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: Rb Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Rb__MO_754498969542_001 bcc [5.79138569534] 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 22:51:06 -194.132771 0.1061 MDMin: 1 22:51:07 -194.134370 0.1047 MDMin: 2 22:51:07 -194.139001 0.1002 MDMin: 3 22:51:08 -194.146191 0.0931 MDMin: 4 22:51:08 -194.155235 0.0838 MDMin: 5 22:51:08 -194.165321 0.0727 MDMin: 6 22:51:09 -194.175657 0.0607 MDMin: 7 22:51:09 -194.185605 0.0487 MDMin: 8 22:51:09 -194.194761 0.0376 MDMin: 9 22:51:10 -194.202965 0.0286 MDMin: 10 22:51:10 -194.210240 0.0234 MDMin: 11 22:51:11 -194.216642 0.0190 MDMin: 12 22:51:11 -194.222192 0.0163 MDMin: 13 22:51:11 -194.226925 0.0139 MDMin: 14 22:51:12 -194.230920 0.0114 MDMin: 15 22:51:12 -194.234180 0.0093 MDMin: 16 22:51:12 -194.236735 0.0077 MDMin: 17 22:51:13 -194.238645 0.0064 MDMin: 18 22:51:13 -194.239978 0.0055 MDMin: 19 22:51:13 -194.240789 0.0059 MDMin: 20 22:51:14 -194.240985 0.0081 MDMin: 21 22:51:14 -194.240993 0.0080 MDMin: 22 22:51:15 -194.241016 0.0078 MDMin: 23 22:51:15 -194.241050 0.0075 MDMin: 24 22:51:16 -194.241092 0.0071 MDMin: 25 22:51:17 -194.241136 0.0066 MDMin: 26 22:51:17 -194.241178 0.0060 MDMin: 27 22:51:17 -194.241215 0.0055 MDMin: 28 22:51:18 -194.241248 0.0052 MDMin: 29 22:51:18 -194.241279 0.0049 MDMin: 30 22:51:18 -194.241308 0.0048 MDMin: 31 22:51:19 -194.241338 0.0047 MDMin: 32 22:51:19 -194.241367 0.0047 MDMin: 33 22:51:20 -194.241397 0.0047 MDMin: 34 22:51:20 -194.241425 0.0047 MDMin: 35 22:51:20 -194.241453 0.0047 MDMin: 36 22:51:21 -194.241480 0.0053 MDMin: 37 22:51:21 -194.241506 0.0052 MDMin: 38 22:51:22 -194.241531 0.0050 MDMin: 39 22:51:22 -194.241554 0.0055 MDMin: 40 22:51:22 -194.241576 0.0055 MDMin: 41 22:51:23 -194.241596 0.0053 MDMin: 42 22:51:23 -194.241614 0.0052 MDMin: 43 22:51:24 -194.241632 0.0051 MDMin: 44 22:51:24 -194.241647 0.0050 MDMin: 45 22:51:24 -194.241662 0.0050 MDMin: 46 22:51:25 -194.241675 0.0049 MDMin: 47 22:51:25 -194.241687 0.0049 MDMin: 48 22:51:25 -194.241698 0.0048 MDMin: 49 22:51:26 -194.241708 0.0048 MDMin: 50 22:51:26 -194.241717 0.0047 MDMin: 51 22:51:26 -194.241725 0.0047 MDMin: 52 22:51:27 -194.241732 0.0046 MDMin: 53 22:51:27 -194.241739 0.0045 MDMin: 54 22:51:28 -194.241745 0.0044 MDMin: 55 22:51:28 -194.241750 0.0043 MDMin: 56 22:51:28 -194.241755 0.0042 MDMin: 57 22:51:29 -194.241760 0.0041 MDMin: 58 22:51:29 -194.241765 0.0040 MDMin: 59 22:51:29 -194.241769 0.0039 MDMin: 60 22:51:30 -194.241773 0.0037 MDMin: 61 22:51:30 -194.241776 0.0036 MDMin: 62 22:51:31 -194.241778 0.0035 MDMin: 63 22:51:31 -194.241780 0.0035 MDMin: 64 22:51:31 -194.241781 0.0034 MDMin: 65 22:51:32 -194.241782 0.0033 MDMin: 66 22:51:32 -194.241784 0.0033 MDMin: 67 22:51:33 -194.241785 0.0032 MDMin: 68 22:51:33 -194.241786 0.0031 MDMin: 69 22:51:34 -194.241787 0.0030 MDMin: 70 22:51:34 -194.241789 0.0029 MDMin: 71 22:51:34 -194.241790 0.0029 MDMin: 72 22:51:35 -194.241791 0.0033 MDMin: 73 22:51:35 -194.241792 0.0028 MDMin: 74 22:51:35 -194.241793 0.0028 MDMin: 75 22:51:36 -194.241795 0.0027 MDMin: 76 22:51:36 -194.241796 0.0026 MDMin: 77 22:51:36 -194.241797 0.0026 MDMin: 78 22:51:37 -194.241798 0.0030 MDMin: 79 22:51:37 -194.241799 0.0026 MDMin: 80 22:51:37 -194.241800 0.0027 MDMin: 81 22:51:38 -194.241801 0.0026 