 3.093756 0.0045 MDMin: 143 17:22:37 3.093743 0.0047 MDMin: 144 17:22:37 3.093732 0.0037 MDMin: 145 17:22:38 3.093722 0.0034 MDMin: 146 17:22:40 3.093709 0.0036 MDMin: 147 17:22:41 3.093697 0.0044 MDMin: 148 17:22:43 3.093686 0.0041 MDMin: 149 17:22:44 3.093677 0.0034 MDMin: 150 17:22:46 3.093667 0.0030 MDMin: 151 17:22:47 3.093656 0.0034 MDMin: 152 17:22:48 3.093645 0.0037 MDMin: 153 17:22:50 3.093636 0.0038 MDMin: 154 17:22:51 3.093628 0.0029 MDMin: 155 17:22:52 3.093619 0.0027 MDMin: 156 17:22:53 3.093610 0.0029 MDMin: 157 17:22:54 3.093600 0.0033 MDMin: 158 17:22:54 3.093592 0.0035 MDMin: 159 17:22:55 3.093584 0.0027 MDMin: 160 17:22:56 3.093577 0.0026 MDMin: 161 17:22:57 3.093569 0.0026 MDMin: 162 17:22:59 3.093561 0.0032 MDMin: 163 17:23:00 3.093553 0.0029 MDMin: 164 17:23:01 3.093547 0.0026 MDMin: 165 17:23:01 3.093540 0.0027 MDMin: 166 17:23:02 3.093535 0.0027 MDMin: 167 17:23:04 3.093529 0.0031 MDMin: 168 17:23:06 3.093525 0.0026 MDMin: 169 17:23:07 3.093520 0.0025 MDMin: 170 17:23:08 3.093515 0.0026 MDMin: 171 17:23:09 3.093509 0.0028 MDMin: 172 17:23:10 3.093505 0.0027 MDMin: 173 17:23:11 3.093500 0.0024 MDMin: 174 17:23:12 3.093497 0.0022 MDMin: 175 17:23:13 3.093491 0.0023 MDMin: 176 17:23:15 3.093487 0.0025 MDMin: 177 17:23:17 3.093483 0.0024 MDMin: 178 17:23:19 3.093479 0.0022 MDMin: 179 17:23:21 3.093475 0.0021 MDMin: 180 17:23:22 3.093472 0.0021 MDMin: 181 17:23:24 3.093467 0.0022 MDMin: 182 17:23:25 3.093464 0.0022 MDMin: 183 17:23:26 3.093460 0.0020 MDMin: 184 17:23:28 3.093458 0.0022 MDMin: 185 17:23:29 3.093453 0.0021 MDMin: 186 17:23:30 3.093451 0.0022 MDMin: 187 17:23:31 3.093448 0.0019 MDMin: 188 17:23:32 3.093445 0.0021 MDMin: 189 17:23:33 3.093442 0.0019 MDMin: 190 17:23:34 3.093440 0.0020 MDMin: 191 17:23:35 3.093437 0.0019 MDMin: 192 17:23:37 3.093434 0.0019 MDMin: 193 17:23:38 3.093431 0.0018 MDMin: 194 17:23:39 3.093429 0.0019 MDMin: 195 17:23:41 3.093426 0.0018 MDMin: 196 17:23:42 3.093424 0.0018 MDMin: 197 17:23:43 3.093422 0.0018 MDMin: 198 17:23:44 3.093420 0.0018 MDMin: 199 17:23:45 3.093417 0.0018 MDMin: 200 17:23:46 3.093415 0.0018 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: -3.096754 Iterations: 15 Function evaluations: 30 Formation Energy: 2.5032561370559145 Migration Energy: 1.0048098920833102 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:23:53 3.146677 0.6577 MDMin: 1 17:23:55 3.076810 0.5752 MDMin: 2 17:23:56 2.942073 0.3630 MDMin: 3 17:23:59 2.858574 0.1233 MDMin: 4 17:24:01 2.837887 0.1413 MDMin: 5 17:24:04 2.834527 0.0618 MDMin: 6 17:24:06 2.831694 0.0490 MDMin: 7 17:24:09 2.829048 0.0881 MDMin: 8 17:24:10 2.827366 0.0880 MDMin: 9 17:24:12 2.826497 0.0420 MDMin: 10 17:24:13 2.825281 0.0291 MDMin: 11 17:24:15 2.823723 0.0344 MDMin: 12 17:24:16 2.822169 0.0564 MDMin: 