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: Na Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Na__MO_707981543254_001 bcc [4.42748749256] 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 -248.426168 0.1842 MDMin: 1 22:51:07 -248.430928 0.1783 MDMin: 2 22:51:07 -248.444116 0.1617 MDMin: 3 22:51:08 -248.462819 0.1359 MDMin: 4 22:51:08 -248.483333 0.1047 MDMin: 5 22:51:08 -248.502592 0.0732 MDMin: 6 22:51:09 -248.519132 0.0478 MDMin: 7 22:51:09 -248.532924 0.0356 MDMin: 8 22:51:09 -248.544283 0.0290 MDMin: 9 22:51:10 -248.553336 0.0225 MDMin: 10 22:51:10 -248.560190 0.0166 MDMin: 11 22:51:11 -248.565041 0.0129 MDMin: 12 22:51:11 -248.568135 0.0110 MDMin: 13 22:51:11 -248.569260 0.0141 MDMin: 14 22:51:12 -248.569480 0.0118 MDMin: 15 22:51:12 -248.569686 0.0102 MDMin: 16 22:51:13 -248.569847 0.0091 MDMin: 17 22:51:13 -248.569978 0.0087 MDMin: 18 22:51:13 -248.570102 0.0090 MDMin: 19 22:51:14 -248.570221 0.0088 MDMin: 20 22:51:14 -248.570335 0.0094 MDMin: 21 22:51:14 -248.570441 0.0097 MDMin: 22 22:51:14 -248.570537 0.0093 MDMin: 23 22:51:15 -248.570625 0.0092 MDMin: 24 22:51:15 -248.570701 0.0090 MDMin: 25 22:51:16 -248.570769 0.0089 MDMin: 26 22:51:16 -248.570826 0.0088 MDMin: 27 22:51:16 -248.570880 0.0103 MDMin: 28 22:51:17 -248.570923 0.0090 MDMin: 29 22:51:17 -248.570959 0.0092 MDMin: 30 22:51:17 -248.570988 0.0083 MDMin: 31 22:51:18 -248.571010 0.0091 MDMin: 32 22:51:18 -248.571024 0.0074 MDMin: 33 22:51:19 -248.571035 0.0089 MDMin: 34 22:51:19 -248.571047 0.0078 MDMin: 35 22:51:19 -248.571053 0.0079 MDMin: 36 22:51:20 -248.571058 0.0078 MDMin: 37 22:51:20 -248.571064 0.0077 MDMin: 38 22:51:20 -248.571069 0.0075 MDMin: 39 22:51:21 -248.571075 0.0074 MDMin: 40 22:51:21 -248.571081 0.0072 MDMin: 41 22:51:21 -248.571087 0.0070 MDMin: 42 22:51:22 -248.571093 0.0068 MDMin: 43 22:51:22 -248.571098 0.0066 MDMin: 44 22:51:22 -248.571103 0.0063 MDMin: 45 22:51:23 -248.571111 0.0062 MDMin: 46 22:51:23 -248.571117 0.0057 MDMin: 47 22:51:23 -248.571121 0.0059 MDMin: 48 22:51:24 -248.571125 0.0052 MDMin: 49 22:51:24 -248.571128 0.0054 MDMin: 50 22:51:24 -248.571130 0.0052 MDMin: 51 22:51:25 -248.571132 0.0051 MDMin: 52 22:51:25 -248.571134 0.0050 MDMin: 53 22:51:25 -248.571136 0.0049 MDMin: 54 22:51:26 -248.571138 0.0047 MDMin: 55 22:51:26 -248.571140 0.0046 MDMin: 56 22:51:26 -248.571142 0.0044 MDMin: 57 22:51:27 -248.571146 0.0053 MDMin: 58 22:51:27 -248.571149 0.0042 MDMin: 59 22:51:27 -248.571152 0.0044 MDMin: 60 22:51:28 -248.571155 0.0037 MDMin: 61 22:51:28 -248.571157 0.0040 MDMin: 62 22:51:28 -248.571160 0.0036 MDMin: 63 22:51:29 -248.571161 0.0039 MDMin: 64 22:51:29 -248.571162 0.0035 MDMin: 65 22:51:29 -248.571164 0.0037 MDMin: 66 22:51:30 -248.571166 0.0034 MDMin: 67 22:51:30 -248.571167 0.0043 MDMin: 68 22:51:31 -248.571168 0.0037 MDMin: 69 22:51:31 -248.571169 0.0036 MDMin: 70 22:51:31 -248.571170 0.0035 MDMin: 71 22:51:32 -248.571171 0.0034 MDMin: 72 22:51:32 -248.571172 0.0033 MDMin: 73 22:51:33 -248.571173 0.0032 MDMin: 74 22:51:33 -248.571174 0.0032 MDMin: 75 22:51:33 -248.571175 0.0032 MDMin: 76 22:51:34 -248.571176 0.0031 MDMin: 77 22:51:34 -248.571177 0.0031 MDMin: 78 22:51:35 -248.571178 0.0031 MDMin: 79 22:51:35 -248.571178 0.0029 MDMin: 80 22:51:35 -248.571179 0.0039 MDMin: 81 22:51:36 -248.571179 0.0038 