MDMin: 82 22:51:38 -194.241802 0.0026 MDMin: 83 22:51:38 -194.241803 0.0023 MDMin: 84 22:51:39 -194.241803 0.0025 MDMin: 85 22:51:39 -194.241804 0.0022 MDMin: 86 22:51:39 -194.241804 0.0023 MDMin: 87 22:51:40 -194.241805 0.0022 MDMin: 88 22:51:40 -194.241805 0.0022 MDMin: 89 22:51:40 -194.241805 0.0022 MDMin: 90 22:51:41 -194.241806 0.0021 MDMin: 91 22:51:41 -194.241806 0.0021 MDMin: 92 22:51:41 -194.241806 0.0021 MDMin: 93 22:51:42 -194.241807 0.0020 MDMin: 94 22:51:42 -194.241807 0.0020 MDMin: 95 22:51:42 -194.241807 0.0019 MDMin: 96 22:51:43 -194.241808 0.0019 MDMin: 97 22:51:43 -194.241808 0.0018 MDMin: 98 22:51:43 -194.241808 0.0018 MDMin: 99 22:51:44 -194.241809 0.0018 MDMin: 100 22:51:44 -194.241809 0.0018 MDMin: 101 22:51:44 -194.241809 0.0019 MDMin: 102 22:51:45 -194.241810 0.0020 MDMin: 103 22:51:45 -194.241810 0.0020 MDMin: 104 22:51:45 -194.241810 0.0021 MDMin: 105 22:51:46 -194.241810 0.0021 MDMin: 106 22:51:46 -194.241811 0.0022 MDMin: 107 22:51:46 -194.241811 0.0022 MDMin: 108 22:51:46 -194.241811 0.0022 MDMin: 109 22:51:47 -194.241811 0.0023 MDMin: 110 22:51:47 -194.241812 0.0023 MDMin: 111 22:51:47 -194.241812 0.0023 MDMin: 112 22:51:48 -194.241812 0.0023 MDMin: 113 22:51:48 -194.241812 0.0023 MDMin: 114 22:51:48 -194.241812 0.0023 MDMin: 115 22:51:49 -194.241812 0.0023 MDMin: 116 22:51:49 -194.241812 0.0023 MDMin: 117 22:51:50 -194.241812 0.0022 MDMin: 118 22:51:50 -194.241812 0.0022 MDMin: 119 22:51:50 -194.241812 0.0022 MDMin: 120 22:51:51 -194.241812 0.0021 MDMin: 121 22:51:51 -194.241812 0.0021 MDMin: 122 22:51:52 -194.241812 0.0020 MDMin: 123 22:51:52 -194.241812 0.0020 MDMin: 124 22:51:52 -194.241812 0.0019 MDMin: 125 22:51:53 -194.241813 0.0022 MDMin: 126 22:51:53 -194.241812 0.0019 MDMin: 127 22:51:53 -194.241813 0.0019 MDMin: 128 22:51:54 -194.241812 0.0017 MDMin: 129 22:51:54 -194.241812 0.0017 MDMin: 130 22:51:54 -194.241812 0.0015 MDMin: 131 22:51:55 -194.241812 0.0015 MDMin: 132 22:51:55 -194.241812 0.0014 MDMin: 133 22:51:55 -194.241812 0.0013 MDMin: 134 22:51:56 -194.241812 0.0013 MDMin: 135 22:51:56 -194.241812 0.0013 MDMin: 136 22:51:56 -194.241812 0.0013 MDMin: 137 22:51:57 -194.241812 0.0013 MDMin: 138 22:51:57 -194.241812 0.0013 MDMin: 139 22:51:57 -194.241812 0.0014 MDMin: 140 22:51:58 -194.241812 0.0014 MDMin: 141 22:51:58 -194.241811 0.0014 MDMin: 142 22:51:58 -194.241811 0.0014 MDMin: 143 22:51:59 -194.241811 0.0014 MDMin: 144 22:51:59 -194.241811 0.0014 MDMin: 145 22:51:59 -194.241811 0.0014 MDMin: 146 22:52:00 -194.241811 0.0014 MDMin: 147 22:52:00 -194.241811 0.0014 MDMin: 148 22:52:00 -194.241811 0.0014 MDMin: 149 22:52:01 -194.241810 0.0014 MDMin: 150 22:52:01 -194.241810 0.0014 MDMin: 151 22:52:01 -194.241810 0.0014 MDMin: 152 22:52:02 -194.241810 0.0014 MDMin: 153 22:52:02 -194.241810 0.0014 MDMin: 154 22:52:02 -194.241809 0.0014 MDMin: 155 22:52:03 -194.241809 0.0014 MDMin: 156 22:52:03 -194.241809 0.0014 MDMin: 157 22:52:03 -194.241809 0.0015 MDMin: 158 22:52:04 -194.241809 0.0015 MDMin: 159 22:52:04 -194.241808 0.0016 MDMin: 160 22:52:04 -194.241808 0.0017 MDMin: 161 22:52:05 -194.241808 0.0017 MDMin: 162 22:52:05 -194.241808 0.0018 MDMin: 163 22:52:05 -194.241807 0.0019 MDMin: 164 22:52:06 -194.241807 0.0019 MDMin: 165 22:52:06 -194.241807 0.0020 MDMin: 166 22:52:06 -194.241807 0.0020 