13 17:24:18 2.821235 0.0424 MDMin: 14 17:24:19 2.820589 0.0222 MDMin: 15 17:24:22 2.819654 0.0194 MDMin: 16 17:24:23 2.818438 0.0312 MDMin: 17 17:24:25 2.817204 0.0541 MDMin: 18 17:24:26 2.816482 0.0430 MDMin: 19 17:24:27 2.815997 0.0157 MDMin: 20 17:24:29 2.815252 0.0153 MDMin: 21 17:24:31 2.814240 0.0188 MDMin: 22 17:24:33 2.813099 0.0401 MDMin: 23 17:24:34 2.812309 0.0542 MDMin: 24 17:24:35 2.811988 0.0125 MDMin: 25 17:24:36 2.811390 0.0121 MDMin: 26 17:24:38 2.810531 0.0116 MDMin: 27 17:24:39 2.809436 0.0109 MDMin: 28 17:24:41 2.808137 0.0114 MDMin: 29 17:24:43 2.806722 0.0268 MDMin: 30 17:24:45 2.805895 0.0543 MDMin: 31 17:24:46 2.805792 0.0325 MDMin: 32 17:24:49 2.805443 0.0149 MDMin: 33 17:24:51 2.805144 0.0094 MDMin: 34 17:24:54 2.804682 0.0097 MDMin: 35 17:24:57 2.804057 0.0107 MDMin: 36 17:24:59 2.803346 0.0268 MDMin: 37 17:25:00 2.802856 0.0335 MDMin: 38 17:25:01 2.802682 0.0088 MDMin: 39 17:25:03 2.802320 0.0087 MDMin: 40 17:25:04 2.801805 0.0085 MDMin: 41 17:25:06 2.801177 0.0184 MDMin: 42 17:25:08 2.800607 0.0336 MDMin: 43 17:25:12 2.800390 0.0142 MDMin: 44 17:25:14 2.800128 0.0090 MDMin: 45 17:25:16 2.799751 0.0129 MDMin: 46 17:25:17 2.799284 0.0159 MDMin: 47 17:25:19 2.798860 0.0352 MDMin: 48 17:25:20 2.798639 0.0131 MDMin: 49 17:25:21 2.798406 0.0114 MDMin: 50 17:25:23 2.798077 0.0100 MDMin: 51 17:25:24 2.797668 0.0214 MDMin: 52 17:25:26 2.797281 0.0281 MDMin: 53 17:25:28 2.797052 0.0223 MDMin: 54 17:25:30 2.796844 0.0098 MDMin: 55 17:25:32 2.796553 0.0139 MDMin: 56 17:25:33 2.796189 0.0156 MDMin: 57 17:25:35 2.795820 0.0355 MDMin: 58 17:25:36 2.795585 0.0232 MDMin: 59 17:25:39 2.795401 0.0136 MDMin: 60 17:25:43 2.795149 0.0104 MDMin: 61 17:25:45 2.794816 0.0201 MDMin: 62 17:25:47 2.794458 0.0296 MDMin: 63 17:25:48 2.794207 0.0363 MDMin: 64 17:25:50 2.794050 0.0100 MDMin: 65 17:25:52 2.793825 0.0112 MDMin: 66 17:25:53 2.793516 0.0122 MDMin: 67 17:25:54 2.793156 0.0305 MDMin: 68 17:25:56 2.792866 0.0388 MDMin: 69 17:25:57 2.792725 0.0122 MDMin: 70 17:25:58 2.792527 0.0084 MDMin: 71 17:26:00 2.792247 0.0133 MDMin: 72 17:26:02 2.791906 0.0197 MDMin: 73 17:26:04 2.791598 0.0432 MDMin: 74 17:26:05 2.791449 0.0134 MDMin: 75 17:26:07 2.791290 0.0106 MDMin: 76 17:26:09 2.791064 0.0098 MDMin: 77 17:26:10 2.790783 0.0201 MDMin: 78 17:26:12 2.790508 0.0296 MDMin: 79 17:26:14 2.790349 0.0234 MDMin: 80 17:26:16 2.790222 0.0086 MDMin: 81 17:26:18 2.790039 0.0106 MDMin: 82 17:26:20 2.789802 0.0144 MDMin: 83 17:26:22 2.789552 0.0294 MDMin: 84 17:26:24 2.789396 0.0226 MDMin: 85 17:26:25 2.789293 0.0078 MDMin: 86 17:26:28 2.789137 0.0067 MDMin: 87 17:26:29 2.788918 0.0110 MDMin: 88 17:26:31 2.788666 0.0192 MDMin: 89 17:26:33 2.788476 0.0294 MDMin: 90 17:26:37 2.788391 0.0062 MDMin: 91 17:26:41 2.788249 0.0063 MDMin: 92 17:26:43 