MDMin: 82 22:51:36 -248.571180 0.0035 MDMin: 83 22:51:36 -248.571180 0.0034 MDMin: 84 22:51:37 -248.571181 0.0033 MDMin: 85 22:51:37 -248.571181 0.0033 MDMin: 86 22:51:37 -248.571181 0.0032 MDMin: 87 22:51:38 -248.571182 0.0031 MDMin: 88 22:51:38 -248.571182 0.0031 MDMin: 89 22:51:38 -248.571183 0.0030 MDMin: 90 22:51:39 -248.571183 0.0029 MDMin: 91 22:51:39 -248.571184 0.0030 MDMin: 92 22:51:39 -248.571184 0.0031 MDMin: 93 22:51:39 -248.571185 0.0032 MDMin: 94 22:51:40 -248.571185 0.0033 MDMin: 95 22:51:40 -248.571185 0.0034 MDMin: 96 22:51:40 -248.571186 0.0035 MDMin: 97 22:51:41 -248.571186 0.0036 MDMin: 98 22:51:41 -248.571186 0.0036 MDMin: 99 22:51:41 -248.571186 0.0036 MDMin: 100 22:51:42 -248.571187 0.0037 MDMin: 101 22:51:42 -248.571187 0.0037 MDMin: 102 22:51:42 -248.571187 0.0038 MDMin: 103 22:51:43 -248.571187 0.0038 MDMin: 104 22:51:43 -248.571187 0.0038 MDMin: 105 22:51:44 -248.571188 0.0039 MDMin: 106 22:51:44 -248.571188 0.0039 MDMin: 107 22:51:44 -248.571188 0.0039 MDMin: 108 22:51:44 -248.571188 0.0039 MDMin: 109 22:51:45 -248.571189 0.0039 MDMin: 110 22:51:45 -248.571189 0.0039 MDMin: 111 22:51:45 -248.571189 0.0039 MDMin: 112 22:51:45 -248.571190 0.0039 MDMin: 113 22:51:46 -248.571190 0.0038 MDMin: 114 22:51:46 -248.571191 0.0037 MDMin: 115 22:51:46 -248.571192 0.0037 MDMin: 116 22:51:46 -248.571192 0.0037 MDMin: 117 22:51:47 -248.571193 0.0036 MDMin: 118 22:51:47 -248.571193 0.0036 MDMin: 119 22:51:47 -248.571193 0.0035 MDMin: 120 22:51:48 -248.571194 0.0035 MDMin: 121 22:51:48 -248.571194 0.0034 MDMin: 122 22:51:48 -248.571194 0.0033 MDMin: 123 22:51:49 -248.571195 0.0032 MDMin: 124 22:51:49 -248.571195 0.0031 MDMin: 125 22:51:49 -248.571195 0.0030 MDMin: 126 22:51:50 -248.571195 0.0027 MDMin: 127 22:51:50 -248.571196 0.0029 MDMin: 128 22:51:50 -248.571196 0.0026 MDMin: 129 22:51:51 -248.571196 0.0027 MDMin: 130 22:51:51 -248.571196 0.0024 MDMin: 131 22:51:51 -248.571196 0.0024 MDMin: 132 22:51:51 -248.571197 0.0022 MDMin: 133 22:51:52 -248.571197 0.0022 MDMin: 134 22:51:52 -248.571197 0.0021 MDMin: 135 22:51:53 -248.571197 0.0021 MDMin: 136 22:51:53 -248.571197 0.0021 MDMin: 137 22:51:53 -248.571197 0.0021 MDMin: 138 22:51:54 -248.571197 0.0021 MDMin: 139 22:51:54 -248.571197 0.0021 MDMin: 140 22:51:54 -248.571197 0.0022 MDMin: 141 22:51:55 -248.571197 0.0022 MDMin: 142 22:51:55 -248.571197 0.0022 MDMin: 143 22:51:55 -248.571197 0.0022 MDMin: 144 22:51:56 -248.571198 0.0022 MDMin: 145 22:51:56 -248.571198 0.0023 MDMin: 146 22:51:56 -248.571198 0.0023 MDMin: 147 22:51:56 -248.571198 0.0023 MDMin: 148 22:51:57 -248.571198 0.0023 MDMin: 149 22:51:57 -248.571198 0.0023 MDMin: 150 22:51:57 -248.571198 0.0023 MDMin: 151 22:51:58 -248.571198 0.0030 MDMin: 152 22:51:58 -248.571198 0.0031 MDMin: 153 22:51:58 -248.571198 0.0031 MDMin: 154 22:51:58 -248.571198 0.0030 MDMin: 155 22:51:59 -248.571198 0.0029 MDMin: 156 22:51:59 -248.571198 0.0029 MDMin: 157 22:51:59 -248.571197 0.0028 MDMin: 158 22:52:00 -248.571197 0.0028 MDMin: 159 22:52:00 -248.571197 0.0028 MDMin: 160 22:52:00 -248.571197 0.0028 MDMin: 161 22:52:01 -248.571197 0.0028 MDMin: 162 22:52:01 -248.571197 0.0030 MDMin: 163 22:52:01 -248.571197 0.0031 MDMin: 164 22:52:01 -248.571197 0.0041 MDMin: 165 22:52:02 -248.571197 0.0038 MDMin: 166 22:52:02 -248.571197 0.0039 MDMin: 