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: Al IMD_EAM_Schopf_AlMnPd__MO_878712978062_002 fcc [4.21070028841] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 22:56:45 -949.214704 0.9897 MDMin: 1 22:56:45 -949.288822 0.8650 MDMin: 2 22:56:45 -949.443612 0.5592 MDMin: 3 22:56:46 -949.559065 0.2159 MDMin: 4 22:56:46 -949.601475 0.0683 MDMin: 5 22:56:46 -949.610979 0.0533 MDMin: 6 22:56:46 -949.614176 0.0233 MDMin: 7 22:56:46 -949.615742 0.0166 MDMin: 8 22:56:46 -949.616818 0.0108 MDMin: 9 22:56:47 -949.617575 0.0110 MDMin: 10 22:56:47 -949.618026 0.0087 MDMin: 11 22:56:47 -949.618278 0.0080 MDMin: 12 22:56:47 -949.618419 0.0055 MDMin: 13 22:56:47 -949.618537 0.0050 MDMin: 14 22:56:47 -949.618656 0.0044 MDMin: 15 22:56:48 -949.618769 0.0038 MDMin: 16 22:56:48 -949.618873 0.0031 MDMin: 17 22:56:48 -949.618963 0.0026 MDMin: 18 22:56:48 -949.619029 0.0023 MDMin: 19 22:56:48 -949.619055 0.0029 MDMin: 20 22:56:48 -949.619058 0.0025 MDMin: 21 22:56:49 -949.619064 0.0020 MDMin: 22 22:56:49 -949.619073 0.0017 MDMin: 23 22:56:49 -949.619082 0.0016 MDMin: 24 22:56:49 -949.619093 0.0015 MDMin: 25 22:56:49 -949.619104 0.0014 MDMin: 26 22:56:49 -949.619117 0.0013 MDMin: 27 22:56:50 -949.619129 0.0012 MDMin: 28 22:56:50 -949.619142 0.0011 MDMin: 29 22:56:50 -949.619155 0.0010 Optimization terminated successfully. Current function value: 949.619020 Iterations: 17 Function evaluations: 34 Formation Energy: 0.482864892093 Migration Energy: 0.0997366644813 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:56:57 -1858.426643 0.9910 MDMin: 1 22:56:58 -1858.500943 0.8659 MDMin: 2 22:56:58 -1858.656015 0.5592 MDMin: 3 22:56:58 -1858.771482 0.2152 MDMin: 4 22:56:59 -1858.814015 0.0682 MDMin: 5 22:56:59 -1858.823611 0.0534 MDMin: 6 22:56:59 -1858.826893 0.0236 MDMin: 7 22:57:00 -1858.828542 0.0168 MDMin: 8 22:57:00 -1858.829709 0.0110 MDMin: 9 22:57:01 -1858.830563 0.0113 MDMin: 10 22:57:01 -1858.831112 0.0092 MDMin: 11 22:57:01 -1858.831419 0.0101 MDMin: 12 22:57:02 -1858.831599 0.0055 MDMin: 13 22:57:02 -1858.831741 0.0051 MDMin: 14 22:57:02 -1858.831887 0.0045 MDMin: 15 22:57:03 -1858.832031 0.0040 MDMin: 16 22:57:03 -1858.832167 0.0034 MDMin: 17 22:57:03 -1858.832292 0.0028 MDMin: 18 22:57:04 -1858.832398 0.0022 MDMin: 19 22:57:04 -1858.832467 0.0048 MDMin: 20 22:57:04 -1858.832486 0.0019 MDMin: 21 22:57:05 -1858.832504 0.0016 MDMin: 22 22:57:05 -1858.832523 0.0015 MDMin: 23 22:57:05 -1858.832543 0.0014 MDMin: 24 22:57:06 -1858.832564 0.0013 MDMin: 25 22:57:06 -1858.832585 0.0012 MDMin: 26 22:57:07 -1858.832605 0.0011 MDMin: 27 22:57:07 -1858.832623 0.0014 MDMin: 28 22:57:07 -1858.832634 0.0018 MDMin: 29 22:57:07 -1858.832637 0.0010 MDMin: 30 22:57:08 -1858.832641 0.0011 MDMin: 31 22:57:08 -1858.832647 0.0011 MDMin: 32 22:57:08 -1858.832653 0.0012 MDMin: 33 22:57:09 -1858.832659 0.0013 MDMin: 34 22:57:09 -1858.832666 0.0013 MDMin: 