2.788043 0.0061 MDMin: 93 17:26:45 2.787781 0.0117 MDMin: 94 17:26:46 2.787510 0.0267 MDMin: 95 17:26:47 2.787378 0.0218 MDMin: 96 17:26:48 2.787311 0.0061 MDMin: 97 17:26:49 2.787179 0.0060 MDMin: 98 17:26:50 2.786987 0.0060 MDMin: 99 17:26:52 2.786742 0.0076 MDMin: 100 17:26:53 2.786466 0.0206 MDMin: 101 17:26:54 2.786291 0.0320 MDMin: 102 17:26:55 2.786249 0.0128 MDMin: 103 17:26:57 2.786138 0.0104 MDMin: 104 17:26:58 2.786008 0.0107 MDMin: 105 17:26:59 2.785864 0.0133 MDMin: 106 17:27:00 2.785724 0.0155 MDMin: 107 17:27:01 2.785607 0.0135 MDMin: 108 17:27:02 2.785499 0.0093 MDMin: 109 17:27:04 2.785378 0.0085 MDMin: 110 17:27:05 2.785244 0.0104 MDMin: 111 17:27:06 2.785122 0.0153 MDMin: 112 17:27:07 2.785037 0.0133 MDMin: 113 17:27:09 2.784959 0.0087 MDMin: 114 17:27:10 2.784863 0.0091 MDMin: 115 17:27:12 2.784749 0.0115 MDMin: 116 17:27:14 2.784640 0.0146 MDMin: 117 17:27:16 2.784557 0.0113 MDMin: 118 17:27:17 2.784479 0.0080 MDMin: 119 17:27:19 2.784384 0.0083 MDMin: 120 17:27:20 2.784273 0.0108 MDMin: 121 17:27:21 2.784168 0.0135 MDMin: 122 17:27:23 2.784090 0.0103 MDMin: 123 17:27:24 2.784014 0.0075 MDMin: 124 17:27:25 2.783924 0.0078 MDMin: 125 17:27:26 2.783819 0.0105 MDMin: 126 17:27:27 2.783720 0.0127 MDMin: 127 17:27:28 2.783646 0.0100 MDMin: 128 17:27:30 2.783576 0.0071 MDMin: 129 17:27:32 2.783490 0.0077 MDMin: 130 17:27:34 2.783392 0.0099 MDMin: 131 17:27:35 2.783300 0.0126 MDMin: 132 17:27:37 2.783232 0.0093 MDMin: 133 17:27:38 2.783166 0.0070 MDMin: 134 17:27:40 2.783087 0.0073 MDMin: 135 17:27:41 2.782995 0.0098 MDMin: 136 17:27:42 2.782911 0.0120 MDMin: 137 17:27:44 2.782847 0.0090 MDMin: 138 17:27:45 2.782787 0.0068 MDMin: 139 17:27:46 2.782712 0.0071 MDMin: 140 17:27:47 2.782629 0.0096 MDMin: 141 17:27:49 2.782551 0.0114 MDMin: 142 17:27:51 2.782494 0.0088 MDMin: 143 17:27:53 2.782437 0.0064 MDMin: 144 17:27:54 2.782369 0.0072 MDMin: 145 17:27:56 2.782291 0.0092 MDMin: 146 17:27:57 2.782221 0.0115 MDMin: 147 17:28:00 2.782167 0.0080 MDMin: 148 17:28:02 2.782115 0.0065 MDMin: 149 17:28:03 2.782050 0.0068 MDMin: 150 17:28:04 2.781979 0.0095 MDMin: 151 17:28:06 2.781914 0.0106 MDMin: 152 17:28:07 2.781866 0.0080 MDMin: 153 17:28:08 2.781817 0.0060 MDMin: 154 17:28:11 2.781757 0.0070 MDMin: 155 17:28:12 2.781691 0.0089 MDMin: 156 17:28:14 2.781632 0.0107 MDMin: 157 17:28:16 2.781587 0.0072 MDMin: 158 17:28:18 2.781541 0.0060 MDMin: 159 17:28:19 2.781485 0.0064 MDMin: 160 17:28:21 2.781423 0.0090 MDMin: 161 17:28:23 2.781368 0.0096 MDMin: 162 17:28:24 2.781326 0.0071 MDMin: 163 17:28:25 2.781282 0.0055 MDMin: 164 17:28:27 2.781229 0.0063 MDMin: 165 17:28:29 2.781171 0.0084 MDMin: 166 17:28:31 2.781118 0.0094 MDMin: 167 17:28:32 2.781079 0.0071 MDMin: 168 17:28:35 2.781038 0.0051 MDMin: 169 17:28:37 2.780988 