167 22:52:02 -248.571197 0.0039 MDMin: 168 22:52:03 -248.571197 0.0040 MDMin: 169 22:52:03 -248.571196 0.0040 MDMin: 170 22:52:04 -248.571196 0.0041 MDMin: 171 22:52:04 -248.571196 0.0042 MDMin: 172 22:52:04 -248.571196 0.0043 MDMin: 173 22:52:04 -248.571196 0.0043 MDMin: 174 22:52:05 -248.571196 0.0044 MDMin: 175 22:52:05 -248.571196 0.0045 MDMin: 176 22:52:05 -248.571196 0.0045 MDMin: 177 22:52:06 -248.571196 0.0046 MDMin: 178 22:52:06 -248.571196 0.0046 MDMin: 179 22:52:06 -248.571195 0.0047 MDMin: 180 22:52:07 -248.571195 0.0047 MDMin: 181 22:52:07 -248.571195 0.0047 MDMin: 182 22:52:07 -248.571195 0.0047 MDMin: 183 22:52:07 -248.571195 0.0047 MDMin: 184 22:52:08 -248.571195 0.0047 MDMin: 185 22:52:08 -248.571195 0.0046 MDMin: 186 22:52:08 -248.571194 0.0046 MDMin: 187 22:52:09 -248.571194 0.0046 MDMin: 188 22:52:09 -248.571194 0.0045 MDMin: 189 22:52:09 -248.571194 0.0044 MDMin: 190 22:52:10 -248.571194 0.0044 MDMin: 191 22:52:10 -248.571194 0.0043 MDMin: 192 22:52:10 -248.571194 0.0042 MDMin: 193 22:52:10 -248.571193 0.0041 MDMin: 194 22:52:11 -248.571193 0.0040 MDMin: 195 22:52:11 -248.571193 0.0038 MDMin: 196 22:52:11 -248.571193 0.0037 MDMin: 197 22:52:12 -248.571193 0.0036 MDMin: 198 22:52:12 -248.571193 0.0035 MDMin: 199 22:52:12 -248.571192 0.0034 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 248.571045 Iterations: 15 Function evaluations: 30 Formation Energy: 0.530139996184 Migration Energy: 0.00921411178118 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:52:20 -430.512037 0.1837 MDMin: 1 22:52:20 -430.516799 0.1778 MDMin: 2 22:52:20 -430.529998 0.1608 MDMin: 3 22:52:21 -430.548703 0.1352 MDMin: 4 22:52:22 -430.569237 0.1044 MDMin: 5 22:52:22 -430.588515 0.0727 MDMin: 6 22:52:23 -430.605174 0.0501 MDMin: 7 22:52:23 -430.619055 0.0356 MDMin: 8 22:52:24 -430.630386 0.0285 MDMin: 9 22:52:24 -430.639368 0.0222 MDMin: 10 22:52:25 -430.646177 0.0167 MDMin: 11 22:52:25 -430.651038 0.0133 MDMin: 12 22:52:26 -430.654220 0.0123 MDMin: 13 22:52:26 -430.655526 0.0149 MDMin: 14 22:52:27 -430.655873 0.0116 MDMin: 15 22:52:27 -430.656108 0.0093 MDMin: 16 22:52:28 -430.656286 0.0086 MDMin: 17 22:52:28 -430.656459 0.0083 MDMin: 18 22:52:29 -430.656626 0.0081 MDMin: 19 22:52:29 -430.656785 0.0082 MDMin: 20 22:52:30 -430.656931 0.0087 MDMin: 21 22:52:30 -430.657065 0.0082 MDMin: 22 22:52:30 -430.657183 0.0082 MDMin: 23 22:52:31 -430.657286 0.0081 MDMin: 24 22:52:31 -430.657375 0.0090 MDMin: 25 22:52:32 -430.657451 0.0098 MDMin: 26 22:52:32 -430.657512 0.0087 MDMin: 27 22:52:33 -430.657560 0.0087 MDMin: 28 22:52:33 -430.657596 0.0080 MDMin: 29 22:52:34 -430.657620 0.0083 MDMin: 30 22:52:34 -430.657633 0.0077 MDMin: 31 22:52:35 -430.657648 0.0077 MDMin: 32 22:52:35 -430.657654 0.0077 MDMin: 33 22:52:35 -430.657660 0.0076 MDMin: 34 22:52:36 -430.657665 0.0076 MDMin: 35 22:52:36 -430.657670 0.0075 MDMin: 36 22:52:37 -430.657676 0.0074 MDMin: 37 22:52:37 -430.657681 0.0073 MDMin: 38 22:52:38 -430.657686 0.0072 MDMin: 39 22:52:39 -430.657690 0.0070 MDMin: 40 22:52:39 -430.657694 0.0069 MDMin: 41 22:52:40 -430.657697 0.0067 MDMin: 42 22:52:40 -430.657700 0.0065 MDMin: 43 22:52:41 -430.657702 0.0063 MDMin: 44 22:52:41 -430.657705 0.0061 MDMin: 45 22:52:42 -430.657708 0.0057 MDMin: 46 22:52:42 -430.657710 0.0059 MDMin: 47 22:52:43 -430.657712 