MDMin: 167 22:52:07 -194.241807 0.0021 MDMin: 168 22:52:07 -194.241807 0.0021 MDMin: 169 22:52:07 -194.241806 0.0022 MDMin: 170 22:52:08 -194.241806 0.0022 MDMin: 171 22:52:08 -194.241806 0.0023 MDMin: 172 22:52:09 -194.241806 0.0024 MDMin: 173 22:52:09 -194.241806 0.0024 MDMin: 174 22:52:09 -194.241806 0.0025 MDMin: 175 22:52:10 -194.241805 0.0025 MDMin: 176 22:52:10 -194.241805 0.0025 MDMin: 177 22:52:10 -194.241805 0.0026 MDMin: 178 22:52:11 -194.241805 0.0026 MDMin: 179 22:52:11 -194.241805 0.0027 MDMin: 180 22:52:11 -194.241805 0.0027 MDMin: 181 22:52:12 -194.241804 0.0027 MDMin: 182 22:52:12 -194.241804 0.0027 MDMin: 183 22:52:13 -194.241804 0.0027 MDMin: 184 22:52:13 -194.241804 0.0027 MDMin: 185 22:52:13 -194.241804 0.0027 MDMin: 186 22:52:14 -194.241804 0.0027 MDMin: 187 22:52:14 -194.241803 0.0027 MDMin: 188 22:52:14 -194.241803 0.0026 MDMin: 189 22:52:15 -194.241803 0.0026 MDMin: 190 22:52:15 -194.241803 0.0026 MDMin: 191 22:52:15 -194.241803 0.0025 MDMin: 192 22:52:16 -194.241803 0.0025 MDMin: 193 22:52:16 -194.241803 0.0024 MDMin: 194 22:52:16 -194.241802 0.0024 MDMin: 195 22:52:17 -194.241802 0.0023 MDMin: 196 22:52:17 -194.241802 0.0022 MDMin: 197 22:52:17 -194.241802 0.0022 MDMin: 198 22:52:18 -194.241802 0.0021 MDMin: 199 22:52:18 -194.241802 0.0020 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 194.241683 Iterations: 15 Function evaluations: 30 Formation Energy: 0.393098964502 Migration Energy: 0.00714467037207 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:52:26 -336.405756 0.1059 MDMin: 1 22:52:27 -336.407350 0.1044 MDMin: 2 22:52:27 -336.411965 0.1000 MDMin: 3 22:52:28 -336.419130 0.0929 MDMin: 4 22:52:28 -336.428144 0.0835 MDMin: 5 22:52:29 -336.438194 0.0725 MDMin: 6 22:52:29 -336.448493 0.0605 MDMin: 7 22:52:29 -336.458410 0.0486 MDMin: 8 22:52:30 -336.467543 0.0375 MDMin: 9 22:52:31 -336.475748 0.0292 MDMin: 10 22:52:31 -336.483032 0.0241 MDMin: 11 22:52:32 -336.489431 0.0193 MDMin: 12 22:52:32 -336.494956 0.0160 MDMin: 13 22:52:33 -336.499661 0.0136 MDMin: 14 22:52:33 -336.503598 0.0113 MDMin: 15 22:52:34 -336.506789 0.0091 MDMin: 16 22:52:34 -336.509316 0.0074 MDMin: 17 22:52:35 -336.511216 0.0062 MDMin: 18 22:52:35 -336.512587 0.0055 MDMin: 19 22:52:36 -336.513478 0.0053 MDMin: 20 22:52:37 -336.513763 0.0060 MDMin: 21 22:52:37 -336.513776 0.0060 MDMin: 22 22:52:38 -336.513802 0.0058 MDMin: 23 22:52:38 -336.513839 0.0057 MDMin: 24 22:52:39 -336.513883 0.0054 MDMin: 25 22:52:39 -336.513928 0.0052 MDMin: 26 22:52:40 -336.513972 0.0050 MDMin: 27 22:52:40 -336.514013 0.0047 MDMin: 28 22:52:41 -336.514051 0.0046 MDMin: 29 22:52:41 -336.514088 0.0045 MDMin: 30 22:52:42 -336.514126 0.0044 MDMin: 31 22:52:42 -336.514164 0.0044 MDMin: 32 22:52:43 -336.514202 0.0044 MDMin: 33 22:52:44 -336.514240 0.0044 MDMin: 34 22:52:44 -336.514278 0.0044 MDMin: 35 22:52:45 -336.514315 0.0050 MDMin: 36 22:52:45 -336.514351 0.0048 MDMin: 37 22:52:46 -336.514385 0.0050 MDMin: 38 22:52:46 -336.514418 0.0050 MDMin: 39 22:52:47 -336.514449 0.0048 MDMin: 40 22:52:47 -336.514478 0.0047 MDMin: 41 22:52:48 -336.514506 0.0046 MDMin: 42 22:52:48 -336.514531 0.0052 MDMin: 43 22:52:49 -336.514554 0.0049 MDMin: 44 22:52:49 -336.514576 0.0050 MDMin: 45 22:52:50 -336.514594 0.0048 MDMin: 46 22:52:51 -336.514612 0.0047 MDMin: 47 22:52:51 -336.514627 