0.0062 MDMin: 170 17:28:39 2.780933 0.0075 MDMin: 171 17:28:42 2.780882 0.0101 MDMin: 172 17:28:45 2.780841 0.0069 MDMin: 173 17:28:47 2.780803 0.0058 MDMin: 174 17:28:49 2.780757 0.0051 MDMin: 175 17:28:50 2.780705 0.0069 MDMin: 176 17:28:52 2.780656 0.0087 MDMin: 177 17:28:54 2.780623 0.0077 MDMin: 178 17:28:57 2.780595 0.0055 MDMin: 179 17:28:59 2.780563 0.0054 MDMin: 180 17:29:01 2.780523 0.0068 MDMin: 181 17:29:03 2.780483 0.0091 MDMin: 182 17:29:05 2.780451 0.0077 MDMin: 183 17:29:06 2.780424 0.0055 MDMin: 184 17:29:09 2.780391 0.0051 MDMin: 185 17:29:11 2.780353 0.0068 MDMin: 186 17:29:13 2.780314 0.0084 MDMin: 187 17:29:14 2.780285 0.0075 MDMin: 188 17:29:15 2.780258 0.0049 MDMin: 189 17:29:17 2.780227 0.0051 MDMin: 190 17:29:19 2.780190 0.0062 MDMin: 191 17:29:20 2.780155 0.0084 MDMin: 192 17:29:22 2.780126 0.0068 MDMin: 193 17:29:23 2.780102 0.0049 MDMin: 194 17:29:26 2.780073 0.0046 MDMin: 195 17:29:27 2.780040 0.0062 MDMin: 196 17:29:29 2.780006 0.0076 MDMin: 197 17:29:31 2.779980 0.0069 MDMin: 198 17:29:33 2.779957 0.0045 MDMin: 199 17:29:36 2.779932 0.0046 MDMin: 200 17:29:37 2.779900 0.0057 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: -2.783162 Iterations: 15 Function evaluations: 30 Formation Energy: 2.4940405046255876 Migration Energy: 1.0010715432500898 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:29:50 2.724027 0.6581 MDMin: 1 17:29:52 2.653288 0.5751 MDMin: 2 17:29:55 2.517442 0.3617 MDMin: 3 17:29:57 2.433877 0.1216 MDMin: 4 17:29:58 2.413501 0.1419 MDMin: 5 17:30:00 2.410253 0.0596 MDMin: 6 17:30:02 2.407314 0.0471 MDMin: 7 17:30:04 2.404603 0.0639 MDMin: 8 17:30:06 2.402885 0.0780 MDMin: 9 17:30:08 2.402047 0.0389 MDMin: 10 17:30:10 2.400944 0.0305 MDMin: 11 17:30:13 2.399610 0.0438 MDMin: 12 17:30:15 2.398394 0.0724 MDMin: 13 17:30:18 2.397696 0.0465 MDMin: 14 17:30:19 2.397060 0.0260 MDMin: 15 17:30:22 2.396204 0.0298 MDMin: 16 17:30:25 2.395185 0.0411 MDMin: 17 17:30:26 2.394288 0.0623 MDMin: 18 17:30:28 2.393751 0.0294 MDMin: 19 17:30:30 2.393191 0.0209 MDMin: 20 17:30:32 2.392457 0.0224 MDMin: 21 17:30:33 2.391616 0.0382 MDMin: 22 17:30:35 2.390911 0.0466 MDMin: 23 17:30:37 2.390485 0.0234 MDMin: 24 17:30:40 2.390005 0.0157 MDMin: 25 17:30:42 2.389379 0.0212 MDMin: 26 17:30:44 2.388676 0.0314 MDMin: 27 17:30:46 2.388108 0.0423 MDMin: 28 17:30:49 2.387763 0.0167 MDMin: 29 17:30:51 2.387349 0.0142 MDMin: 30 17:30:52 2.386806 0.0166 MDMin: 31 17:30:54 2.386199 0.0315 MDMin: 32 17:30:57 2.385720 0.0368 MDMin: 33 17:31:00 2.385434 0.0152 MDMin: 34 17:31:02 2.385076 0.0109 MDMin: 35 17:31:04 2.384600 0.0166 MDMin: 36 17:31:07 2.384062 0.0271 MDMin: 37 17:31:10 2.383636 0.0371 MDMin: 38 17:31:12 2.383394 0.0119 MDMin: 39 17:31:14 2.383082 0.0104 MDMin: 40 17:31:16 2.382657 0.0129 MDMin: 41 