0.0056 MDMin: 48 22:52:43 -430.657713 0.0055 MDMin: 49 22:52:44 -430.657714 0.0054 MDMin: 50 22:52:44 -430.657714 0.0053 MDMin: 51 22:52:45 -430.657715 0.0052 MDMin: 52 22:52:45 -430.657716 0.0051 MDMin: 53 22:52:46 -430.657717 0.0050 MDMin: 54 22:52:46 -430.657718 0.0048 MDMin: 55 22:52:47 -430.657719 0.0047 MDMin: 56 22:52:47 -430.657719 0.0045 MDMin: 57 22:52:48 -430.657720 0.0042 MDMin: 58 22:52:48 -430.657721 0.0042 MDMin: 59 22:52:49 -430.657722 0.0040 MDMin: 60 22:52:49 -430.657723 0.0039 MDMin: 61 22:52:50 -430.657723 0.0037 MDMin: 62 22:52:50 -430.657724 0.0037 MDMin: 63 22:52:50 -430.657724 0.0035 MDMin: 64 22:52:51 -430.657724 0.0043 MDMin: 65 22:52:51 -430.657725 0.0034 MDMin: 66 22:52:52 -430.657726 0.0034 MDMin: 67 22:52:52 -430.657726 0.0034 MDMin: 68 22:52:53 -430.657727 0.0034 MDMin: 69 22:52:53 -430.657727 0.0033 MDMin: 70 22:52:54 -430.657727 0.0033 MDMin: 71 22:52:54 -430.657727 0.0043 MDMin: 72 22:52:55 -430.657728 0.0037 MDMin: 73 22:52:55 -430.657728 0.0036 MDMin: 74 22:52:56 -430.657728 0.0034 MDMin: 75 22:52:56 -430.657729 0.0034 MDMin: 76 22:52:57 -430.657729 0.0033 MDMin: 77 22:52:57 -430.657729 0.0032 MDMin: 78 22:52:58 -430.657730 0.0035 MDMin: 79 22:52:58 -430.657730 0.0040 MDMin: 80 22:52:59 -430.657730 0.0036 MDMin: 81 22:52:59 -430.657730 0.0036 MDMin: 82 22:53:00 -430.657731 0.0035 MDMin: 83 22:53:00 -430.657731 0.0034 MDMin: 84 22:53:01 -430.657731 0.0034 MDMin: 85 22:53:01 -430.657732 0.0033 MDMin: 86 22:53:02 -430.657732 0.0032 MDMin: 87 22:53:02 -430.657732 0.0032 MDMin: 88 22:53:03 -430.657732 0.0031 MDMin: 89 22:53:03 -430.657733 0.0031 MDMin: 90 22:53:04 -430.657733 0.0032 MDMin: 91 22:53:04 -430.657733 0.0033 MDMin: 92 22:53:05 -430.657733 0.0034 MDMin: 93 22:53:05 -430.657734 0.0035 MDMin: 94 22:53:06 -430.657734 0.0036 MDMin: 95 22:53:06 -430.657734 0.0036 MDMin: 96 22:53:07 -430.657734 0.0037 MDMin: 97 22:53:07 -430.657735 0.0037 MDMin: 98 22:53:08 -430.657735 0.0038 MDMin: 99 22:53:08 -430.657735 0.0038 MDMin: 100 22:53:09 -430.657735 0.0039 MDMin: 101 22:53:09 -430.657735 0.0039 MDMin: 102 22:53:09 -430.657735 0.0039 MDMin: 103 22:53:10 -430.657736 0.0039 MDMin: 104 22:53:10 -430.657736 0.0040 MDMin: 105 22:53:11 -430.657736 0.0040 MDMin: 106 22:53:11 -430.657736 0.0038 MDMin: 107 22:53:12 -430.657736 0.0041 MDMin: 108 22:53:12 -430.657737 0.0039 MDMin: 109 22:53:13 -430.657737 0.0039 MDMin: 110 22:53:13 -430.657737 0.0039 MDMin: 111 22:53:14 -430.657737 0.0039 MDMin: 112 22:53:14 -430.657737 0.0045 MDMin: 113 22:53:15 -430.657737 0.0039 MDMin: 114 22:53:15 -430.657738 0.0041 MDMin: 115 22:53:16 -430.657738 0.0040 MDMin: 116 22:53:16 -430.657738 0.0039 MDMin: 117 22:53:17 -430.657738 0.0039 MDMin: 118 22:53:17 -430.657738 0.0038 MDMin: 119 22:53:18 -430.657738 0.0037 MDMin: 120 22:53:18 -430.657738 0.0036 MDMin: 121 22:53:19 -430.657739 0.0035 MDMin: 122 22:53:19 -430.657739 0.0034 MDMin: 123 22:53:20 -430.657739 0.0033 MDMin: 124 22:53:20 -430.657739 0.0032 MDMin: 125 22:53:21 -430.657739 0.0031 MDMin: 126 22:53:21 -430.657739 0.0030 MDMin: 127 22:53:22 -430.657739 0.0029 MDMin: 128 22:53:22 -430.657739 0.0029 MDMin: 129 22:53:22 -430.657739 0.0028 MDMin: 130 22:53:23 -430.657740 0.0027 MDMin: 131 22:53:24 -430.657740 0.0026 MDMin: 132 22:53:24 -430.657740 0.0025 MDMin: 133 22:53:25 -430.657740 0.0028 MDMin: 134 22:53:25 -430.657740 0.0023 MDMin: 135 22:53:26 -430.657740 0.0023 MDMin: 136 22:53:26 -430.657740 0.0021 MDMin: 137 22:53:27 -430.657740 0.0021 MDMin: 138 22:53:27 -430.657740 0.0021 MDMin: 139 22:53:27 -430.657740 0.0021 MDMin: 140 22:53:28 -430.657740 0.0022 MDMin: 141 22:53:28 -430.657740 0.0022 MDMin: 142 22:53:29 -430.657741 0.0022 MDMin: 143 22:53:30 -430.657740 0.0022 MDMin: 144 22:53:30 -430.657741 0.0022 MDMin: 145 22:53:30 -430.657740 0.0022 MDMin: 146 22:53:31 -430.657741 0.0022 MDMin: 147 22:53:32 -430.657741 0.0022 MDMin: 148 22:53:32 -430.657741 0.0022 MDMin: 149 22:53:32 -430.657741 0.0029 MDMin: 150 22:53:33 -430.657741 0.0026 MDMin: 151 22:53:33 -430.657741 0.0029 MDMin: 152 22:53:34 -430.657741 0.0027 MDMin: 153 22:53:34 -430.657741 0.0027 MDMin: 154 22:53:35 -430.657741 0.0027 MDMin: 155 22:53:35 -430.657741 0.0027 MDMin: 156 22:53:36 -430.657740 0.0026 MDMin: 157 22:53:36 -430.657740 0.0026 MDMin: 158 22:53:37 -430.657740 0.0026 MDMin: 159 22:53:37 -430.657740 0.0026 MDMin: 160 22:53:37 -430.657740 0.0026 MDMin: 161 22:53:38 -430.657740 0.0026 MDMin: 162 22:53:38 -430.657740 0.0026 MDMin: 163 22:53:39 -430.657740 0.0026 MDMin: 164 22:53:39 -430.657740 0.0026 MDMin: 165 22:53:39 -430.657740 0.0025 MDMin: 166 22:53:40 -430.657740 0.0026 MDMin: 167 22:53:41 -430.657740 0.0027 MDMin: 168 22:53:41 -430.657740 0.0028 MDMin: 169 22:53:42 -430.657740 0.0036 MDMin: 170 22:53:42 -430.657740 0.0033 MDMin: 171 22:53:43 -430.657740 0.0034 MDMin: 172 22:53:43 -430.657739 0.0034 MDMin: 173 22:53:44 -430.657739 0.0035 MDMin: 174 22:53:44 -430.657739 0.0035 MDMin: 175 22:53:45 -430.657739 0.0036 MDMin: 176 22:53:45 -430.657739 0.0036 MDMin: 177 22:53:46 -430.657739 0.0037 MDMin: 178 22:53:46 -430.657739 0.0038 MDMin: 179 22:53:47 -430.657739 0.0038 MDMin: 180 22:53:47 -430.657739 0.0039 MDMin: 181 22:53:48 -430.657738 0.0039 MDMin: 182 22:53:48 -430.657738 0.0040 MDMin: 183 22:53:49 -430.657738 0.0041 MDMin: 184 22:53:49 -430.657738 0.0041 MDMin: 185 22:53:50 -430.657738 0.0042 MDMin: 186 22:53:50 -430.657738 0.0042 MDMin: 187 22:53:51 -430.657738 0.0042 MDMin: 188 22:53:51 -430.657737 0.0043 MDMin: 189 22:53:52 -430.657737 0.0043 MDMin: 190 22:53:52 -430.657737 0.0043 MDMin: 191 22:53:53 -430.657737 0.0043 MDMin: 192 22:53:53 -430.657737 0.0043 MDMin: 193 22:53:54 -430.657737 0.0043 MDMin: 194 22:53:54 -430.657737 0.0043 MDMin: 195 22:53:55 -430.657737 0.0043 MDMin: 196 22:53:55 -430.657736 0.0042 MDMin: 197 22:53:56 -430.657736 0.0042 MDMin: 198 22:53:56 -430.657736 0.0042 MDMin: 199 22:53:57 -430.657736 0.0042 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 430.657587 Iterations: 15 Function evaluations: 30 Formation Energy: 0.525100783189 Migration Energy: 0.0084046676667 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:54:08 -684.627155 0.1840 MDMin: 1 22:54:09 -684.631922 0.1781 MDMin: 2 22:54:09 -684.645127 0.1611 MDMin: 3 22:54:10 -684.663849 0.1354 MDMin: 4 22:54:11 -684.684398 0.1045 MDMin: 5 22:54:12 -684.703722 0.0729 MDMin: 6 22:54:12 -684.720377 0.0497 MDMin: 7 22:54:13 -684.734287 0.0362 MDMin: 8 22:54:14 -684.745627 0.0283 MDMin: 9 22:54:15 -684.754576 0.0216 MDMin: 10 22:54:15 -684.761345 0.0160 MDMin: 11 22:54:16 -684.766234 0.0127 MDMin: 12 22:54:17 -684.769393 0.0108 MDMin: 13 