0.0047 MDMin: 48 22:52:52 -336.514641 0.0046 MDMin: 49 22:52:52 -336.514653 0.0046 MDMin: 50 22:52:53 -336.514664 0.0045 MDMin: 51 22:52:53 -336.514673 0.0044 MDMin: 52 22:52:54 -336.514681 0.0044 MDMin: 53 22:52:54 -336.514688 0.0043 MDMin: 54 22:52:55 -336.514694 0.0042 MDMin: 55 22:52:55 -336.514699 0.0041 MDMin: 56 22:52:56 -336.514703 0.0040 MDMin: 57 22:52:56 -336.514706 0.0039 MDMin: 58 22:52:57 -336.514710 0.0038 MDMin: 59 22:52:57 -336.514712 0.0037 MDMin: 60 22:52:58 -336.514713 0.0036 MDMin: 61 22:52:59 -336.514714 0.0035 MDMin: 62 22:52:59 -336.514716 0.0034 MDMin: 63 22:53:00 -336.514716 0.0034 MDMin: 64 22:53:00 -336.514717 0.0033 MDMin: 65 22:53:00 -336.514717 0.0032 MDMin: 66 22:53:01 -336.514718 0.0032 MDMin: 67 22:53:01 -336.514718 0.0031 MDMin: 68 22:53:02 -336.514719 0.0031 MDMin: 69 22:53:03 -336.514719 0.0035 MDMin: 70 22:53:03 -336.514719 0.0031 MDMin: 71 22:53:04 -336.514720 0.0030 MDMin: 72 22:53:04 -336.514720 0.0029 MDMin: 73 22:53:05 -336.514721 0.0029 MDMin: 74 22:53:05 -336.514721 0.0034 MDMin: 75 22:53:06 -336.514721 0.0030 MDMin: 76 22:53:06 -336.514722 0.0030 MDMin: 77 22:53:07 -336.514722 0.0029 MDMin: 78 22:53:08 -336.514722 0.0028 MDMin: 79 22:53:08 -336.514723 0.0027 MDMin: 80 22:53:09 -336.514723 0.0027 MDMin: 81 22:53:09 -336.514723 0.0026 MDMin: 82 22:53:10 -336.514723 0.0026 MDMin: 83 22:53:10 -336.514724 0.0024 MDMin: 84 22:53:11 -336.514724 0.0025 MDMin: 85 22:53:11 -336.514724 0.0022 MDMin: 86 22:53:12 -336.514725 0.0024 MDMin: 87 22:53:12 -336.514725 0.0023 MDMin: 88 22:53:13 -336.514725 0.0022 MDMin: 89 22:53:13 -336.514725 0.0022 MDMin: 90 22:53:14 -336.514725 0.0022 MDMin: 91 22:53:14 -336.514725 0.0021 MDMin: 92 22:53:15 -336.514726 0.0021 MDMin: 93 22:53:16 -336.514726 0.0020 MDMin: 94 22:53:16 -336.514726 0.0020 MDMin: 95 22:53:17 -336.514726 0.0020 MDMin: 96 22:53:17 -336.514726 0.0021 MDMin: 97 22:53:18 -336.514726 0.0019 MDMin: 98 22:53:18 -336.514727 0.0019 MDMin: 99 22:53:19 -336.514727 0.0019 MDMin: 100 22:53:19 -336.514727 0.0019 MDMin: 101 22:53:20 -336.514727 0.0020 MDMin: 102 22:53:20 -336.514727 0.0020 MDMin: 103 22:53:21 -336.514727 0.0021 MDMin: 104 22:53:22 -336.514727 0.0021 MDMin: 105 22:53:22 -336.514727 0.0021 MDMin: 106 22:53:23 -336.514728 0.0022 MDMin: 107 22:53:23 -336.514728 0.0022 MDMin: 108 22:53:24 -336.514728 0.0022 MDMin: 109 22:53:24 -336.514728 0.0022 MDMin: 110 22:53:25 -336.514728 0.0022 MDMin: 111 22:53:25 -336.514728 0.0022 MDMin: 112 22:53:26 -336.514728 0.0022 MDMin: 113 22:53:26 -336.514728 0.0022 MDMin: 114 22:53:27 -336.514728 0.0022 MDMin: 115 22:53:27 -336.514728 0.0022 MDMin: 116 22:53:28 -336.514728 0.0021 MDMin: 117 22:53:29 -336.514729 0.0021 MDMin: 118 22:53:29 -336.514728 0.0021 MDMin: 119 22:53:30 -336.514729 0.0020 MDMin: 120 22:53:30 -336.514729 0.0020 MDMin: 121 22:53:31 -336.514729 0.0020 MDMin: 122 22:53:31 -336.514729 0.0018 MDMin: 123 22:53:32 -336.514728 0.0019 MDMin: 124 22:53:32 -336.514729 0.0022 MDMin: 125 22:53:33 -336.514729 0.0020 MDMin: 126 22:53:33 -336.514729 0.0019 MDMin: 127 22:53:34 -336.514729 0.0018 MDMin: 128 22:53:34 -336.514728 0.0017 MDMin: 129 22:53:35 -336.514729 0.0017 MDMin: 130 22:53:35 -336.514728 0.0016 MDMin: 131 22:53:36 -336.514728 0.0015 MDMin: 132 22:53:36 -336.514728 0.0014 MDMin: 133 22:53:37 -336.514728 