17:31:18 2.382170 0.0264 MDMin: 42 17:31:21 2.381774 0.0349 MDMin: 43 17:31:23 2.381561 0.0120 MDMin: 44 17:31:25 2.381287 0.0094 MDMin: 45 17:31:27 2.380910 0.0126 MDMin: 46 17:31:29 2.380467 0.0217 MDMin: 47 17:31:31 2.380097 0.0344 MDMin: 48 17:31:33 2.379902 0.0119 MDMin: 49 17:31:35 2.379661 0.0085 MDMin: 50 17:31:37 2.379331 0.0113 MDMin: 51 17:31:39 2.378936 0.0205 MDMin: 52 17:31:41 2.378592 0.0305 MDMin: 53 17:31:44 2.378404 0.0139 MDMin: 54 17:31:46 2.378193 0.0100 MDMin: 55 17:31:49 2.377906 0.0120 MDMin: 56 17:31:52 2.377559 0.0208 MDMin: 57 17:31:55 2.377249 0.0343 MDMin: 58 17:31:58 2.377068 0.0191 MDMin: 59 17:32:01 2.376883 0.0116 MDMin: 60 17:32:03 2.376635 0.0152 MDMin: 61 17:32:05 2.376335 0.0231 MDMin: 62 17:32:08 2.376064 0.0348 MDMin: 63 17:32:11 2.375897 0.0182 MDMin: 64 17:32:14 2.375727 0.0130 MDMin: 65 17:32:16 2.375500 0.0127 MDMin: 66 17:32:18 2.375228 0.0222 MDMin: 67 17:32:20 2.374979 0.0283 MDMin: 68 17:32:22 2.374818 0.0187 MDMin: 69 17:32:23 2.374657 0.0100 MDMin: 70 17:32:25 2.374445 0.0134 MDMin: 71 17:32:27 2.374191 0.0173 MDMin: 72 17:32:30 2.373955 0.0271 MDMin: 73 17:32:32 2.373796 0.0155 MDMin: 74 17:32:34 2.373646 0.0115 MDMin: 75 17:32:35 2.373448 0.0103 MDMin: 76 17:32:38 2.373212 0.0177 MDMin: 77 17:32:41 2.372984 0.0220 MDMin: 78 17:32:43 2.372831 0.0179 MDMin: 79 17:32:44 2.372689 0.0099 MDMin: 80 17:32:46 2.372508 0.0113 MDMin: 81 17:32:48 2.372286 0.0146 MDMin: 82 17:32:50 2.372069 0.0228 MDMin: 83 17:32:53 2.371914 0.0170 MDMin: 84 17:32:55 2.371783 0.0107 MDMin: 85 17:32:57 2.371615 0.0099 MDMin: 86 17:32:59 2.371407 0.0143 MDMin: 87 17:33:01 2.371191 0.0202 MDMin: 88 17:33:03 2.371030 0.0199 MDMin: 89 17:33:05 2.370907 0.0101 MDMin: 90 17:33:07 2.370752 0.0095 MDMin: 91 17:33:08 2.370555 0.0118 MDMin: 92 17:33:11 2.370337 0.0195 MDMin: 93 17:33:13 2.370163 0.0203 MDMin: 94 17:33:15 2.370044 0.0115 MDMin: 95 17:33:17 2.369905 0.0080 MDMin: 96 17:33:19 2.369723 0.0118 MDMin: 97 17:33:22 2.369518 0.0164 MDMin: 98 17:33:24 2.369347 0.0239 MDMin: 99 17:33:26 2.369244 0.0098 MDMin: 100 17:33:28 2.369127 0.0086 MDMin: 101 17:33:29 2.368974 0.0103 MDMin: 102 17:33:31 2.368807 0.0163 MDMin: 103 17:33:33 2.368676 0.0172 MDMin: 104 17:33:36 2.368586 0.0085 MDMin: 105 17:33:38 2.368471 0.0073 MDMin: 106 17:33:40 2.368320 0.0102 MDMin: 107 17:33:42 2.368152 0.0152 MDMin: 108 17:33:44 2.368026 0.0171 MDMin: 109 17:33:47 2.367938 0.0080 MDMin: 110 17:33:49 2.367826 0.0071 MDMin: 111 17:33:51 2.367674 0.0099 MDMin: 112 17:33:54 2.367505 0.0161 MDMin: 113 17:33:56 2.367374 0.0189 MDMin: 114 17:33:59 2.367292 0.0078 MDMin: 115 17:34:01 2.367183 0.0069 MDMin: 116 17:34:04 2.367036 0.0089 MDMin: 117 17:34:06 2.366867 0.0162 MDMin: 118 17:34:08 2.366729 0.0197 MDMin: 119 17:34:11 2.366649 0.0086 