22:54:18 -684.770753 0.0106 MDMin: 14 22:54:18 -684.771119 0.0088 MDMin: 15 22:54:19 -684.771362 0.0082 MDMin: 16 22:54:20 -684.771557 0.0081 MDMin: 17 22:54:21 -684.771749 0.0080 MDMin: 18 22:54:21 -684.771936 0.0079 MDMin: 19 22:54:22 -684.772116 0.0081 MDMin: 20 22:54:23 -684.772284 0.0085 MDMin: 21 22:54:23 -684.772437 0.0081 MDMin: 22 22:54:24 -684.772576 0.0080 MDMin: 23 22:54:25 -684.772698 0.0079 MDMin: 24 22:54:26 -684.772804 0.0078 MDMin: 25 22:54:26 -684.772895 0.0092 MDMin: 26 22:54:27 -684.772969 0.0094 MDMin: 27 22:54:28 -684.773029 0.0088 MDMin: 28 22:54:29 -684.773076 0.0084 MDMin: 29 22:54:29 -684.773105 0.0090 MDMin: 30 22:54:30 -684.773121 0.0077 MDMin: 31 22:54:31 -684.773132 0.0078 MDMin: 32 22:54:31 -684.773142 0.0076 MDMin: 33 22:54:32 -684.773152 0.0075 MDMin: 34 22:54:33 -684.773162 0.0074 MDMin: 35 22:54:34 -684.773171 0.0074 MDMin: 36 22:54:34 -684.773180 0.0072 MDMin: 37 22:54:35 -684.773188 0.0071 MDMin: 38 22:54:36 -684.773196 0.0070 MDMin: 39 22:54:37 -684.773203 0.0068 MDMin: 40 22:54:37 -684.773210 0.0067 MDMin: 41 22:54:38 -684.773216 0.0065 MDMin: 42 22:54:39 -684.773221 0.0063 MDMin: 43 22:54:40 -684.773226 0.0061 MDMin: 44 22:54:40 -684.773230 0.0059 MDMin: 45 22:54:41 -684.773233 0.0058 MDMin: 46 22:54:42 -684.773234 0.0056 MDMin: 47 22:54:42 -684.773235 0.0056 MDMin: 48 22:54:43 -684.773236 0.0055 MDMin: 49 22:54:44 -684.773237 0.0054 MDMin: 50 22:54:44 -684.773238 0.0053 MDMin: 51 22:54:45 -684.773239 0.0052 MDMin: 52 22:54:46 -684.773240 0.0050 MDMin: 53 22:54:46 -684.773241 0.0049 MDMin: 54 22:54:47 -684.773243 0.0047 MDMin: 55 22:54:48 -684.773243 0.0044 MDMin: 56 22:54:49 -684.773245 0.0044 MDMin: 57 22:54:50 -684.773245 0.0042 MDMin: 58 22:54:50 -684.773246 0.0041 MDMin: 59 22:54:51 -684.773247 0.0040 MDMin: 60 22:54:52 -684.773248 0.0039 MDMin: 61 22:54:53 -684.773249 0.0038 MDMin: 62 22:54:53 -684.773250 0.0039 MDMin: 63 22:54:54 -684.773250 0.0036 MDMin: 64 22:54:55 -684.773250 0.0036 MDMin: 65 22:54:56 -684.773251 0.0036 MDMin: 66 22:54:56 -684.773251 0.0039 MDMin: 67 22:54:57 -684.773251 0.0035 MDMin: 68 22:54:58 -684.773252 0.0035 MDMin: 69 22:54:59 -684.773252 0.0034 MDMin: 70 22:54:59 -684.773252 0.0034 MDMin: 71 22:55:00 -684.773252 0.0034 MDMin: 72 22:55:01 -684.773253 0.0033 MDMin: 73 22:55:01 -684.773253 0.0043 MDMin: 74 22:55:02 -684.773254 0.0035 MDMin: 75 22:55:03 -684.773254 0.0037 MDMin: 76 22:55:03 -684.773254 0.0034 MDMin: 77 22:55:04 -684.773255 0.0036 MDMin: 78 22:55:05 -684.773255 0.0038 MDMin: 79 22:55:05 -684.773255 0.0038 MDMin: 80 22:55:06 -684.773256 0.0037 MDMin: 81 22:55:07 -684.773256 0.0035 MDMin: 82 22:55:07 -684.773256 0.0035 MDMin: 83 22:55:08 -684.773256 0.0034 MDMin: 84 22:55:09 -684.773256 0.0034 MDMin: 85 22:55:09 -684.773257 0.0033 MDMin: 86 22:55:10 -684.773257 0.0032 MDMin: 87 22:55:11 -684.773257 0.0031 MDMin: 88 22:55:11 -684.773257 0.0032 MDMin: 89 22:55:12 -684.773258 0.0033 MDMin: 90 22:55:13 -684.773258 0.0034 MDMin: 91 22:55:13 -684.773258 0.0035 MDMin: 92 22:55:14 -684.773258 0.0036 MDMin: 93 22:55:15 -684.773258 0.0042 MDMin: 94 22:55:15 -684.773259 0.0043 MDMin: 95 22:55:16 -684.773259 0.0040 MDMin: 96 22:55:17 -684.773259 0.0039 MDMin: 97 22:55:18 -684.773259 0.0039 MDMin: 98 22:55:19 -684.773259 0.0040 MDMin: 99 22:55:19 -684.773259 0.0040 MDMin: 