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 Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Rb__MO_754498969542_004 bcc [5.7913857132196505] 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 11:36:30 -194.132667 0.1063 MDMin: 1 11:36:30 -194.134269 0.1048 MDMin: 2 11:36:31 -194.138909 0.1004 MDMin: 3 11:36:32 -194.146113 0.0933 MDMin: 4 11:36:32 -194.155173 0.0839 MDMin: 5 11:36:33 -194.165276 0.0728 MDMin: 6 11:36:33 -194.175628 0.0608 MDMin: 7 11:36:34 -194.185591 0.0488 MDMin: 8 11:36:34 -194.194759 0.0377 MDMin: 9 11:36:35 -194.202971 0.0285 MDMin: 10 11:36:35 -194.210253 0.0233 MDMin: 11 11:36:36 -194.216657 0.0190 MDMin: 12 11:36:36 -194.222210 0.0163 MDMin: 13 11:36:37 -194.226944 0.0139 MDMin: 14 11:36:38 -194.230939 0.0114 MDMin: 15 11:36:38 -194.234198 0.0093 MDMin: 16 11:36:39 -194.236750 0.0076 MDMin: 17 11:36:39 -194.238657 0.0063 MDMin: 18 11:36:40 -194.239987 0.0055 MDMin: 19 11:36:40 -194.240794 0.0059 MDMin: 20 11:36:40 -194.240986 0.0081 MDMin: 21 11:36:41 -194.240994 0.0080 MDMin: 22 11:36:41 -194.241017 0.0078 MDMin: 23 11:36:41 -194.241051 0.0075 MDMin: 24 11:36:42 -194.241093 0.0070 MDMin: 25 11:36:42 -194.241137 0.0065 MDMin: 26 11:36:43 -194.241178 0.0060 MDMin: 27 11:36:44 -194.241216 0.0055 MDMin: 28 11:36:44 -194.241248 0.0052 MDMin: 29 11:36:45 -194.241279 0.0049 MDMin: 30 11:36:45 -194.241308 0.0048 MDMin: 31 11:36:46 -194.241338 0.0047 MDMin: 32 11:36:47 -194.241367 0.0047 MDMin: 33 11:36:47 -194.241396 0.0047 MDMin: 34 11:36:48 -194.241425 0.0047 MDMin: 35 11:36:49 -194.241453 0.0047 MDMin: 36 11:36:49 -194.241480 0.0053 MDMin: 37 11:36:50 -194.241506 0.0052 MDMin: 38 11:36:51 -194.241531 0.0050 MDMin: 39 11:36:51 -194.241554 0.0055 MDMin: 40 11:36:52 -194.241575 0.0055 MDMin: 41 11:36:53 -194.241596 0.0053 MDMin: 42 11:36:54 -194.241614 0.0052 MDMin: 43 11:36:54 -194.241632 0.0051 MDMin: 44 11:36:55 -194.241647 0.0050 MDMin: 45 11:36:55 -194.241662 0.0050 MDMin: 46 11:36:56 -194.241675 0.0049 MDMin: 47 11:36:57 -194.241687 0.0049 MDMin: 48 11:36:57 -194.241698 0.0048 MDMin: 49 11:36:59 -194.241708 0.0048 MDMin: 50 11:37:00 -194.241716 0.0047 MDMin: 51 11:37:01 -194.241725 0.0047 MDMin: 52 11:37:02 -194.241732 0.0046 MDMin: 53 11:37:02 -194.241739 0.0045 MDMin: 54 11:37:03 -194.241745 0.0044 MDMin: 55 11:37:04 -194.241750 0.0043 MDMin: 56 11:37:05 -194.241755 0.0042 MDMin: 57 11:37:06 -194.241760 0.0041 MDMin: 58 11:37:07 -194.241765 0.0040 MDMin: 59 11:37:07 -194.241769 0.0039 MDMin: 60 11:37:08 -194.241773 0.0037 MDMin: 61 11:37:09 -194.241776 0.0036 MDMin: 62 11:37:10 -194.241778 0.0035 MDMin: 63 11:37:11 -194.241780 0.0035 MDMin: 64 11:37:11 -194.241781 0.0034 MDMin: 65 11:37:12 -194.241783 0.0033 MDMin: 66 11:37:13 -194.241784 0.0032 MDMin: 67 11:37:14 -194.241785 0.0032 MDMin: 68 11:37:15 -194.241787 0.0031 MDMin: 69 11:37:16 -194.241788 0.0030 MDMin: 70 11:37:17 -194.241789 0.0029 MDMin: 71 11:37:18 -194.241790 0.0028 MDMin: 72 11:37:18 -194.241792 0.0032 MDMin: 73 11:37:18 -194.241793 0.0028 MDMin: 74 11:37:19 -194.241794 0.0027 MDMin: 75 11:37:20 -194.241795 0.0027 MDMin: 76 11:37:21 -194.241796 0.0026 MDMin: 77 11:37:22 -194.241797 0.0026 MDMin: 78 11:37:22 -194.241798 0.0030 MDMin: 79 11:37:23 -194.241799 0.0026 MDMin: 80 11:37:23 -194.241800 0.0027 MDMin: 81 11:37:24 -194.241801 0.0026 MDMin: 82 11:37:25 -194.241802 0.0026 MDMin: 83 11:37:26 -194.241803 0.0023 MDMin: 84 11:37:27 -194.241803 0.0025 MDMin: 85 11:37:29 -194.241804 0.0023 MDMin: 86 11:37:31 -194.241804 0.0023 MDMin: 87 11:37:32 -194.241805 0.0022 MDMin: 88 11:37:33 -194.241805 0.0022 MDMin: 89 11:37:35 -194.241805 0.0022 MDMin: 90 11:37:36 -194.241806 0.0021 MDMin: 91 11:37:37 -194.241806 0.0021 MDMin: 92 11:37:39 -194.241806 0.0021 MDMin: 93 11:37:40 -194.241807 0.0020 MDMin: 94 11:37:41 -194.241807 0.0020 MDMin: 95 11:37:42 -194.241808 0.0019 MDMin: 96 11:37:43 -194.241808 0.0019 MDMin: 97 11:37:44 -194.241808 0.0018 MDMin: 98 11:37:46 -194.241808 0.0018 MDMin: 99 11:37:48 -194.241809 0.0018 MDMin: 100 11:37:49 -194.241809 0.0018 MDMin: 101 11:37:50 -194.241809 0.0019 MDMin: 102 11:37:52 -194.241810 0.0020 MDMin: 103 11:37:53 -194.241810 0.0020 MDMin: 104 11:37:54 -194.241810 0.0021 MDMin: 105 11:37:55 -194.241811 0.0021 MDMin: 106 11:37:56 -194.241811 0.0022 MDMin: 107 11:37:57 -194.241811 0.0022 MDMin: 108 11:37:58 -194.241811 0.0022 MDMin: 109 11:37:59 -194.241811 0.0023 MDMin: 110 11:38:01 -194.241811 0.0023 MDMin: 111 11:38:01 -194.241812 0.0023 MDMin: 112 11:38:02 -194.241812 0.0023 MDMin: 113 11:38:03 -194.241812 0.0023 MDMin: 114 11:38:04 -194.241812 0.0023 MDMin: 115 11:38:05 -194.241812 0.0023 MDMin: 116 11:38:07 -194.241812 0.0023 MDMin: 117 11:38:07 -194.241812 0.0022 MDMin: 118 11:38:08 -194.241812 0.0022 MDMin: 119 11:38:09 -194.241812 0.0022 MDMin: 120 11:38:11 -194.241812 0.0021 MDMin: 121 11:38:12 -194.241812 0.0021 MDMin: 122 11:38:13 -194.241812 0.0020 MDMin: 123 11:38:14 -194.241812 0.0020 MDMin: 124 11:38:15 -194.241812 0.0019 MDMin: 125 11:38:17 -194.241813 0.0022 MDMin: 126 11:38:18 -194.241812 0.0019 MDMin: 127 11:38:18 -194.241813 0.0019 MDMin: 128 11:38:20 -194.241812 0.0017 MDMin: 129 11:38:22 -194.241812 0.0017 MDMin: 130 11:38:24 -194.241812 0.0015 MDMin: 131 11:38:25 -194.241812 0.0015 MDMin: 132 11:38:26 -194.241812 0.0014 MDMin: 133 11:38:27 -194.241812 0.0013 MDMin: 134 11:38:28 -194.241812 0.0013 MDMin: 135 11:38:29 -194.241812 0.0013 MDMin: 136 11:38:30 -194.241812 0.0013 MDMin: 137 11:38:32 -194.241812 0.0013 MDMin: 138 11:38:32 -194.241812 0.0013 MDMin: 139 11:38:33 -194.241812 0.0014 MDMin: 140 11:38:34 -194.241812 0.0014 MDMin: 141 11:38:35 -194.241812 0.0014 MDMin: 142 11:38:36 -194.241811 0.0014 MDMin: 143 11:38:38 -194.241811 0.0014 MDMin: 144 11:38:39 -194.241811 0.0014 MDMin: 145 11:38:40 -194.241811 0.0014 MDMin: 146 11:38:41 -194.241811 0.0014 MDMin: 147 11:38:43 -194.241811 0.0014 MDMin: 148 11:38:44 -194.241810 0.0014 MDMin: 149 11:38:46 -194.241810 0.0014 MDMin: 150 11:38:47 -194.241810 0.0014 MDMin: 151 11:38:48 -194.241810 0.0014 MDMin: 152 11:38:49 -194.241810 0.0014 MDMin: 153 11:38:51 -194.241810 0.0014 MDMin: 154 11:38:53 -194.241809 0.0014 MDMin: 155 11:38:54 -194.241809 0.0014 MDMin: 156 11:38:55 -194.241809 0.0014 MDMin: 157 11:38:55 -194.241809 0.0015 MDMin: 158 11:38:56 -194.241808 0.0015 MDMin: 159 11:38:57 -194.241808 0.0016 MDMin: 160 11:38:59 -194.241808 0.0017 MDMin: 161 11:39:00 -194.241808 0.0017 MDMin: 162 11:39:01 -194.241808 0.0018 MDMin: 163 11:39:02 -194.241808 0.0019 MDMin: 164 11:39:04 -194.241807 0.0019 MDMin: 165 11:39:04 -194.241807 0.0020 