35 22:57:09 -1858.832673 0.0014 MDMin: 36 22:57:10 -1858.832681 0.0015 MDMin: 37 22:57:10 -1858.832688 0.0017 MDMin: 38 22:57:10 -1858.832695 0.0018 MDMin: 39 22:57:11 -1858.832698 0.0018 MDMin: 40 22:57:11 -1858.832699 0.0018 MDMin: 41 22:57:11 -1858.832700 0.0019 MDMin: 42 22:57:11 -1858.832701 0.0019 MDMin: 43 22:57:12 -1858.832703 0.0019 MDMin: 44 22:57:12 -1858.832705 0.0020 MDMin: 45 22:57:12 -1858.832707 0.0020 MDMin: 46 22:57:13 -1858.832710 0.0021 MDMin: 47 22:57:13 -1858.832713 0.0021 MDMin: 48 22:57:14 -1858.832716 0.0022 MDMin: 49 22:57:14 -1858.832719 0.0023 MDMin: 50 22:57:15 -1858.832722 0.0024 MDMin: 51 22:57:15 -1858.832725 0.0025 MDMin: 52 22:57:15 -1858.832728 0.0026 MDMin: 53 22:57:16 -1858.832730 0.0027 MDMin: 54 22:57:16 -1858.832730 0.0028 MDMin: 55 22:57:16 -1858.832731 0.0028 MDMin: 56 22:57:17 -1858.832732 0.0028 MDMin: 57 22:57:17 -1858.832733 0.0029 MDMin: 58 22:57:17 -1858.832734 0.0030 MDMin: 59 22:57:18 -1858.832735 0.0030 MDMin: 60 22:57:18 -1858.832736 0.0031 MDMin: 61 22:57:18 -1858.832738 0.0032 MDMin: 62 22:57:19 -1858.832739 0.0033 MDMin: 63 22:57:19 -1858.832740 0.0034 MDMin: 64 22:57:19 -1858.832742 0.0036 MDMin: 65 22:57:19 -1858.832743 0.0037 MDMin: 66 22:57:20 -1858.832744 0.0039 MDMin: 67 22:57:20 -1858.832745 0.0040 MDMin: 68 22:57:21 -1858.832745 0.0040 MDMin: 69 22:57:21 -1858.832746 0.0041 MDMin: 70 22:57:21 -1858.832746 0.0041 MDMin: 71 22:57:22 -1858.832747 0.0042 MDMin: 72 22:57:22 -1858.832747 0.0043 MDMin: 73 22:57:22 -1858.832748 0.0044 MDMin: 74 22:57:22 -1858.832749 0.0045 MDMin: 75 22:57:23 -1858.832749 0.0047 MDMin: 76 22:57:23 -1858.832750 0.0048 MDMin: 77 22:57:23 -1858.832750 0.0050 MDMin: 78 22:57:24 -1858.832751 0.0051 MDMin: 79 22:57:24 -1858.832751 0.0053 MDMin: 80 22:57:24 -1858.832752 0.0055 MDMin: 81 22:57:24 -1858.832752 0.0058 MDMin: 82 22:57:25 -1858.832752 0.0064 MDMin: 83 22:57:25 -1858.832752 0.0058 MDMin: 84 22:57:25 -1858.832752 0.0059 MDMin: 85 22:57:26 -1858.832752 0.0059 MDMin: 86 22:57:26 -1858.832752 0.0060 MDMin: 87 22:57:26 -1858.832752 0.0061 MDMin: 88 22:57:26 -1858.832752 0.0062 MDMin: 89 22:57:27 -1858.832752 0.0063 MDMin: 90 22:57:27 -1858.832752 0.0064 MDMin: 91 22:57:27 -1858.832752 0.0066 MDMin: 92 22:57:28 -1858.832752 0.0069 MDMin: 93 22:57:28 -1858.832752 0.0072 MDMin: 94 22:57:28 -1858.832751 0.0073 MDMin: 95 22:57:28 -1858.832751 0.0074 MDMin: 96 22:57:29 -1858.832751 0.0075 MDMin: 97 22:57:29 -1858.832751 0.0077 MDMin: 98 22:57:29 -1858.832751 0.0079 MDMin: 99 22:57:30 -1858.832750 0.0081 MDMin: 100 22:57:30 -1858.832750 0.0083 MDMin: 101 22:57:30 -1858.832750 0.0086 MDMin: 102 22:57:30 -1858.832749 0.0089 MDMin: 103 22:57:31 -1858.832749 0.0092 MDMin: 104 22:57:31 -1858.832748 0.0095 MDMin: 105 22:57:31 -1858.832748 0.0097 MDMin: 106 22:57:32 -1858.832747 0.0098 MDMin: 107 22:57:32 -1858.832747 0.0100 MDMin: 108 22:57:33 -1858.832747 