MDMin: 120 17:34:14 2.366548 0.0063 MDMin: 121 17:34:16 2.366409 0.0090 MDMin: 122 17:34:18 2.366245 0.0139 MDMin: 123 17:34:20 2.366105 0.0220 MDMin: 124 17:34:22 2.366025 0.0088 MDMin: 125 17:34:24 2.365934 0.0070 MDMin: 126 17:34:26 2.365808 0.0078 MDMin: 127 17:34:28 2.365659 0.0142 MDMin: 128 17:34:30 2.365529 0.0185 MDMin: 129 17:34:32 2.365454 0.0093 MDMin: 130 17:34:34 2.365370 0.0060 MDMin: 131 17:34:36 2.365255 0.0081 MDMin: 132 17:34:38 2.365120 0.0121 MDMin: 133 17:34:41 2.365003 0.0173 MDMin: 134 17:34:43 2.364932 0.0079 MDMin: 135 17:34:45 2.364851 0.0065 MDMin: 136 17:34:47 2.364741 0.0073 MDMin: 137 17:34:49 2.364612 0.0127 MDMin: 138 17:34:52 2.364500 0.0160 MDMin: 139 17:34:53 2.364429 0.0091 MDMin: 140 17:34:55 2.364350 0.0062 MDMin: 141 17:34:57 2.364244 0.0082 MDMin: 142 17:35:00 2.364120 0.0115 MDMin: 143 17:35:03 2.364009 0.0172 MDMin: 144 17:35:06 2.363937 0.0091 MDMin: 145 17:35:08 2.363860 0.0072 MDMin: 146 17:35:11 2.363760 0.0073 MDMin: 147 17:35:14 2.363640 0.0124 MDMin: 148 17:35:16 2.363528 0.0155 MDMin: 149 17:35:19 2.363450 0.0123 MDMin: 150 17:35:22 2.363378 0.0068 MDMin: 151 17:35:26 2.363283 0.0081 MDMin: 152 17:35:30 2.363169 0.0094 MDMin: 153 17:35:33 2.363050 0.0165 MDMin: 154 17:35:36 2.362960 0.0121 MDMin: 155 17:35:39 2.362891 0.0063 MDMin: 156 17:35:41 2.362813 0.0085 MDMin: 157 17:35:45 2.362722 0.0118 MDMin: 158 17:35:48 2.362645 0.0134 MDMin: 159 17:35:51 2.362586 0.0086 MDMin: 160 17:35:55 2.362521 0.0068 MDMin: 161 17:35:57 2.362439 0.0081 MDMin: 162 17:36:02 2.362347 0.0109 MDMin: 163 17:36:05 2.362268 0.0124 MDMin: 164 17:36:07 2.362209 0.0076 MDMin: 165 17:36:12 2.362142 0.0065 MDMin: 166 17:36:14 2.362059 0.0075 MDMin: 167 17:36:15 2.361968 0.0108 MDMin: 168 17:36:17 2.361891 0.0117 MDMin: 169 17:36:19 2.361832 0.0075 MDMin: 170 17:36:21 2.361766 0.0065 MDMin: 171 17:36:23 2.361684 0.0075 MDMin: 172 17:36:24 2.361595 0.0111 MDMin: 173 17:36:26 2.361519 0.0113 MDMin: 174 17:36:28 2.361461 0.0080 MDMin: 175 17:36:30 2.361397 0.0060 MDMin: 176 17:36:32 2.361318 0.0080 MDMin: 177 17:36:34 2.361230 0.0102 MDMin: 178 17:36:36 2.361154 0.0129 MDMin: 179 17:36:37 2.361097 0.0076 MDMin: 180 17:36:39 2.361035 0.0069 MDMin: 181 17:36:41 2.360958 0.0071 MDMin: 182 17:36:43 2.360871 0.0115 MDMin: 183 17:36:45 2.360793 0.0120 MDMin: 184 17:36:47 2.360734 0.0098 MDMin: 185 17:36:49 2.360674 0.0062 MDMin: 186 17:36:51 2.360599 0.0079 MDMin: 187 17:36:53 2.360515 0.0082 MDMin: 188 17:36:55 2.360433 0.0117 MDMin: 189 17:36:57 2.360377 0.0098 MDMin: 190 17:36:59 2.360330 0.0072 MDMin: 191 17:37:00 2.360277 0.0072 MDMin: 192 17:37:02 2.360214 0.0086 MDMin: 193 17:37:04 2.360152 0.0105 MDMin: 194 17:37:06 2.360099 0.0093 MDMin: 195 17:37:08 2.360050 0.0070 MDMin: 196 17:37:10 2.359994 0.0070 MDMin: 