MDMin: 166 11:39:05 -194.241807 0.0020 MDMin: 167 11:39:06 -194.241807 0.0021 MDMin: 168 11:39:07 -194.241807 0.0021 MDMin: 169 11:39:07 -194.241807 0.0022 MDMin: 170 11:39:08 -194.241806 0.0023 MDMin: 171 11:39:09 -194.241806 0.0023 MDMin: 172 11:39:11 -194.241806 0.0024 MDMin: 173 11:39:12 -194.241806 0.0024 MDMin: 174 11:39:13 -194.241806 0.0025 MDMin: 175 11:39:15 -194.241806 0.0025 MDMin: 176 11:39:16 -194.241805 0.0025 MDMin: 177 11:39:17 -194.241805 0.0026 MDMin: 178 11:39:19 -194.241805 0.0026 MDMin: 179 11:39:20 -194.241805 0.0027 MDMin: 180 11:39:21 -194.241805 0.0027 MDMin: 181 11:39:22 -194.241804 0.0027 MDMin: 182 11:39:23 -194.241804 0.0027 MDMin: 183 11:39:24 -194.241804 0.0027 MDMin: 184 11:39:25 -194.241804 0.0027 MDMin: 185 11:39:27 -194.241804 0.0027 MDMin: 186 11:39:28 -194.241803 0.0027 MDMin: 187 11:39:29 -194.241803 0.0027 MDMin: 188 11:39:30 -194.241803 0.0026 MDMin: 189 11:39:31 -194.241803 0.0026 MDMin: 190 11:39:32 -194.241803 0.0026 MDMin: 191 11:39:33 -194.241803 0.0025 MDMin: 192 11:39:35 -194.241803 0.0025 MDMin: 193 11:39:36 -194.241803 0.0024 MDMin: 194 11:39:36 -194.241802 0.0024 MDMin: 195 11:39:38 -194.241802 0.0023 MDMin: 196 11:39:39 -194.241802 0.0022 MDMin: 197 11:39:40 -194.241802 0.0022 MDMin: 198 11:39:41 -194.241802 0.0021 MDMin: 199 11:39:42 -194.241802 0.0020 MDMin: 200 11:39:43 -194.241801 0.0019 [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: 0.3931105141958824 Migration Energy: 0.007133117254539911 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:39:49 -336.405421 0.1062 MDMin: 1 11:39:51 -336.407020 0.1047 MDMin: 2 11:39:52 -336.411652 0.1003 MDMin: 3 11:39:54 -336.418844 0.0932 MDMin: 4 11:39:55 -336.427889 0.0838 MDMin: 5 11:39:56 -336.437971 0.0727 MDMin: 6 11:39:58 -336.448300 0.0607 MDMin: 7 11:39:59 -336.458241 0.0487 MDMin: 8 11:40:00 -336.467392 0.0376 MDMin: 9 11:40:02 -336.475609 0.0291 MDMin: 10 11:40:03 -336.482910 0.0240 MDMin: 11 11:40:03 -336.489315 0.0192 MDMin: 12 11:40:04 -336.494848 0.0160 MDMin: 13 11:40:05 -336.499563 0.0136 MDMin: 14 11:40:06 -336.503510 0.0111 MDMin: 15 11:40:08 -336.506718 0.0092 MDMin: 16 11:40:08 -336.509255 0.0074 MDMin: 17 11:40:09 -336.511166 0.0062 MDMin: 18 11:40:10 -336.512550 0.0054 MDMin: 19 11:40:12 -336.513455 0.0053 MDMin: 20 11:40:12 -336.513749 0.0058 MDMin: 21 11:40:13 -336.513792 0.0057 MDMin: 22 11:40:14 -336.513843 0.0055 MDMin: 23 11:40:15 -336.513897 0.0052 MDMin: 24 11:40:16 -336.513949 0.0050 MDMin: 25 11:40:17 -336.513995 0.0047 MDMin: 26 11:40:18 -336.514037 0.0046 MDMin: 27 11:40:19 -336.514076 0.0045 MDMin: 28 11:40:20 -336.514116 0.0044 MDMin: 29 11:40:21 -336.514155 0.0043 MDMin: 30 11:40:22 -336.514194 0.0043 MDMin: 31 11:40:23 -336.514233 0.0043 MDMin: 32 11:40:24 -336.514272 0.0043 MDMin: 33 11:40:25 -336.514310 0.0050 MDMin: 34 11:40:26 -336.514346 0.0048 MDMin: 35 11:40:27 -336.514381 0.0050 MDMin: 36 11:40:28 -336.514415 0.0048 MDMin: 37 11:40:30 -336.514447 0.0047 MDMin: 38 11:40:30 -336.514477 0.0047 MDMin: 39 11:40:32 -336.514505 0.0046 MDMin: 40 11:40:33 -336.514530 0.0052 MDMin: 41 11:40:33 -336.514554 0.0049 MDMin: 42 11:40:34 -336.514575 0.0050 MDMin: 43 11:40:35 -336.514595 0.0048 MDMin: 44 11:40:37 -336.514612 0.0047 MDMin: 45 11:40:38 -336.514628 0.0047 MDMin: 46 11:40:39 -336.514642 