0.0102 MDMin: 109 22:57:33 -1858.832746 0.0104 MDMin: 110 22:57:33 -1858.832745 0.0107 MDMin: 111 22:57:34 -1858.832745 0.0110 MDMin: 112 22:57:34 -1858.832744 0.0114 MDMin: 113 22:57:34 -1858.832743 0.0117 MDMin: 114 22:57:35 -1858.832742 0.0121 MDMin: 115 22:57:35 -1858.832742 0.0123 MDMin: 116 22:57:35 -1858.832741 0.0125 MDMin: 117 22:57:36 -1858.832741 0.0127 MDMin: 118 22:57:36 -1858.832740 0.0129 MDMin: 119 22:57:36 -1858.832739 0.0132 MDMin: 120 22:57:37 -1858.832738 0.0135 MDMin: 121 22:57:37 -1858.832737 0.0139 MDMin: 122 22:57:37 -1858.832736 0.0143 MDMin: 123 22:57:38 -1858.832735 0.0146 MDMin: 124 22:57:38 -1858.832734 0.0150 MDMin: 125 22:57:38 -1858.832734 0.0152 MDMin: 126 22:57:39 -1858.832733 0.0154 MDMin: 127 22:57:39 -1858.832732 0.0156 MDMin: 128 22:57:39 -1858.832731 0.0159 MDMin: 129 22:57:40 -1858.832730 0.0161 MDMin: 130 22:57:40 -1858.832710 0.0132 MDMin: 131 22:57:40 -1858.832709 0.0131 MDMin: 132 22:57:40 -1858.832705 0.0130 MDMin: 133 22:57:41 -1858.832698 0.0127 MDMin: 134 22:57:41 -1858.832689 0.0122 MDMin: 135 22:57:41 -1858.832679 0.0117 MDMin: 136 22:57:42 -1858.832667 0.0110 MDMin: 137 22:57:42 -1858.832654 0.0102 MDMin: 138 22:57:42 -1858.832642 0.0093 MDMin: 139 22:57:42 -1858.832631 0.0084 MDMin: 140 22:57:43 -1858.832620 0.0075 MDMin: 141 22:57:43 -1858.832612 0.0066 MDMin: 142 22:57:44 -1858.832605 0.0057 MDMin: 143 22:57:44 -1858.832600 0.0077 MDMin: 144 22:57:44 -1858.832598 0.0217 MDMin: 145 22:57:44 -1858.832598 0.0166 MDMin: 146 22:57:45 -1858.832598 0.0073 MDMin: 147 22:57:45 -1858.832598 0.0068 MDMin: 148 22:57:45 -1858.832597 0.0070 MDMin: 149 22:57:46 -1858.832597 0.0072 MDMin: 150 22:57:46 -1858.832597 0.0075 MDMin: 151 22:57:46 -1858.832597 0.0078 MDMin: 152 22:57:46 -1858.832596 0.0081 MDMin: 153 22:57:47 -1858.832597 0.0085 MDMin: 154 22:57:47 -1858.832597 0.0088 MDMin: 155 22:57:47 -1858.832597 0.0092 MDMin: 156 22:57:48 -1858.832598 0.0100 MDMin: 157 22:57:48 -1858.832598 0.0105 MDMin: 158 22:57:48 -1858.832599 0.0107 MDMin: 159 22:57:49 -1858.832599 0.0110 MDMin: 160 22:57:49 -1858.832599 0.0114 MDMin: 161 22:57:49 -1858.832600 0.0118 MDMin: 162 22:57:50 -1858.832600 0.0123 MDMin: 163 22:57:50 -1858.832601 0.0128 MDMin: 164 22:57:50 -1858.832602 0.0134 MDMin: 165 22:57:51 -1858.832603 0.0139 MDMin: 166 22:57:51 -1858.832604 0.0145 MDMin: 167 22:57:51 -1858.832605 0.0150 MDMin: 168 22:57:52 -1858.832606 0.0153 MDMin: 169 22:57:52 -1858.832607 0.0154 MDMin: 170 22:57:52 -1858.832607 0.0156 MDMin: 171 22:57:52 -1858.832608 0.0158 MDMin: 172 22:57:53 -1858.832609 0.0160 MDMin: 173 22:57:53 -1858.832610 0.0163 MDMin: 174 22:57:53 -1858.832611 0.0165 MDMin: 175 22:57:54 -1858.832612 0.0167 MDMin: 176 22:57:54 -1858.832614 0.0169 MDMin: 177 22:57:55 -1858.832616 0.0170 MDMin: 178 22:57:55 -1858.832617 0.0171 MDMin: 179 22:57:55 -1858.832618 0.0171 MDMin: 180 22:57:56 -1858.832618 