0.0014 MDMin: 134 22:53:37 -336.514728 0.0014 MDMin: 135 22:53:37 -336.514728 0.0014 MDMin: 136 22:53:38 -336.514728 0.0014 MDMin: 137 22:53:38 -336.514728 0.0014 MDMin: 138 22:53:39 -336.514728 0.0014 MDMin: 139 22:53:39 -336.514728 0.0014 MDMin: 140 22:53:40 -336.514727 0.0014 MDMin: 141 22:53:40 -336.514727 0.0014 MDMin: 142 22:53:41 -336.514727 0.0014 MDMin: 143 22:53:41 -336.514727 0.0014 MDMin: 144 22:53:42 -336.514727 0.0014 MDMin: 145 22:53:42 -336.514727 0.0014 MDMin: 146 22:53:43 -336.514727 0.0014 MDMin: 147 22:53:43 -336.514727 0.0014 MDMin: 148 22:53:44 -336.514727 0.0014 MDMin: 149 22:53:45 -336.514727 0.0014 MDMin: 150 22:53:45 -336.514726 0.0014 MDMin: 151 22:53:46 -336.514726 0.0014 MDMin: 152 22:53:46 -336.514726 0.0014 MDMin: 153 22:53:47 -336.514726 0.0014 MDMin: 154 22:53:47 -336.514726 0.0014 MDMin: 155 22:53:48 -336.514726 0.0014 MDMin: 156 22:53:49 -336.514726 0.0014 MDMin: 157 22:53:49 -336.514725 0.0014 MDMin: 158 22:53:50 -336.514725 0.0014 MDMin: 159 22:53:51 -336.514725 0.0014 MDMin: 160 22:53:51 -336.514725 0.0015 MDMin: 161 22:53:52 -336.514725 0.0015 MDMin: 162 22:53:52 -336.514724 0.0016 MDMin: 163 22:53:53 -336.514724 0.0017 MDMin: 164 22:53:53 -336.514724 0.0017 MDMin: 165 22:53:54 -336.514724 0.0018 MDMin: 166 22:53:55 -336.514723 0.0018 MDMin: 167 22:53:55 -336.514723 0.0019 MDMin: 168 22:53:56 -336.514723 0.0020 MDMin: 169 22:53:56 -336.514723 0.0021 MDMin: 170 22:53:57 -336.514723 0.0021 MDMin: 171 22:53:57 -336.514722 0.0022 MDMin: 172 22:53:58 -336.514722 0.0022 MDMin: 173 22:53:58 -336.514722 0.0023 MDMin: 174 22:53:59 -336.514722 0.0023 MDMin: 175 22:53:59 -336.514722 0.0024 MDMin: 176 22:54:00 -336.514722 0.0024 MDMin: 177 22:54:01 -336.514722 0.0024 MDMin: 178 22:54:02 -336.514721 0.0025 MDMin: 179 22:54:02 -336.514721 0.0025 MDMin: 180 22:54:03 -336.514721 0.0025 MDMin: 181 22:54:03 -336.514721 0.0026 MDMin: 182 22:54:04 -336.514721 0.0026 MDMin: 183 22:54:05 -336.514721 0.0026 MDMin: 184 22:54:05 -336.514721 0.0027 MDMin: 185 22:54:06 -336.514721 0.0027 MDMin: 186 22:54:06 -336.514720 0.0027 MDMin: 187 22:54:07 -336.514720 0.0027 MDMin: 188 22:54:07 -336.514720 0.0027 MDMin: 189 22:54:08 -336.514720 0.0027 MDMin: 190 22:54:08 -336.514720 0.0027 MDMin: 191 22:54:09 -336.514720 0.0027 MDMin: 192 22:54:10 -336.514720 0.0027 MDMin: 193 22:54:10 -336.514720 0.0027 MDMin: 194 22:54:11 -336.514720 0.0026 MDMin: 195 22:54:12 -336.514720 0.0025 MDMin: 196 22:54:12 -336.514719 0.0025 MDMin: 197 22:54:13 -336.514719 0.0024 MDMin: 198 22:54:13 -336.514719 0.0023 MDMin: 199 22:54:14 -336.514719 0.0022 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 336.514604 Iterations: 15 Function evaluations: 30 Formation Energy: 0.389285572733 Migration Energy: 0.0064328793905 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:54:24 -534.958158 0.1056 MDMin: 1 22:54:25 -534.959748 0.1041 MDMin: 2 22:54:26 -534.964356 0.0997 MDMin: 3 22:54:27 -534.971510 0.0926 MDMin: 4 22:54:28 -534.980509 0.0833 MDMin: 5 22:54:29 -534.990541 0.0722 MDMin: 6 22:54:30 -535.000821 0.0602 MDMin: 7 22:54:31 -535.010719 0.0482 MDMin: 8 22:54:31 -535.019831 0.0373 MDMin: 9 22:54:32 -535.028029 0.0295 MDMin: 10 22:54:33 -535.035293 0.0238 MDMin: 11 22:54:34 -535.041675 0.0194 MDMin: 12 22:54:34 -535.047196 0.0160 MDMin: 13 22:54:35 -535.051879 0.0136 MDMin: 14 22:54:36 -535.055803 0.0110 MDMin: 15 22:54:37 -535.059000 0.0091 MDMin: 16 22:54:38 -535.061524 0.0073 MDMin: 17 22:54:39 -535.063432 0.0061 MDMin: 18 22:54:40 -535.064823 0.0055 MDMin: 19 22:54:41 -535.065743 0.0054 MDMin: 20 22:54:42 -535.066065 0.0061 MDMin: 21 22:54:43 -535.066132 0.0058 MDMin: 22 22:54:43 -535.066201 0.0054 MDMin: 23 22:54:44 -535.066266 0.0051 MDMin: 24 22:54:45 -535.066323 0.0048 MDMin: 25 22:54:46 -535.066373 0.0045 MDMin: 26 22:54:47 -535.066419 0.0044 MDMin: 27 22:54:47 -535.066466 0.0043 MDMin: 28 22:54:48 -535.066512 0.0042 MDMin: 29 22:54:49 -535.066558 0.0042 MDMin: 30 22:54:50 -535.066604 0.0042 MDMin: 31 22:54:51 -535.066651 0.0042 MDMin: 32 22:54:51 -535.066696 0.0049 MDMin: 33 22:54:52 -535.066740 0.0047 MDMin: 34 22:54:53 -535.066782 0.0049 MDMin: 35 22:54:54 -535.066823 0.0047 MDMin: 36 22:54:54 -535.066863 0.0046 MDMin: 37 22:54:55 -535.066900 0.0046 MDMin: 38 22:54:56 -535.066936 0.0045 MDMin: 39 22:54:57 -535.066968 0.0045 MDMin: 40 22:54:58 -535.067000 0.0051 MDMin: 41 22:54:58 -535.067028 0.0048 MDMin: 42 22:54:59 -535.067054 0.0047 MDMin: 43 22:55:00 -535.067078 0.0046 MDMin: 44 22:55:01 -535.067099 0.0046 MDMin: 45 22:55:02 -535.067119 0.0045 MDMin: 46 22:55:02 -535.067137 0.0044 MDMin: 47 22:55:03 -535.067153 0.0044 MDMin: 48 22:55:04 -535.067167 0.0043 MDMin: 49 22:55:04 -535.067179 0.0042 MDMin: 50 22:55:05 -535.067191 0.0041 MDMin: 51 22:55:06 -535.067200 0.0041 MDMin: 52 22:55:07 -535.067209 0.0040 MDMin: 53 22:55:07 -535.067216 0.0039 MDMin: 54 22:55:08 -535.067222 0.0038 MDMin: 55 22:55:09 -535.067228 0.0036 MDMin: 56 22:55:09 -535.067231 0.0036 MDMin: 57 22:55:10 -535.067233 0.0035 MDMin: 58 22:55:11 -535.067235 0.0035 MDMin: 59 22:55:12 -535.067236 0.0034 MDMin: 60 22:55:12 -535.067238 0.0033 MDMin: 61 22:55:13 -535.067240 0.0033 MDMin: 62 22:55:14 -535.067241 0.0032 MDMin: 63 22:55:15 -535.067243 0.0031 MDMin: 64 22:55:16 -535.067244 0.0031 MDMin: 65 22:55:16 -535.067245 0.0031 MDMin: 66 22:55:17 -535.067246 0.0030 MDMin: 67 22:55:18 -535.067248 0.0030 MDMin: 68 22:55:19 -535.067249 0.0032 MDMin: 69 22:55:20 -535.067250 0.0029 MDMin: 70 22:55:20 -535.067251 0.0029 MDMin: 71 22:55:21 -535.067252 0.0028 MDMin: 72 22:55:22 -535.067254 0.0033 MDMin: 73 22:55:23 -535.067254 0.0029 MDMin: 74 22:55:23 -535.067256 0.0029 MDMin: 75 22:55:24 -535.067256 0.0027 MDMin: 76 22:55:25 -535.067257 0.0028 MDMin: 77 22:55:25 -535.067258 0.0025 MDMin: 78 22:55:26 -535.067259 0.0027 MDMin: 79 22:55:27 -535.067259 0.0024 MDMin: 80 22:55:28 -535.067260 0.0026 MDMin: 81 22:55:28 -535.067260 0.0024 MDMin: 82 22:55:29 -535.067260 0.0024 MDMin: 83 22:55:30 -535.067261 0.0024 MDMin: 84 22:55:31 -535.067261 0.0023 MDMin: 85 22:55:31 -535.067261 0.0023 MDMin: 86 22:55:32 -535.067262 0.0023 MDMin: 87 22:55:33 -535.067262 0.0022 MDMin: 88 22:55:34 -535.067262 0.0022 MDMin: 89 22:55:34 -535.067263 0.0021 MDMin: 90 22:55:35 -535.067263 0.0021 MDMin: 91 22:55:36 -535.067263 0.0020 MDMin: 92 22:55:37 -535.067263 0.0020 MDMin: 93 22:55:37 -535.067264 0.0019 MDMin: 94 22:55:38 -535.067264 0.0018 MDMin: 95 22:55:39 -535.067264 0.0019 MDMin: 96 22:55:40 -535.067265 0.0019 MDMin: 97 22:55:41 -535.067265 0.0020 MDMin: 98 22:55:42 -535.067265 0.0020 MDMin: 99 22:55:42 -535.067265 0.0021 MDMin: 100 