0.0046 MDMin: 47 11:40:40 -336.514654 0.0045 MDMin: 48 11:40:41 -336.514664 0.0045 MDMin: 49 11:40:43 -336.514674 0.0044 MDMin: 50 11:40:44 -336.514682 0.0043 MDMin: 51 11:40:45 -336.514689 0.0043 MDMin: 52 11:40:46 -336.514694 0.0042 MDMin: 53 11:40:48 -336.514699 0.0041 MDMin: 54 11:40:49 -336.514703 0.0040 MDMin: 55 11:40:50 -336.514707 0.0039 MDMin: 56 11:40:51 -336.514710 0.0038 MDMin: 57 11:40:52 -336.514712 0.0036 MDMin: 58 11:40:53 -336.514712 0.0035 MDMin: 59 11:40:54 -336.514714 0.0035 MDMin: 60 11:40:55 -336.514715 0.0034 MDMin: 61 11:40:55 -336.514716 0.0033 MDMin: 62 11:40:57 -336.514717 0.0033 MDMin: 63 11:40:57 -336.514717 0.0032 MDMin: 64 11:40:58 -336.514718 0.0032 MDMin: 65 11:40:59 -336.514718 0.0031 MDMin: 66 11:40:59 -336.514718 0.0031 MDMin: 67 11:41:00 -336.514719 0.0035 MDMin: 68 11:41:01 -336.514719 0.0031 MDMin: 69 11:41:02 -336.514720 0.0030 MDMin: 70 11:41:03 -336.514720 0.0029 MDMin: 71 11:41:03 -336.514721 0.0029 MDMin: 72 11:41:05 -336.514721 0.0034 MDMin: 73 11:41:06 -336.514721 0.0030 MDMin: 74 11:41:06 -336.514722 0.0030 MDMin: 75 11:41:07 -336.514722 0.0028 MDMin: 76 11:41:08 -336.514722 0.0028 MDMin: 77 11:41:09 -336.514723 0.0027 MDMin: 78 11:41:10 -336.514723 0.0027 MDMin: 79 11:41:11 -336.514723 0.0026 MDMin: 80 11:41:12 -336.514723 0.0026 MDMin: 81 11:41:13 -336.514724 0.0024 MDMin: 82 11:41:14 -336.514724 0.0025 MDMin: 83 11:41:14 -336.514723 0.0022 MDMin: 84 11:41:16 -336.514724 0.0023 MDMin: 85 11:41:17 -336.514725 0.0023 MDMin: 86 11:41:18 -336.514725 0.0022 MDMin: 87 11:41:19 -336.514725 0.0022 MDMin: 88 11:41:20 -336.514725 0.0022 MDMin: 89 11:41:21 -336.514725 0.0021 MDMin: 90 11:41:22 -336.514725 0.0021 MDMin: 91 11:41:23 -336.514726 0.0020 MDMin: 92 11:41:24 -336.514726 0.0020 MDMin: 93 11:41:25 -336.514726 0.0019 MDMin: 94 11:41:26 -336.514726 0.0021 MDMin: 95 11:41:27 -336.514726 0.0019 MDMin: 96 11:41:28 -336.514726 0.0019 MDMin: 97 11:41:28 -336.514727 0.0019 MDMin: 98 11:41:29 -336.514727 0.0019 MDMin: 99 11:41:29 -336.514727 0.0020 MDMin: 100 11:41:30 -336.514727 0.0020 MDMin: 101 11:41:30 -336.514727 0.0021 MDMin: 102 11:41:31 -336.514727 0.0021 MDMin: 103 11:41:32 -336.514727 0.0021 MDMin: 104 11:41:33 -336.514727 0.0022 MDMin: 105 11:41:34 -336.514728 0.0022 MDMin: 106 11:41:36 -336.514728 0.0022 MDMin: 107 11:41:36 -336.514728 0.0022 MDMin: 108 11:41:37 -336.514728 0.0022 MDMin: 109 11:41:38 -336.514728 0.0022 MDMin: 110 11:41:39 -336.514728 0.0022 MDMin: 111 11:41:40 -336.514728 0.0022 MDMin: 112 11:41:41 -336.514728 0.0022 MDMin: 113 11:41:41 -336.514728 0.0022 MDMin: 114 11:41:42 -336.514728 0.0021 MDMin: 115 11:41:43 -336.514729 0.0021 MDMin: 116 11:41:44 -336.514728 0.0021 MDMin: 117 11:41:45 -336.514729 0.0020 MDMin: 118 11:41:46 -336.514729 0.0020 MDMin: 119 11:41:47 -336.514729 0.0020 MDMin: 120 11:41:47 -336.514729 0.0019 MDMin: 121 11:41:48 -336.514729 0.0018 MDMin: 122 11:41:49 -336.514729 0.0022 MDMin: 123 11:41:50 -336.514729 0.0019 MDMin: 124 11:41:51 -336.514729 0.0019 MDMin: 125 11:41:52 -336.514729 0.0018 MDMin: 126 11:41:53 -336.514728 0.0017 MDMin: 127 11:41:53 -336.514729 0.0017 MDMin: 128 11:41:54 -336.514728 0.0016 MDMin: 129 11:41:55 -336.514728 0.0015 MDMin: 130 11:41:56 -336.514728 0.0014 MDMin: 131 11:41:56 -336.514728 0.0014 MDMin: 132 