0.0171 MDMin: 181 22:57:56 -1858.832619 0.0170 MDMin: 182 22:57:57 -1858.832620 0.0170 MDMin: 183 22:57:57 -1858.832622 0.0169 MDMin: 184 22:57:58 -1858.832623 0.0167 MDMin: 185 22:57:58 -1858.832625 0.0165 MDMin: 186 22:57:58 -1858.832627 0.0162 MDMin: 187 22:57:58 -1858.832629 0.0159 MDMin: 188 22:57:59 -1858.832630 0.0156 MDMin: 189 22:57:59 -1858.832631 0.0155 MDMin: 190 22:57:59 -1858.832632 0.0153 MDMin: 191 22:58:00 -1858.832633 0.0150 MDMin: 192 22:58:00 -1858.832635 0.0147 MDMin: 193 22:58:00 -1858.832637 0.0143 MDMin: 194 22:58:01 -1858.832639 0.0138 MDMin: 195 22:58:01 -1858.832641 0.0132 MDMin: 196 22:58:02 -1858.832644 0.0126 MDMin: 197 22:58:02 -1858.832646 0.0120 MDMin: 198 22:58:02 -1858.832648 0.0115 MDMin: 199 22:58:02 -1858.832649 0.0113 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1858.832556 Iterations: 17 Function evaluations: 34 Formation Energy: 0.482298446464 Migration Energy: 0.099298517109 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:58:12 -3214.792404 0.9920 MDMin: 1 22:58:12 -3214.866848 0.8666 MDMin: 2 22:58:13 -3215.022152 0.5594 MDMin: 3 22:58:13 -3215.137698 0.2149 MDMin: 4 22:58:14 -3215.180269 0.0681 MDMin: 5 22:58:14 -3215.189858 0.0535 MDMin: 6 22:58:15 -3215.193150 0.0236 MDMin: 7 22:58:15 -3215.194824 0.0168 MDMin: 8 22:58:16 -3215.196023 0.0110 MDMin: 9 22:58:16 -3215.196916 0.0113 MDMin: 10 22:58:16 -3215.197506 0.0092 MDMin: 11 22:58:17 -3215.197842 0.0106 MDMin: 12 22:58:18 -3215.198042 0.0055 MDMin: 13 22:58:18 -3215.198199 0.0051 MDMin: 14 22:58:19 -3215.198361 0.0045 MDMin: 15 22:58:19 -3215.198523 0.0040 MDMin: 16 22:58:20 -3215.198679 0.0034 MDMin: 17 22:58:20 -3215.198824 0.0029 MDMin: 18 22:58:21 -3215.198953 0.0025 MDMin: 19 22:58:21 -3215.199043 0.0043 MDMin: 20 22:58:22 -3215.199078 0.0019 MDMin: 21 22:58:22 -3215.199096 0.0018 MDMin: 22 22:58:23 -3215.199117 0.0018 MDMin: 23 22:58:23 -3215.199142 0.0017 MDMin: 24 22:58:24 -3215.199168 0.0015 MDMin: 25 22:58:24 -3215.199195 0.0014 MDMin: 26 22:58:25 -3215.199223 0.0013 MDMin: 27 22:58:25 -3215.199251 0.0012 MDMin: 28 22:58:26 -3215.199278 0.0011 MDMin: 29 22:58:26 -3215.199302 0.0011 MDMin: 30 22:58:26 -3215.199312 0.0012 MDMin: 31 22:58:27 -3215.199314 0.0012 MDMin: 32 22:58:28 -3215.199317 0.0012 MDMin: 33 22:58:28 -3215.199321 0.0012 MDMin: 34 22:58:29 -3215.199326 0.0013 MDMin: 35 22:58:29 -3215.199333 0.0014 MDMin: 36 22:58:29 -3215.199339 0.0014 MDMin: 37 22:58:30 -3215.199347 0.0015 MDMin: 38 22:58:31 -3215.199355 0.0016 MDMin: 39 22:58:31 -3215.199363 0.0017 MDMin: 40 22:58:31 -3215.199372 0.0019 MDMin: 41 22:58:32 -3215.199380 0.0020 MDMin: 42 22:58:32 -3215.199389 0.0022 MDMin: 43 22:58:33 -3215.199396 0.0024 MDMin: 44 22:58:33 -3215.199400 0.0025 MDMin: 45 22:58:34 -3215.199401 0.0025 MDMin: 46 22:58:34 -3215.199401 0.0025 MDMin: 47 22:58:35 -3215.199402 0.0026 MDMin: 48 22:58:35 -3215.199404 