100 22:55:20 -684.773260 0.0040 MDMin: 101 22:55:21 -684.773260 0.0041 MDMin: 102 22:55:22 -684.773260 0.0041 MDMin: 103 22:55:22 -684.773260 0.0041 MDMin: 104 22:55:23 -684.773260 0.0042 MDMin: 105 22:55:24 -684.773260 0.0042 MDMin: 106 22:55:24 -684.773260 0.0044 MDMin: 107 22:55:25 -684.773261 0.0043 MDMin: 108 22:55:26 -684.773261 0.0044 MDMin: 109 22:55:27 -684.773261 0.0044 MDMin: 110 22:55:27 -684.773261 0.0044 MDMin: 111 22:55:28 -684.773261 0.0044 MDMin: 112 22:55:29 -684.773261 0.0044 MDMin: 113 22:55:29 -684.773261 0.0043 MDMin: 114 22:55:30 -684.773262 0.0040 MDMin: 115 22:55:31 -684.773262 0.0042 MDMin: 116 22:55:31 -684.773262 0.0042 MDMin: 117 22:55:32 -684.773262 0.0041 MDMin: 118 22:55:33 -684.773262 0.0040 MDMin: 119 22:55:34 -684.773262 0.0039 MDMin: 120 22:55:34 -684.773262 0.0038 MDMin: 121 22:55:35 -684.773262 0.0037 MDMin: 122 22:55:36 -684.773263 0.0036 MDMin: 123 22:55:36 -684.773263 0.0035 MDMin: 124 22:55:37 -684.773263 0.0033 MDMin: 125 22:55:38 -684.773263 0.0032 MDMin: 126 22:55:38 -684.773263 0.0031 MDMin: 127 22:55:39 -684.773263 0.0030 MDMin: 128 22:55:40 -684.773263 0.0029 MDMin: 129 22:55:41 -684.773263 0.0028 MDMin: 130 22:55:41 -684.773263 0.0031 MDMin: 131 22:55:42 -684.773263 0.0030 MDMin: 132 22:55:42 -684.773263 0.0025 MDMin: 133 22:55:43 -684.773263 0.0025 MDMin: 134 22:55:44 -684.773263 0.0023 MDMin: 135 22:55:45 -684.773264 0.0023 MDMin: 136 22:55:45 -684.773263 0.0023 MDMin: 137 22:55:46 -684.773264 0.0023 MDMin: 138 22:55:47 -684.773264 0.0023 MDMin: 139 22:55:47 -684.773264 0.0023 MDMin: 140 22:55:48 -684.773264 0.0023 MDMin: 141 22:55:49 -684.773264 0.0023 MDMin: 142 22:55:50 -684.773264 0.0023 MDMin: 143 22:55:50 -684.773264 0.0030 MDMin: 144 22:55:51 -684.773264 0.0027 MDMin: 145 22:55:52 -684.773264 0.0030 MDMin: 146 22:55:52 -684.773264 0.0030 MDMin: 147 22:55:53 -684.773264 0.0028 MDMin: 148 22:55:54 -684.773264 0.0028 MDMin: 149 22:55:55 -684.773264 0.0027 MDMin: 150 22:55:55 -684.773264 0.0027 MDMin: 151 22:55:56 -684.773264 0.0027 MDMin: 152 22:55:57 -684.773264 0.0027 MDMin: 153 22:55:57 -684.773264 0.0026 MDMin: 154 22:55:58 -684.773264 0.0026 MDMin: 155 22:55:59 -684.773264 0.0026 MDMin: 156 22:56:00 -684.773264 0.0026 MDMin: 157 22:56:00 -684.773264 0.0026 MDMin: 158 22:56:01 -684.773264 0.0026 MDMin: 159 22:56:02 -684.773264 0.0025 MDMin: 160 22:56:02 -684.773264 0.0025 MDMin: 161 22:56:03 -684.773264 0.0025 MDMin: 162 22:56:04 -684.773263 0.0033 MDMin: 163 22:56:05 -684.773264 0.0030 MDMin: 164 22:56:05 -684.773263 0.0030 MDMin: 165 22:56:06 -684.773263 0.0030 MDMin: 166 22:56:07 -684.773263 0.0031 MDMin: 167 22:56:07 -684.773263 0.0031 MDMin: 168 22:56:08 -684.773263 0.0032 MDMin: 169 22:56:09 -684.773263 0.0032 MDMin: 170 22:56:09 -684.773263 0.0033 MDMin: 171 22:56:10 -684.773263 0.0034 MDMin: 172 22:56:11 -684.773263 0.0034 MDMin: 173 22:56:12 -684.773263 0.0034 MDMin: 174 22:56:12 -684.773263 0.0035 MDMin: 175 22:56:13 -684.773262 0.0037 MDMin: 176 22:56:14 -684.773262 0.0038 MDMin: 177 22:56:14 -684.773262 0.0039 MDMin: 178 22:56:15 -684.773262 0.0041 MDMin: 179 22:56:15 -684.773262 0.0042 MDMin: 180 22:56:16 -684.773262 0.0043 MDMin: 181 22:56:17 -684.773262 0.0044 MDMin: 182 22:56:17 -684.773262 0.0042 MDMin: 183 22:56:18 -684.773261 0.0052 MDMin: 184 22:56:19 -684.773262 