11:41:57 -336.514728 0.0014 MDMin: 133 11:41:58 -336.514728 0.0014 MDMin: 134 11:41:59 -336.514728 0.0014 MDMin: 135 11:42:00 -336.514728 0.0014 MDMin: 136 11:42:00 -336.514728 0.0014 MDMin: 137 11:42:01 -336.514728 0.0014 MDMin: 138 11:42:02 -336.514727 0.0014 MDMin: 139 11:42:03 -336.514728 0.0014 MDMin: 140 11:42:04 -336.514727 0.0014 MDMin: 141 11:42:05 -336.514727 0.0014 MDMin: 142 11:42:06 -336.514727 0.0014 MDMin: 143 11:42:07 -336.514727 0.0014 MDMin: 144 11:42:07 -336.514727 0.0014 MDMin: 145 11:42:08 -336.514727 0.0014 MDMin: 146 11:42:09 -336.514727 0.0014 MDMin: 147 11:42:09 -336.514727 0.0014 MDMin: 148 11:42:10 -336.514726 0.0014 MDMin: 149 11:42:11 -336.514726 0.0014 MDMin: 150 11:42:11 -336.514726 0.0014 MDMin: 151 11:42:12 -336.514726 0.0014 MDMin: 152 11:42:12 -336.514726 0.0014 MDMin: 153 11:42:13 -336.514726 0.0014 MDMin: 154 11:42:13 -336.514725 0.0014 MDMin: 155 11:42:14 -336.514725 0.0014 MDMin: 156 11:42:14 -336.514725 0.0014 MDMin: 157 11:42:15 -336.514725 0.0014 MDMin: 158 11:42:16 -336.514725 0.0015 MDMin: 159 11:42:16 -336.514724 0.0015 MDMin: 160 11:42:17 -336.514724 0.0016 MDMin: 161 11:42:18 -336.514724 0.0016 MDMin: 162 11:42:19 -336.514724 0.0017 MDMin: 163 11:42:19 -336.514724 0.0018 MDMin: 164 11:42:20 -336.514723 0.0018 MDMin: 165 11:42:20 -336.514723 0.0019 MDMin: 166 11:42:21 -336.514723 0.0020 MDMin: 167 11:42:21 -336.514723 0.0020 MDMin: 168 11:42:22 -336.514723 0.0021 MDMin: 169 11:42:23 -336.514723 0.0021 MDMin: 170 11:42:23 -336.514722 0.0022 MDMin: 171 11:42:24 -336.514722 0.0022 MDMin: 172 11:42:25 -336.514722 0.0023 MDMin: 173 11:42:26 -336.514722 0.0023 MDMin: 174 11:42:26 -336.514722 0.0023 MDMin: 175 11:42:27 -336.514722 0.0024 MDMin: 176 11:42:27 -336.514722 0.0024 MDMin: 177 11:42:28 -336.514721 0.0025 MDMin: 178 11:42:29 -336.514721 0.0025 MDMin: 179 11:42:29 -336.514721 0.0025 MDMin: 180 11:42:30 -336.514721 0.0026 MDMin: 181 11:42:31 -336.514721 0.0026 MDMin: 182 11:42:31 -336.514721 0.0026 MDMin: 183 11:42:32 -336.514721 0.0027 MDMin: 184 11:42:33 -336.514720 0.0027 MDMin: 185 11:42:33 -336.514720 0.0027 MDMin: 186 11:42:34 -336.514720 0.0027 MDMin: 187 11:42:35 -336.514720 0.0027 MDMin: 188 11:42:35 -336.514720 0.0027 MDMin: 189 11:42:36 -336.514720 0.0027 MDMin: 190 11:42:37 -336.514720 0.0027 MDMin: 191 11:42:37 -336.514720 0.0027 MDMin: 192 11:42:38 -336.514720 0.0026 MDMin: 193 11:42:38 -336.514720 0.0025 MDMin: 194 11:42:39 -336.514719 0.0025 MDMin: 195 11:42:40 -336.514719 0.0024 MDMin: 196 11:42:40 -336.514719 0.0023 MDMin: 197 11:42:41 -336.514719 0.0022 MDMin: 198 11:42:41 -336.514719 0.0022 MDMin: 199 11:42:41 -336.514719 0.0021 MDMin: 200 11:42:42 -336.514719 0.0020 [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: 0.38934538954060827 Migration Energy: 0.006372931273006088 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 11:42:46 -534.958394 0.1053 MDMin: 1 11:42:47 -534.959984 0.1038 MDMin: 2 11:42:48 -534.964590 0.0994 MDMin: 3 11:42:48 -534.971740 0.0923 MDMin: 4 11:42:49 -534.980733 0.0830 MDMin: 5 11:42:50 -534.990754 0.0720 MDMin: 6 11:42:50 -535.001022 0.0601 MDMin: 7 11:42:51 -535.010902 0.0482 MDMin: 8 11:42:52 -535.019997 0.0372 MDMin: 9 11:42:52 -535.028175 0.0294 MDMin: 10 11:42:53 -535.035413 0.0237 MDMin: 11 11:42:53 -535.041774 0.0193 