0.0026 MDMin: 49 22:58:35 -3215.199405 0.0026 MDMin: 50 22:58:36 -3215.199408 0.0027 MDMin: 51 22:58:36 -3215.199410 0.0028 MDMin: 52 22:58:37 -3215.199412 0.0029 MDMin: 53 22:58:37 -3215.199415 0.0030 MDMin: 54 22:58:38 -3215.199418 0.0031 MDMin: 55 22:58:38 -3215.199421 0.0033 MDMin: 56 22:58:39 -3215.199424 0.0034 MDMin: 57 22:58:39 -3215.199427 0.0036 MDMin: 58 22:58:40 -3215.199430 0.0038 MDMin: 59 22:58:40 -3215.199432 0.0039 MDMin: 60 22:58:41 -3215.199432 0.0039 MDMin: 61 22:58:41 -3215.199433 0.0040 MDMin: 62 22:58:42 -3215.199434 0.0040 MDMin: 63 22:58:42 -3215.199435 0.0041 MDMin: 64 22:58:43 -3215.199436 0.0042 MDMin: 65 22:58:43 -3215.199437 0.0043 MDMin: 66 22:58:44 -3215.199439 0.0044 MDMin: 67 22:58:44 -3215.199440 0.0046 MDMin: 68 22:58:45 -3215.199442 0.0047 MDMin: 69 22:58:46 -3215.199443 0.0049 MDMin: 70 22:58:46 -3215.199445 0.0051 MDMin: 71 22:58:47 -3215.199446 0.0053 MDMin: 72 22:58:47 -3215.199448 0.0055 MDMin: 73 22:58:48 -3215.199449 0.0057 MDMin: 74 22:58:48 -3215.199450 0.0059 MDMin: 75 22:58:49 -3215.199451 0.0061 MDMin: 76 22:58:49 -3215.199451 0.0061 MDMin: 77 22:58:50 -3215.199452 0.0062 MDMin: 78 22:58:50 -3215.199452 0.0063 MDMin: 79 22:58:51 -3215.199453 0.0064 MDMin: 80 22:58:51 -3215.199453 0.0065 MDMin: 81 22:58:52 -3215.199453 0.0066 MDMin: 82 22:58:52 -3215.199454 0.0068 MDMin: 83 22:58:53 -3215.199455 0.0069 MDMin: 84 22:58:53 -3215.199455 0.0071 MDMin: 85 22:58:54 -3215.199455 0.0073 MDMin: 86 22:58:54 -3215.199456 0.0074 MDMin: 87 22:58:55 -3215.199456 0.0080 MDMin: 88 22:58:55 -3215.199456 0.0077 MDMin: 89 22:58:56 -3215.199456 0.0077 MDMin: 90 22:58:56 -3215.199456 0.0078 MDMin: 91 22:58:57 -3215.199456 0.0079 MDMin: 92 22:58:57 -3215.199457 0.0079 MDMin: 93 22:58:58 -3215.199457 0.0080 MDMin: 94 22:58:58 -3215.199457 0.0082 MDMin: 95 22:58:59 -3215.199457 0.0083 MDMin: 96 22:58:59 -3215.199457 0.0084 MDMin: 97 22:59:00 -3215.199456 0.0085 MDMin: 98 22:59:00 -3215.199456 0.0087 MDMin: 99 22:59:01 -3215.199456 0.0089 MDMin: 100 22:59:01 -3215.199456 0.0091 MDMin: 101 22:59:02 -3215.199456 0.0092 MDMin: 102 22:59:02 -3215.199456 0.0094 MDMin: 103 22:59:03 -3215.199455 0.0096 MDMin: 104 22:59:04 -3215.199455 0.0098 MDMin: 105 22:59:04 -3215.199455 0.0100 MDMin: 106 22:59:04 -3215.199454 0.0103 MDMin: 107 22:59:05 -3215.199454 0.0106 MDMin: 108 22:59:05 -3215.199453 0.0110 MDMin: 109 22:59:06 -3215.199452 0.0113 MDMin: 110 22:59:06 -3215.199452 0.0115 MDMin: 111 22:59:07 -3215.199452 0.0116 MDMin: 112 22:59:08 -3215.199451 0.0118 MDMin: 113 22:59:08 -3215.199451 0.0120 MDMin: 114 22:59:08 -3215.199450 0.0122 MDMin: 115 22:59:09 -3215.199450 0.0124 MDMin: 116 22:59:09 -3215.199449 0.0127 MDMin: 117 22:59:10 -3215.199448 0.0129 MDMin: 118 22:59:10 -3215.199447 0.0133 MDMin: 119 22:59:11 -3215.199446 0.0136 MDMin: 120 22:59:11 -3215.199445 0.0139 MDMin: 121 22:59:12 -3215.199444 0.0141 