0.0049 MDMin: 185 22:56:19 -684.773261 0.0050 MDMin: 186 22:56:20 -684.773261 0.0050 MDMin: 187 22:56:21 -684.773261 0.0050 MDMin: 188 22:56:21 -684.773261 0.0050 MDMin: 189 22:56:22 -684.773261 0.0050 MDMin: 190 22:56:23 -684.773261 0.0050 MDMin: 191 22:56:23 -684.773261 0.0050 MDMin: 192 22:56:24 -684.773260 0.0050 MDMin: 193 22:56:25 -684.773260 0.0050 MDMin: 194 22:56:25 -684.773260 0.0050 MDMin: 195 22:56:26 -684.773260 0.0049 MDMin: 196 22:56:27 -684.773260 0.0049 MDMin: 197 22:56:28 -684.773260 0.0048 MDMin: 198 22:56:28 -684.773260 0.0048 MDMin: 199 22:56:29 -684.773260 0.0047 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 684.773113 Iterations: 15 Function evaluations: 30 Formation Energy: 0.522636019176 Migration Energy: 0.00795983745002 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.00921411178117637, 0.5301399961843458] [6, 0.008404667666695786, 0.5251007831886909] [7, 0.007959837450016494, 0.5226360191760477] [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: [0.00921411178117637, 0.008404667666695786] Fitting Results: (array([0.00729279, 0.24016474]), 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: [0.008404667666695786, 0.007959837450016494] Fitting Results: (array([0.00720328, 0.25950064]), 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: [0.00921411178117637, 0.008404667666695786, 0.007959837450016494] Fitting Results: (array([0.00725266, 0.24577725]), array([3.10817585e-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: [0.5301399961843458, 0.5251007831886909] Fitting Results: (array([0.51817879, 1.49515111]), 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: [0.5251007831886909, 0.5226360191760477] Fitting Results: (array([0.51844398, 1.43786958]), 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: [0.5301399961843458, 0.5251007831886909, 0.5226360191760477] Fitting Results: (array([0.51829767, 1.47852434]), array([2.72775901e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.007203275821648562, 0.00011321586913013572] Vacancy Formation Energy: [0.5184439795954892, 0.00016308505119817793] FIRE Uncertainty: 7.20481082226e-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" 0.007203275821648562 "source-unit" "eV" "source-std-uncert-value" 0.00011321586913013572 } "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" 4.42748749256 "source-unit" "angstrom" } "host-b" { "source-value" 4.42748749256 "source-unit" "angstrom" } "host-c" { "source-value" 4.42748749256 "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" [ "Na" ] } } { "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" 0.5184439795954892 "source-unit" "eV" "source-std-uncert-value" 0.00016308505119817793 } "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" 4.42748749256 "source-unit" "angstrom" } "host-b" { "source-value" 4.42748749256 "source-unit" "angstrom" } "host-c" { "source-value" 4.42748749256 "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" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" -2.0008867406488844 "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" 4.42748749256 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.42748749256 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.42748749256 "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" [ "Na" ] } } ]