MDMin: 12 11:42:53 -535.047271 0.0160 MDMin: 13 11:42:54 -535.051936 0.0135 MDMin: 14 11:42:54 -535.055843 0.0110 MDMin: 15 11:42:55 -535.059026 0.0091 MDMin: 16 11:42:55 -535.061539 0.0073 MDMin: 17 11:42:56 -535.063439 0.0061 MDMin: 18 11:42:56 -535.064825 0.0055 MDMin: 19 11:42:57 -535.065740 0.0054 MDMin: 20 11:42:57 -535.066062 0.0059 MDMin: 21 11:42:58 -535.066128 0.0057 MDMin: 22 11:42:58 -535.066197 0.0054 MDMin: 23 11:42:58 -535.066262 0.0051 MDMin: 24 11:42:59 -535.066319 0.0048 MDMin: 25 11:42:59 -535.066369 0.0045 MDMin: 26 11:43:00 -535.066415 0.0044 MDMin: 27 11:43:00 -535.066461 0.0043 MDMin: 28 11:43:00 -535.066508 0.0042 MDMin: 29 11:43:01 -535.066554 0.0042 MDMin: 30 11:43:01 -535.066601 0.0042 MDMin: 31 11:43:01 -535.066647 0.0042 MDMin: 32 11:43:02 -535.066692 0.0049 MDMin: 33 11:43:02 -535.066736 0.0047 MDMin: 34 11:43:02 -535.066779 0.0049 MDMin: 35 11:43:03 -535.066820 0.0047 MDMin: 36 11:43:03 -535.066860 0.0046 MDMin: 37 11:43:04 -535.066897 0.0045 MDMin: 38 11:43:04 -535.066933 0.0045 MDMin: 39 11:43:05 -535.066966 0.0045 MDMin: 40 11:43:05 -535.066997 0.0051 MDMin: 41 11:43:06 -535.067026 0.0048 MDMin: 42 11:43:06 -535.067052 0.0047 MDMin: 43 11:43:06 -535.067076 0.0046 MDMin: 44 11:43:07 -535.067098 0.0046 MDMin: 45 11:43:07 -535.067118 0.0045 MDMin: 46 11:43:08 -535.067136 0.0044 MDMin: 47 11:43:08 -535.067152 0.0044 MDMin: 48 11:43:09 -535.067166 0.0043 MDMin: 49 11:43:09 -535.067179 0.0042 MDMin: 50 11:43:09 -535.067190 0.0041 MDMin: 51 11:43:10 -535.067200 0.0041 MDMin: 52 11:43:10 -535.067208 0.0040 MDMin: 53 11:43:10 -535.067216 0.0039 MDMin: 54 11:43:11 -535.067222 0.0038 MDMin: 55 11:43:11 -535.067227 0.0036 MDMin: 56 11:43:12 -535.067231 0.0036 MDMin: 57 11:43:12 -535.067233 0.0035 MDMin: 58 11:43:12 -535.067235 0.0035 MDMin: 59 11:43:13 -535.067236 0.0034 MDMin: 60 11:43:13 -535.067238 0.0033 MDMin: 61 11:43:14 -535.067239 0.0033 MDMin: 62 11:43:14 -535.067241 0.0032 MDMin: 63 11:43:15 -535.067242 0.0031 MDMin: 64 11:43:15 -535.067244 0.0031 MDMin: 65 11:43:16 -535.067245 0.0031 MDMin: 66 11:43:16 -535.067247 0.0030 MDMin: 67 11:43:16 -535.067248 0.0030 MDMin: 68 11:43:17 -535.067249 0.0033 MDMin: 69 11:43:17 -535.067250 0.0029 MDMin: 70 11:43:18 -535.067251 0.0029 MDMin: 71 11:43:18 -535.067252 0.0028 MDMin: 72 11:43:19 -535.067253 0.0033 MDMin: 73 11:43:19 -535.067254 0.0029 MDMin: 74 11:43:20 -535.067255 0.0029 MDMin: 75 11:43:20 -535.067256 0.0027 MDMin: 76 11:43:20 -535.067257 0.0028 MDMin: 77 11:43:21 -535.067258 0.0025 MDMin: 78 11:43:21 -535.067258 0.0027 MDMin: 79 11:43:22 -535.067259 0.0023 MDMin: 80 11:43:22 -535.067260 0.0026 MDMin: 81 11:43:22 -535.067260 0.0024 MDMin: 82 11:43:23 -535.067260 0.0024 MDMin: 83 11:43:23 -535.067261 0.0024 MDMin: 84 11:43:24 -535.067261 0.0023 MDMin: 85 11:43:24 -535.067261 0.0023 MDMin: 86 11:43:25 -535.067262 0.0023 MDMin: 87 11:43:25 -535.067262 0.0022 MDMin: 88 11:43:26 -535.067262 0.0022 MDMin: 89 11:43:26 -535.067262 0.0021 MDMin: 90 11:43:26 -535.067263 0.0021 MDMin: 91 11:43:27 -535.067263 0.0020 MDMin: 92 11:43:27 -535.067263 0.0020 MDMin: 93 11:43:27 -535.067264 0.0019 MDMin: 94 11:43:28 -535.067264 0.0018 MDMin: 95 11:43:28 -535.067264 0.0019 MDMin: 96 11:43:29 -535.067265 0.0019 MDMin: 97 11:43:29 -535.067265 0.0020 MDMin: 98 