MDMin: 122 22:59:12 -3215.199444 0.0142 MDMin: 123 22:59:13 -3215.199443 0.0143 MDMin: 124 22:59:13 -3215.199443 0.0145 MDMin: 125 22:59:13 -3215.199442 0.0146 MDMin: 126 22:59:14 -3215.199439 0.0099 MDMin: 127 22:59:14 -3215.199438 0.0098 MDMin: 128 22:59:15 -3215.199433 0.0097 MDMin: 129 22:59:15 -3215.199426 0.0096 MDMin: 130 22:59:16 -3215.199416 0.0093 MDMin: 131 22:59:16 -3215.199405 0.0089 MDMin: 132 22:59:17 -3215.199392 0.0085 MDMin: 133 22:59:17 -3215.199378 0.0082 MDMin: 134 22:59:18 -3215.199364 0.0078 MDMin: 135 22:59:18 -3215.199350 0.0075 MDMin: 136 22:59:19 -3215.199337 0.0070 MDMin: 137 22:59:19 -3215.199326 0.0066 MDMin: 138 22:59:19 -3215.199317 0.0062 MDMin: 139 22:59:20 -3215.199309 0.0057 MDMin: 140 22:59:20 -3215.199304 0.0058 MDMin: 141 22:59:21 -3215.199302 0.0122 MDMin: 142 22:59:21 -3215.199301 0.0070 MDMin: 143 22:59:22 -3215.199301 0.0066 MDMin: 144 22:59:22 -3215.199301 0.0068 MDMin: 145 22:59:23 -3215.199301 0.0071 MDMin: 146 22:59:23 -3215.199300 0.0073 MDMin: 147 22:59:24 -3215.199300 0.0077 MDMin: 148 22:59:24 -3215.199300 0.0080 MDMin: 149 22:59:24 -3215.199300 0.0086 MDMin: 150 22:59:25 -3215.199301 0.0094 MDMin: 151 22:59:25 -3215.199301 0.0103 MDMin: 152 22:59:26 -3215.199301 0.0112 MDMin: 153 22:59:26 -3215.199302 0.0122 MDMin: 154 22:59:27 -3215.199303 0.0132 MDMin: 155 22:59:27 -3215.199304 0.0147 MDMin: 156 22:59:28 -3215.199305 0.0159 MDMin: 157 22:59:28 -3215.199305 0.0146 MDMin: 158 22:59:28 -3215.199305 0.0149 MDMin: 159 22:59:29 -3215.199306 0.0152 MDMin: 160 22:59:29 -3215.199307 0.0155 MDMin: 161 22:59:30 -3215.199307 0.0159 MDMin: 162 22:59:30 -3215.199308 0.0162 MDMin: 163 22:59:31 -3215.199309 0.0166 MDMin: 164 22:59:31 -3215.199311 0.0169 MDMin: 165 22:59:32 -3215.199312 0.0172 MDMin: 166 22:59:32 -3215.199314 0.0175 MDMin: 167 22:59:33 -3215.199315 0.0179 MDMin: 168 22:59:33 -3215.199317 0.0193 MDMin: 169 22:59:34 -3215.199318 0.0191 MDMin: 170 22:59:34 -3215.199319 0.0177 MDMin: 171 22:59:35 -3215.199319 0.0176 MDMin: 172 22:59:35 -3215.199320 0.0175 MDMin: 173 22:59:36 -3215.199321 0.0174 MDMin: 174 22:59:36 -3215.199322 0.0173 MDMin: 175 22:59:36 -3215.199323 0.0171 MDMin: 176 22:59:37 -3215.199325 0.0168 MDMin: 177 22:59:37 -3215.199327 0.0165 MDMin: 178 22:59:38 -3215.199329 0.0161 MDMin: 179 22:59:38 -3215.199331 0.0156 MDMin: 180 22:59:39 -3215.199333 0.0158 MDMin: 181 22:59:39 -3215.199335 0.0153 MDMin: 182 22:59:40 -3215.199335 0.0145 MDMin: 183 22:59:40 -3215.199336 0.0142 MDMin: 184 22:59:41 -3215.199337 0.0139 MDMin: 185 22:59:41 -3215.199338 0.0136 MDMin: 186 22:59:42 -3215.199340 0.0132 MDMin: 187 22:59:42 -3215.199342 0.0127 MDMin: 188 22:59:43 -3215.199344 0.0121 MDMin: 189 22:59:43 -3215.199346 0.0115 MDMin: 190 22:59:44 -3215.199349 0.0113 MDMin: 191 22:59:44 -3215.199352 0.0112 MDMin: 192 22:59:45 -3215.199355 0.0130 MDMin: 193 22:59:45 -3215.199356 0.0111 