22:55:43 -535.067266 0.0021 MDMin: 101 22:55:44 -535.067266 0.0021 MDMin: 102 22:55:45 -535.067266 0.0022 MDMin: 103 22:55:45 -535.067266 0.0022 MDMin: 104 22:55:46 -535.067266 0.0022 MDMin: 105 22:55:47 -535.067266 0.0022 MDMin: 106 22:55:48 -535.067267 0.0022 MDMin: 107 22:55:49 -535.067267 0.0022 MDMin: 108 22:55:49 -535.067267 0.0022 MDMin: 109 22:55:50 -535.067267 0.0022 MDMin: 110 22:55:51 -535.067267 0.0021 MDMin: 111 22:55:52 -535.067267 0.0021 MDMin: 112 22:55:52 -535.067267 0.0021 MDMin: 113 22:55:53 -535.067268 0.0021 MDMin: 114 22:55:54 -535.067267 0.0019 MDMin: 115 22:55:55 -535.067268 0.0020 MDMin: 116 22:55:55 -535.067268 0.0020 MDMin: 117 22:55:56 -535.067268 0.0019 MDMin: 118 22:55:57 -535.067268 0.0019 MDMin: 119 22:55:58 -535.067268 0.0018 MDMin: 120 22:55:58 -535.067268 0.0021 MDMin: 121 22:55:59 -535.067268 0.0019 MDMin: 122 22:56:00 -535.067268 0.0018 MDMin: 123 22:56:01 -535.067268 0.0017 MDMin: 124 22:56:01 -535.067268 0.0016 MDMin: 125 22:56:02 -535.067268 0.0015 MDMin: 126 22:56:03 -535.067268 0.0014 MDMin: 127 22:56:03 -535.067268 0.0014 MDMin: 128 22:56:04 -535.067267 0.0014 MDMin: 129 22:56:05 -535.067268 0.0014 MDMin: 130 22:56:06 -535.067267 0.0016 MDMin: 131 22:56:07 -535.067268 0.0014 MDMin: 132 22:56:08 -535.067267 0.0014 MDMin: 133 22:56:08 -535.067267 0.0014 MDMin: 134 22:56:09 -535.067267 0.0014 MDMin: 135 22:56:10 -535.067267 0.0014 MDMin: 136 22:56:11 -535.067267 0.0014 MDMin: 137 22:56:12 -535.067267 0.0014 MDMin: 138 22:56:12 -535.067267 0.0014 MDMin: 139 22:56:13 -535.067267 0.0014 MDMin: 140 22:56:14 -535.067267 0.0014 MDMin: 141 22:56:15 -535.067267 0.0014 MDMin: 142 22:56:15 -535.067267 0.0014 MDMin: 143 22:56:16 -535.067266 0.0014 MDMin: 144 22:56:17 -535.067266 0.0014 MDMin: 145 22:56:17 -535.067266 0.0014 MDMin: 146 22:56:18 -535.067266 0.0014 MDMin: 147 22:56:19 -535.067266 0.0014 MDMin: 148 22:56:19 -535.067266 0.0014 MDMin: 149 22:56:20 -535.067265 0.0014 MDMin: 150 22:56:21 -535.067265 0.0014 MDMin: 151 22:56:22 -535.067265 0.0014 MDMin: 152 22:56:23 -535.067265 0.0014 MDMin: 153 22:56:23 -535.067265 0.0015 MDMin: 154 22:56:24 -535.067265 0.0015 MDMin: 155 22:56:25 -535.067264 0.0016 MDMin: 156 22:56:26 -535.067264 0.0016 MDMin: 157 22:56:26 -535.067264 0.0017 MDMin: 158 22:56:27 -535.067264 0.0017 MDMin: 159 22:56:28 -535.067264 0.0018 MDMin: 160 22:56:29 -535.067264 0.0018 MDMin: 161 22:56:30 -535.067264 0.0019 MDMin: 162 22:56:31 -535.067263 0.0019 MDMin: 163 22:56:31 -535.067263 0.0020 MDMin: 164 22:56:32 -535.067263 0.0020 MDMin: 165 22:56:33 -535.067263 0.0021 MDMin: 166 22:56:33 -535.067263 0.0021 MDMin: 167 22:56:34 -535.067263 0.0022 MDMin: 168 22:56:35 -535.067263 0.0022 MDMin: 169 22:56:35 -535.067263 0.0023 MDMin: 170 22:56:36 -535.067262 0.0023 MDMin: 171 22:56:37 -535.067262 0.0024 MDMin: 172 22:56:38 -535.067262 0.0024 MDMin: 173 22:56:39 -535.067262 0.0025 MDMin: 174 22:56:39 -535.067262 0.0025 MDMin: 175 22:56:40 -535.067262 0.0026 MDMin: 176 22:56:41 -535.067262 0.0026 MDMin: 177 22:56:42 -535.067262 0.0027 MDMin: 178 22:56:43 -535.067261 0.0027 MDMin: 179 22:56:43 -535.067261 0.0027 MDMin: 180 22:56:44 -535.067261 0.0028 MDMin: 181 22:56:45 -535.067261 0.0027 MDMin: 182 22:56:46 -535.067261 0.0027 MDMin: 183 22:56:47 -535.067261 0.0027 MDMin: 184 22:56:48 -535.067260 0.0027 MDMin: 185 22:56:49 -535.067260 0.0027 MDMin: 186 22:56:49 -535.067260 0.0027 MDMin: 187 22:56:50 -535.067260 0.0026 MDMin: 188 22:56:51 -535.067260 0.0026 MDMin: 189 22:56:52 -535.067260 0.0025 MDMin: 190 22:56:53 -535.067259 0.0025 MDMin: 191 22:56:54 -535.067260 0.0024 MDMin: 192 22:56:55 -535.067259 0.0023 MDMin: 193 22:56:56 -535.067259 0.0023 MDMin: 194 22:56:57 -535.067259 0.0021 MDMin: 195 22:56:57 -535.067259 0.0022 MDMin: 196 22:56:58 -535.067259 0.0021 MDMin: 197 22:56:59 -535.067259 0.0021 MDMin: 198 22:57:00 -535.067259 0.0020 MDMin: 199 22:57:01 -535.067258 0.0023 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 535.067145 Iterations: 15 Function evaluations: 30 Formation Energy: 0.387459298672 Migration Energy: 0.00611718757921 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.007144670372071005, 0.39309896450234305] [6, 0.0064328793905019666, 0.38928557273334263] [7, 0.006117187579206984, 0.3874592986719563] [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: [0.007144670372071005, 0.0064328793905019666] Fitting Results: (array([0.00545514, 0.21119073]), 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: [0.0064328793905019666, 0.006117187579206984] Fitting Results: (array([0.00558026, 0.18416516]), 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: [0.007144670372071005, 0.0064328793905019666, 0.006117187579206984] Fitting Results: (array([0.00551123, 0.20334618]), array([6.07192775e-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: [0.39309896450234305, 0.38928557273334263] Fitting Results: (array([0.3840474 , 1.13144591]), 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: [0.38928557273334263, 0.3874592986719563] Fitting Results: (array([0.38435319, 1.06539364]), 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: [0.39309896450234305, 0.38928557273334263, 0.3874592986719563] Fitting Results: (array([0.38418449, 1.11227331]), array([3.62703871e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.0055802629237761475, 0.00023455174673718806] Vacancy Formation Energy: [0.3843531947565277, 0.0002315064094163666] FIRE Uncertainty: 0.00015853204718 [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" 0.0055802629237761475 "source-unit" "eV" "source-std-uncert-value" 0.00023455174673718806 } "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" 5.79138569534 "source-unit" "angstrom" } "host-b" { "source-value" 5.79138569534 "source-unit" "angstrom" } "host-c" { "source-value" 5.79138569534 "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" [ "Rb" ] } } { "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" 0.3843531947565277 "source-unit" "eV" "source-std-uncert-value" 0.0002315064094163666 } "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" 5.79138569534 "source-unit" "angstrom" } "host-b" { "source-value" 5.79138569534 "source-unit" "angstrom" } "host-c" { "source-value" 5.79138569534 "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" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.5633889670874466 "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" 5.79138569534 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.79138569534 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.79138569534 "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" [ "Rb" ] } } ]