11:43:30 -535.067265 0.0020 MDMin: 99 11:43:30 -535.067265 0.0021 MDMin: 100 11:43:31 -535.067266 0.0021 MDMin: 101 11:43:31 -535.067266 0.0021 MDMin: 102 11:43:31 -535.067266 0.0022 MDMin: 103 11:43:32 -535.067266 0.0022 MDMin: 104 11:43:32 -535.067266 0.0022 MDMin: 105 11:43:32 -535.067266 0.0022 MDMin: 106 11:43:33 -535.067267 0.0022 MDMin: 107 11:43:33 -535.067267 0.0022 MDMin: 108 11:43:34 -535.067267 0.0022 MDMin: 109 11:43:34 -535.067267 0.0022 MDMin: 110 11:43:35 -535.067267 0.0021 MDMin: 111 11:43:35 -535.067267 0.0021 MDMin: 112 11:43:36 -535.067267 0.0021 MDMin: 113 11:43:36 -535.067267 0.0021 MDMin: 114 11:43:36 -535.067268 0.0019 MDMin: 115 11:43:37 -535.067268 0.0020 MDMin: 116 11:43:37 -535.067268 0.0020 MDMin: 117 11:43:38 -535.067268 0.0019 MDMin: 118 11:43:38 -535.067268 0.0019 MDMin: 119 11:43:38 -535.067268 0.0018 MDMin: 120 11:43:39 -535.067268 0.0021 MDMin: 121 11:43:39 -535.067268 0.0019 MDMin: 122 11:43:40 -535.067268 0.0018 MDMin: 123 11:43:40 -535.067268 0.0017 MDMin: 124 11:43:41 -535.067268 0.0016 MDMin: 125 11:43:41 -535.067268 0.0015 MDMin: 126 11:43:41 -535.067268 0.0014 MDMin: 127 11:43:42 -535.067268 0.0014 MDMin: 128 11:43:42 -535.067268 0.0014 MDMin: 129 11:43:42 -535.067267 0.0014 MDMin: 130 11:43:43 -535.067268 0.0016 MDMin: 131 11:43:43 -535.067267 0.0014 MDMin: 132 11:43:43 -535.067268 0.0014 MDMin: 133 11:43:44 -535.067267 0.0014 MDMin: 134 11:43:44 -535.067267 0.0014 MDMin: 135 11:43:44 -535.067267 0.0014 MDMin: 136 11:43:45 -535.067267 0.0014 MDMin: 137 11:43:45 -535.067267 0.0014 MDMin: 138 11:43:45 -535.067267 0.0014 MDMin: 139 11:43:46 -535.067267 0.0014 MDMin: 140 11:43:46 -535.067267 0.0014 MDMin: 141 11:43:47 -535.067267 0.0014 MDMin: 142 11:43:47 -535.067267 0.0014 MDMin: 143 11:43:47 -535.067266 0.0014 MDMin: 144 11:43:48 -535.067266 0.0014 MDMin: 145 11:43:48 -535.067266 0.0014 MDMin: 146 11:43:49 -535.067266 0.0014 MDMin: 147 11:43:49 -535.067266 0.0014 MDMin: 148 11:43:49 -535.067266 0.0014 MDMin: 149 11:43:50 -535.067266 0.0014 MDMin: 150 11:43:50 -535.067265 0.0014 MDMin: 151 11:43:51 -535.067265 0.0014 MDMin: 152 11:43:51 -535.067265 0.0014 MDMin: 153 11:43:52 -535.067265 0.0014 MDMin: 154 11:43:52 -535.067265 0.0015 MDMin: 155 11:43:53 -535.067264 0.0016 MDMin: 156 11:43:53 -535.067264 0.0016 MDMin: 157 11:43:54 -535.067264 0.0017 MDMin: 158 11:43:54 -535.067264 0.0017 MDMin: 159 11:43:54 -535.067264 0.0018 MDMin: 160 11:43:55 -535.067264 0.0018 MDMin: 161 11:43:55 -535.067264 0.0019 MDMin: 162 11:43:56 -535.067264 0.0019 MDMin: 163 11:43:56 -535.067263 0.0020 MDMin: 164 11:43:57 -535.067263 0.0020 MDMin: 165 11:43:57 -535.067263 0.0021 MDMin: 166 11:43:57 -535.067263 0.0021 MDMin: 167 11:43:58 -535.067263 0.0022 MDMin: 168 11:43:58 -535.067263 0.0022 MDMin: 169 11:43:59 -535.067263 0.0023 MDMin: 170 11:43:59 -535.067262 0.0023 MDMin: 171 11:43:59 -535.067262 0.0024 MDMin: 172 11:44:00 -535.067262 0.0024 MDMin: 173 11:44:00 -535.067262 0.0025 MDMin: 174 11:44:01 -535.067262 0.0025 MDMin: 175 11:44:01 -535.067262 0.0026 MDMin: 176 11:44:02 -535.067262 0.0026 MDMin: 177 11:44:02 -535.067261 0.0027 MDMin: 178 11:44:02 -535.067261 0.0027 MDMin: 179 11:44:03 -535.067261 0.0027 MDMin: 180 11:44:03 -535.067261 0.0027 MDMin: 181 11:44:04 -535.067261 0.0028 MDMin: 182 11:44:05 -535.067261 0.0027 MDMin: 183 11:44:05 -535.067261 0.0027 MDMin: 184 11:44:06 -535.067261 0.0027 MDMin: 185 11:44:06 -535.067260 0.0027 MDMin: 186 11:44:06 -535.067260 0.0027 MDMin: 187 11:44:07 -535.067260 0.0026 MDMin: 188 11:44:07 -535.067260 0.0026 MDMin: 189 11:44:07 -535.067260 0.0025 MDMin: 190 11:44:08 -535.067260 0.0025 MDMin: 191 11:44:08 -535.067259 0.0024 MDMin: 192 11:44:08 -535.067259 0.0023 MDMin: 193 11:44:09 -535.067259 0.0023 MDMin: 194 11:44:09 -535.067259 0.0021 MDMin: 195 11:44:10 -535.067259 0.0022 MDMin: 196 11:44:10 -535.067259 0.0021 MDMin: 197 11:44:10 -535.067259 0.0021 MDMin: 198 11:44:11 -535.067259 0.0020 MDMin: 199 11:44:11 -535.067258 0.0019 MDMin: 200 11:44:12 -535.067258 0.0022 [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: 0.38761783641052716 Migration Energy: 0.005958662324701436 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.007133117254539911, 0.3931105141958824] [6, 0.006372931273006088, 0.38934538954060827] [7, 0.005958662324701436, 0.38761783641052716] [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: [0.007133117254539911, 0.006372931273006088] Fitting Results: (array([0.00532872, 0.22554969]), 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: [0.006372931273006088, 0.005958662324701436] Fitting Results: (array([0.00525408, 0.24167211]), 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: [0.007133117254539911, 0.006372931273006088, 0.005958662324701436] Fitting Results: (array([0.00529526, 0.23022945]), array([2.16091319e-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: [0.3931105141958824, 0.38934538954060827] Fitting Results: (array([0.38417352, 1.1171249 ]), 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: [0.38934538954060827, 0.38761783641052716] Fitting Results: (array([0.38467964, 1.00780281]), 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: [0.3931105141958824, 0.38934538954060827, 0.38761783641052716] Fitting Results: (array([0.38440041, 1.08539263]), array([9.93556598e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.005254078916561239, 4.117953451905458e-05] Vacancy Formation Energy: [0.38467963581133413, 0.0002792280727821894] 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" 0.005254078916561239 "source-unit" "eV" "source-std-uncert-value" 4.117953451905458e-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" [ "bcc" ] } "host-a" { "source-value" 5.7913857132196505 "source-unit" "angstrom" } "host-b" { "source-value" 5.7913857132196505 "source-unit" "angstrom" } "host-c" { "source-value" 5.7913857132196505 "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" 0.38467963581133413 "source-unit" "eV" "source-std-uncert-value" 0.0002792280727821894 } "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" 5.7913857132196505 "source-unit" "angstrom" } "host-b" { "source-value" 5.7913857132196505 "source-unit" "angstrom" } "host-c" { "source-value" 5.7913857132196505 "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" -1.563388967087457 "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" 5.7913857132196505 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.7913857132196505 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.7913857132196505 "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" ] } } ]