197 17:37:11 2.359931 0.0083 MDMin: 198 17:37:13 2.359868 0.0102 MDMin: 199 17:37:16 2.359816 0.0085 MDMin: 200 17:37:18 2.359767 0.0068 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: -2.362989 Iterations: 15 Function evaluations: 30 Formation Energy: 2.488340750825305 Migration Energy: 1.0061695811743565 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.0048098920833102, 2.5032561370559145] [6, 1.0010715432500898, 2.4940405046255876] [7, 1.0061695811743565, 2.488340750825305] [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: [1.0048098920833102, 1.0010715432500898] Fitting Results: (array([0.99593645, 1.10918042]), 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: [1.0010715432500898, 1.0061695811743565] Fitting Results: (array([ 1.01484026, -2.97404279]), 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: [1.0048098920833102, 1.0010715432500898, 1.0061695811743565] Fitting Results: (array([ 1.00441098, -0.07603225]), array([1.38606305e-05]), 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: [2.5032561370559145, 2.4940405046255876] Fitting Results: (array([2.48138167, 2.73430852]), 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: [2.4940405046255876, 2.488340750825305] Fitting Results: (array([2.47864668, 3.32506582]), 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: [2.5032561370559145, 2.4940405046255876, 2.488340750825305] Fitting Results: (array([2.48015558, 2.9057841 ]), array([2.90131535e-07]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.0148402598486999, 0.01042927851368236] Vacancy Formation Energy: [2.4786466813697063, 0.0015088992448331062] 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" 1.0148402598486999 "source-unit" "eV" "source-std-uncert-value" 0.01042927851368236 } "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" 3.326464734971524 "source-unit" "angstrom" } "host-b" { "source-value" 3.326464734971524 "source-unit" "angstrom" } "host-c" { "source-value" 3.326464734971524 "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" [ "Nb" ] } } { "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" 2.4786466813697063 "source-unit" "eV" "source-std-uncert-value" 0.0015088992448331062 } "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" 3.326464734971524 "source-unit" "angstrom" } "host-b" { "source-value" 3.326464734971524 "source-unit" "angstrom" } "host-c" { "source-value" 3.326464734971524 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" -0.003303710837116919 "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" 3.326464734971524 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.326464734971524 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.326464734971524 "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" [ "Nb" ] } } ]