MDMin: 194 22:59:46 -3215.199357 0.0111 MDMin: 195 22:59:46 -3215.199358 0.0111 MDMin: 196 22:59:47 -3215.199360 0.0110 MDMin: 197 22:59:47 -3215.199362 0.0110 MDMin: 198 22:59:48 -3215.199364 0.0109 MDMin: 199 22:59:48 -3215.199367 0.0109 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3215.199254 Iterations: 17 Function evaluations: 34 Formation Energy: 0.482037723631 Migration Energy: 0.0990971669758 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.09973666448127005, 0.48286489209294814] [5, 0.09929851710899129, 0.4822984464635738] [6, 0.09909716697575277, 0.48203772363058306] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.09973666448127005, 0.09929851710899129] Fitting Results: (array([0.09883882, 0.05746195]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.09929851710899129, 0.09909716697575277] Fitting Results: (array([0.09882059, 0.05974125]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.09973666448127005, 0.09929851710899129, 0.09909716697575277] Fitting Results: (array([0.0988308 , 0.05804157]), array([1.80208097e-11]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.48286489209294814, 0.4822984464635738] Fitting Results: (array([0.48170414, 0.07428795]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.4822984464635738, 0.48203772363058306] Fitting Results: (array([0.48167959, 0.07735732]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.48286489209294814, 0.4822984464635738, 0.48203772363058306] Fitting Results: (array([0.48169334, 0.07506849]), array([3.26791974e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.09882058712240316, 3.76548722711129e-05] Vacancy Formation Energy: [0.4816795878709806, 2.908925771374862e-05] FIRE Uncertainty: 2.56314856415e-05 [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" 0.09882058712240316 "source-unit" "eV" "source-std-uncert-value" 3.76548722711129e-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" [ "fcc" ] } "host-a" { "source-value" 4.21070028841 "source-unit" "angstrom" } "host-b" { "source-value" 4.21070028841 "source-unit" "angstrom" } "host-c" { "source-value" 4.21070028841 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } } { "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" 0.4816795878709806 "source-unit" "eV" "source-std-uncert-value" 2.908925771374862e-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" [ "fcc" ] } "host-a" { "source-value" 4.21070028841 "source-unit" "angstrom" } "host-b" { "source-value" 4.21070028841 "source-unit" "angstrom" } "host-c" { "source-value" 4.21070028841 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.905123473078444 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.21070028841 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.21070028841 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.21070028841 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } ]