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 Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_004 bcc [4.427487522363663] 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 11:40:54 -248.426649 0.1837 MDMin: 1 11:40:55 -248.431403 0.1778 MDMin: 2 11:40:55 -248.444570 0.1613 MDMin: 3 11:40:56 -248.463244 0.1354 MDMin: 4 11:40:56 -248.483717 0.1044 MDMin: 5 11:40:56 -248.502929 0.0730 MDMin: 6 11:40:57 -248.519429 0.0475 MDMin: 7 11:40:57 -248.533181 0.0354 MDMin: 8 11:40:57 -248.544510 0.0288 MDMin: 9 11:40:57 -248.553510 0.0224 MDMin: 10 11:40:58 -248.560321 0.0164 MDMin: 11 11:40:58 -248.565135 0.0128 MDMin: 12 11:40:58 -248.568175 0.0110 MDMin: 13 11:40:58 -248.569229 0.0139 MDMin: 14 11:40:59 -248.569348 0.0126 MDMin: 15 11:40:59 -248.569512 0.0113 MDMin: 16 11:40:59 -248.569679 0.0101 MDMin: 17 11:41:00 -248.569823 0.0092 MDMin: 18 11:41:00 -248.569945 0.0087 MDMin: 19 11:41:01 -248.570062 0.0089 MDMin: 20 11:41:01 -248.570177 0.0088 MDMin: 21 11:41:01 -248.570288 0.0087 MDMin: 22 11:41:02 -248.570394 0.0097 MDMin: 23 11:41:02 -248.570491 0.0093 MDMin: 24 11:41:03 -248.570581 0.0092 MDMin: 25 11:41:03 -248.570661 0.0091 MDMin: 26 11:41:03 -248.570731 0.0090 MDMin: 27 11:41:04 -248.570793 0.0088 MDMin: 28 11:41:04 -248.570847 0.0104 MDMin: 29 11:41:04 -248.570896 0.0091 MDMin: 30 11:41:04 -248.570936 0.0093 MDMin: 31 11:41:04 -248.570969 0.0086 MDMin: 32 11:41:04 -248.570995 0.0089 MDMin: 33 11:41:05 -248.571016 0.0078 MDMin: 34 11:41:05 -248.571029 0.0090 MDMin: 35 11:41:05 -248.571040 0.0074 MDMin: 36 11:41:06 -248.571049 0.0081 MDMin: 37 11:41:06 -248.571054 0.0078 MDMin: 38 11:41:06 -248.571060 0.0077 MDMin: 39 11:41:07 -248.571065 0.0076 MDMin: 40 11:41:07 -248.571071 0.0074 MDMin: 41 11:41:07 -248.571077 0.0073 MDMin: 42 11:41:08 -248.571083 0.0071 MDMin: 43 11:41:08 -248.571088 0.0069 MDMin: 44 11:41:09 -248.571094 0.0067 MDMin: 45 11:41:09 -248.571099 0.0065 MDMin: 46 11:41:10 -248.571105 0.0063 MDMin: 47 11:41:10 -248.571112 0.0061 MDMin: 48 11:41:11 -248.571118 0.0057 MDMin: 49 11:41:11 -248.571121 0.0056 MDMin: 50 11:41:12 -248.571125 0.0053 MDMin: 51 11:41:13 -248.571129 0.0053 MDMin: 52 11:41:13 -248.571131 0.0052 MDMin: 53 11:41:14 -248.571133 0.0050 MDMin: 54 11:41:15 -248.571135 0.0049 MDMin: 55 11:41:16 -248.571137 0.0048 MDMin: 56 11:41:18 -248.571139 0.0046 MDMin: 57 11:41:19 -248.571141 0.0045 MDMin: 58 11:41:20 -248.571143 0.0043 MDMin: 59 11:41:22 -248.571148 0.0052 MDMin: 60 11:41:23 -248.571151 0.0041 MDMin: 61 11:41:25 -248.571154 0.0043 MDMin: 62 11:41:27 -248.571156 0.0036 MDMin: 63 11:41:29 -248.571159 0.0039 MDMin: 64 11:41:30 -248.571161 0.0036 MDMin: 65 11:41:31 -248.571162 0.0039 MDMin: 66 11:41:33 -248.571163 0.0035 MDMin: 67 11:41:35 -248.571165 0.0034 MDMin: 68 11:41:36 -248.571167 0.0033 MDMin: 69 11:41:38 -248.571168 0.0043 MDMin: 70 11:41:40 -248.571169 0.0037 MDMin: 71 11:41:42 -248.571170 0.0036 MDMin: 72 11:41:44 -248.571171 0.0035 MDMin: 73 11:41:47 -248.571172 0.0034 MDMin: 74 11:41:48 -248.571173 0.0033 MDMin: 75 11:41:49 -248.571174 0.0032 MDMin: 76 11:41:51 -248.571175 0.0032 MDMin: 77 11:41:53 -248.571176 0.0032 MDMin: 78 11:41:54 -248.571176 0.0031 MDMin: 79 11:41:55 -248.571177 0.0031 MDMin: 80 11:41:56 -248.571178 0.0030 MDMin: 81 11:41:57 -248.571179 0.0029 MDMin: 82 11:41:59 -248.571179 0.0033 MDMin: 83 11:42:00 -248.571179 0.0038 MDMin: 84 11:42:01 -248.571180 0.0035 MDMin: 85 11:42:03 -248.571180 0.0034 MDMin: 86 11:42:04 -248.571181 0.0033 MDMin: 87 11:42:05 -248.571181 0.0032 MDMin: 88 11:42:06 -248.571181 0.0032 MDMin: 89 11:42:08 -248.571182 0.0031 MDMin: 90 11:42:10 -248.571182 0.0031 MDMin: 91 11:42:11 -248.571183 0.0030 MDMin: 92 11:42:13 -248.571183 0.0029 MDMin: 93 11:42:14 -248.571184 0.0030 MDMin: 94 11:42:15 -248.571184 0.0031 MDMin: 95 11:42:17 -248.571185 0.0032 MDMin: 96 11:42:19 -248.571185 0.0033 MDMin: 97 11:42:20 -248.571185 0.0034 MDMin: 98 11:42:21 -248.571186 0.0035 MDMin: 99 11:42:23 -248.571186 0.0035 MDMin: 100 11:42:25 -248.571186 0.0036 MDMin: 101 11:42:28 -248.571186 0.0036 MDMin: 102 11:42:29 -248.571187 0.0037 MDMin: 103 11:42:31 -248.571187 0.0037 MDMin: 104 11:42:31 -248.571187 0.0038 MDMin: 105 11:42:32 -248.571187 0.0038 MDMin: 106 11:42:33 -248.571187 0.0038 MDMin: 107 11:42:35 -248.571188 0.0039 MDMin: 108 11:42:37 -248.571188 0.0039 MDMin: 109 11:42:38 -248.571188 0.0039 MDMin: 110 11:42:39 -248.571188 0.0039 MDMin: 111 11:42:41 -248.571189 0.0039 MDMin: 112 11:42:43 -248.571189 0.0039 MDMin: 113 11:42:44 -248.571191 0.0039 MDMin: 114 11:42:45 -248.571191 0.0039 MDMin: 115 11:42:46 -248.571192 0.0038 MDMin: 116 11:42:48 -248.571192 0.0038 MDMin: 117 11:42:49 -248.571193 0.0037 MDMin: 118 11:42:50 -248.571193 0.0037 MDMin: 119 11:42:51 -248.571193 0.0036 MDMin: 120 11:42:53 -248.571194 0.0036 MDMin: 121 11:42:54 -248.571194 0.0035 MDMin: 122 11:42:56 -248.571194 0.0034 MDMin: 123 11:42:57 -248.571194 0.0034 MDMin: 124 11:42:58 -248.571195 0.0033 MDMin: 125 11:42:59 -248.571195 0.0032 MDMin: 126 11:43:01 -248.571195 0.0031 MDMin: 127 11:43:02 -248.571195 0.0030 MDMin: 128 11:43:03 -248.571196 0.0027 MDMin: 129 11:43:04 -248.571196 0.0029 MDMin: 130 11:43:05 -248.571196 0.0026 MDMin: 131 11:43:07 -248.571196 0.0026 MDMin: 132 11:43:08 -248.571196 0.0024 MDMin: 133 11:43:10 -248.571197 0.0023 MDMin: 134 11:43:11 -248.571197 0.0022 MDMin: 135 11:43:13 -248.571197 0.0021 MDMin: 136 11:43:14 -248.571197 0.0020 MDMin: 137 11:43:16 -248.571197 0.0020 MDMin: 138 11:43:17 -248.571197 0.0021 MDMin: 139 11:43:19 -248.571197 0.0021 MDMin: 140 11:43:20 -248.571197 0.0021 MDMin: 141 11:43:20 -248.571197 0.0021 MDMin: 142 11:43:22 -248.571197 0.0021 MDMin: 143 11:43:23 -248.571197 0.0022 MDMin: 144 11:43:24 -248.571198 0.0022 MDMin: 145 11:43:26 -248.571198 0.0022 MDMin: 146 11:43:27 -248.571198 0.0022 MDMin: 147 11:43:28 -248.571198 0.0022 MDMin: 148 11:43:30 -248.571198 0.0023 MDMin: 149 11:43:31 -248.571198 0.0023 MDMin: 150 11:43:32 -248.571198 0.0023 MDMin: 151 11:43:34 -248.571198 0.0023 MDMin: 152 11:43:35 -248.571198 0.0023 MDMin: 153 11:43:36 -248.571198 0.0024 MDMin: 154 11:43:38 -248.571198 0.0033 MDMin: 155 11:43:39 -248.571198 0.0030 MDMin: 156 11:43:40 -248.571198 0.0029 MDMin: 157 11:43:41 -248.571198 0.0029 MDMin: 158 11:43:42 -248.571198 0.0029 MDMin: 159 11:43:43 -248.571198 0.0028 MDMin: 160 11:43:45 -248.571198 0.0028 MDMin: 161 11:43:46 -248.571197 0.0028 MDMin: 162 11:43:47 -248.571197 0.0028 MDMin: 163 11:43:48 -248.571197 0.0028 MDMin: 164 11:43:50 -248.571197 0.0029 MDMin: 165 11:43:51 -248.571197 0.0031 MDMin: 166 11:43:52 -248.571197 0.0040 MDMin: 167 11:43:53 -248.571197 0.0037 MDMin: 168 11:43:55 -248.571197 0.0038 MDMin: 169 11:43:55 -248.571197 0.0038 MDMin: 170 11:43:57 -248.571197 0.0039 MDMin: 171 11:43:58 -248.571197 0.0040 MDMin: 172 11:43:59 -248.571197 0.0041 MDMin: 173 11:44:00 -248.571196 0.0041 MDMin: 174 11:44:01 -248.571196 0.0042 MDMin: 175 11:44:03 -248.571196 0.0043 MDMin: 176 11:44:04 -248.571196 0.0044 MDMin: 177 11:44:05 -248.571196 0.0044 MDMin: 178 11:44:06 -248.571196 0.0045 MDMin: 179 11:44:07 -248.571196 0.0045 MDMin: 180 11:44:08 -248.571196 0.0046 MDMin: 181 11:44:10 -248.571195 0.0046 MDMin: 182 11:44:11 -248.571195 0.0047 MDMin: 183 11:44:12 -248.571195 0.0047 MDMin: 184 11:44:14 -248.571195 0.0047 MDMin: 185 11:44:15 -248.571195 0.0047 MDMin: 186 11:44:15 -248.571195 0.0047 MDMin: 187 11:44:16 -248.571195 0.0046 MDMin: 188 11:44:17 -248.571194 0.0046 MDMin: 189 11:44:19 -248.571194 0.0046 MDMin: 190 11:44:19 -248.571194 0.0045 MDMin: 191 11:44:20 -248.571194 0.0044 MDMin: 192 11:44:21 -248.571194 0.0044 MDMin: 193 11:44:23 -248.571194 0.0043 MDMin: 194 11:44:24 -248.571194 0.0042 MDMin: 195 11:44:25 -248.571193 0.0041 MDMin: 196 11:44:27 -248.571193 0.0039 MDMin: 197 11:44:28 -248.571193 0.0038 MDMin: 198 11:44:29 -248.571193 0.0037 MDMin: 199 11:44:30 -248.571193 0.0036 MDMin: 200 11:44:30 -248.571193 0.0035 [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: 0.5302046223093839 Migration Energy: 0.00914953114505579 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:44:34 -430.512108 0.1835 MDMin: 1 11:44:35 -430.516871 0.1776 MDMin: 2 11:44:37 -430.530073 0.1607 MDMin: 3 11:44:38 -430.548781 0.1353 MDMin: 4 11:44:39 -430.569321 0.1042 MDMin: 5 11:44:40 -430.588607 0.0728 MDMin: 6 11:44:41 -430.605268 0.0498 MDMin: 7 11:44:42 -430.619149 0.0363 MDMin: 8 11:44:43 -430.630467 0.0285 MDMin: 9 11:44:43 -430.639436 0.0221 MDMin: 10 11:44:45 -430.646228 0.0167 MDMin: 11 11:44:45 -430.651074 0.0130 MDMin: 12 11:44:46 -430.654241 0.0123 MDMin: 13 11:44:47 -430.655529 0.0149 MDMin: 14 11:44:48 -430.655884 0.0116 MDMin: 15 11:44:49 -430.656119 0.0090 MDMin: 16 11:44:50 -430.656296 0.0085 MDMin: 17 11:44:50 -430.656468 0.0083 MDMin: 18 11:44:52 -430.656634 0.0081 MDMin: 19 11:44:53 -430.656791 0.0082 MDMin: 20 11:44:54 -430.656936 0.0087 MDMin: 21 11:44:55 -430.657068 0.0082 MDMin: 22 11:44:55 -430.657186 0.0082 MDMin: 23 11:44:56 -430.657289 0.0081 MDMin: 24 11:44:56 -430.657377 0.0089 MDMin: 25 11:44:57 -430.657453 0.0098 MDMin: 26 11:44:58 -430.657513 0.0087 MDMin: 27 11:44:59 -430.657561 0.0087 MDMin: 28 11:45:00 -430.657596 0.0080 MDMin: 29 11:45:01 -430.657620 0.0083 MDMin: 30 11:45:02 -430.657634 0.0077 MDMin: 31 11:45:03 -430.657647 0.0078 MDMin: 32 11:45:04 -430.657654 0.0077 MDMin: 33 11:45:05 -430.657659 0.0076 MDMin: 34 11:45:06 -430.657665 0.0076 MDMin: 35 11:45:07 -430.657670 0.0075 MDMin: 36 11:45:08 -430.657676 0.0074 MDMin: 37 11:45:08 -430.657681 0.0073 MDMin: 38 11:45:09 -430.657686 0.0072 MDMin: 39 11:45:10 -430.657690 0.0070 MDMin: 40 11:45:10 -430.657694 0.0069 MDMin: 41 11:45:11 -430.657697 0.0067 MDMin: 42 11:45:11 -430.657700 0.0065 MDMin: 43 11:45:12 -430.657702 0.0062 MDMin: 44 11:45:12 -430.657705 0.0061 MDMin: 45 11:45:12 -430.657707 0.0056 MDMin: 46 11:45:13 -430.657708 0.0059 MDMin: 47 11:45:13 -430.657712 0.0056 MDMin: 48 11:45:14 -430.657713 0.0055 MDMin: 49 11:45:14 -430.657713 0.0054 MDMin: 50 11:45:15 -430.657714 0.0053 MDMin: 51 11:45:15 -430.657715 0.0052 MDMin: 52 11:45:16 -430.657716 0.0051 MDMin: 53 11:45:16 -430.657717 0.0049 MDMin: 54 11:45:17 -430.657718 0.0048 MDMin: 55 11:45:17 -430.657719 0.0046 MDMin: 56 11:45:18 -430.657719 0.0045 MDMin: 57 11:45:19 -430.657720 0.0042 MDMin: 58 11:45:19 -430.657721 0.0042 MDMin: 59 11:45:20 -430.657722 0.0040 MDMin: 60 11:45:20 -430.657722 0.0039 MDMin: 61 11:45:21 -430.657723 0.0037 MDMin: 62 11:45:21 -430.657724 0.0037 MDMin: 63 11:45:21 -430.657724 0.0035 MDMin: 64 11:45:22 -430.657724 0.0043 MDMin: 65 11:45:22 -430.657725 0.0034 MDMin: 66 11:45:23 -430.657726 0.0034 MDMin: 67 11:45:23 -430.657726 0.0034 MDMin: 68 11:45:24 -430.657726 0.0034 MDMin: 69 11:45:25 -430.657727 0.0033 MDMin: 70 11:45:25 -430.657727 0.0033 MDMin: 71 11:45:26 -430.657727 0.0043 MDMin: 72 11:45:26 -430.657728 0.0037 MDMin: 73 11:45:27 -430.657728 0.0036 MDMin: 74 11:45:27 -430.657728 0.0034 MDMin: 75 11:45:27 -430.657729 0.0034 MDMin: 76 11:45:27 -430.657729 0.0033 MDMin: 77 11:45:28 -430.657729 0.0032 MDMin: 78 11:45:29 -430.657730 0.0035 MDMin: 79 11:45:29 -430.657730 0.0040 MDMin: 80 11:45:30 -430.657730 0.0036 MDMin: 81 11:45:30 -430.657730 0.0036 MDMin: 82 11:45:31 -430.657731 0.0035 MDMin: 83 11:45:32 -430.657731 0.0034 MDMin: 84 11:45:33 -430.657731 0.0034 MDMin: 85 11:45:33 -430.657731 0.0033 MDMin: 86 11:45:33 -430.657732 0.0032 MDMin: 87 11:45:34 -430.657732 0.0032 MDMin: 88 11:45:34 -430.657732 0.0031 MDMin: 89 11:45:34 -430.657732 0.0031 MDMin: 90 11:45:35 -430.657733 0.0032 MDMin: 91 11:45:35 -430.657733 0.0033 MDMin: 92 11:45:35 -430.657733 0.0034 MDMin: 93 11:45:36 -430.657733 0.0035 MDMin: 94 11:45:36 -430.657734 0.0036 MDMin: 95 11:45:36 -430.657734 0.0036 MDMin: 96 11:45:37 -430.657734 0.0037 MDMin: 97 11:45:37 -430.657734 0.0037 MDMin: 98 11:45:37 -430.657735 0.0038 MDMin: 99 11:45:37 -430.657735 0.0038 MDMin: 100 11:45:38 -430.657735 0.0039 MDMin: 101 11:45:38 -430.657735 0.0039 MDMin: 102 11:45:38 -430.657735 0.0039 MDMin: 103 11:45:38 -430.657735 0.0039 MDMin: 104 11:45:39 -430.657736 0.0040 MDMin: 105 11:45:39 -430.657736 0.0040 MDMin: 106 11:45:40 -430.657736 0.0038 MDMin: 107 11:45:40 -430.657736 0.0041 MDMin: 108 11:45:41 -430.657737 0.0039 MDMin: 109 11:45:41 -430.657737 0.0039 MDMin: 110 11:45:42 -430.657737 0.0039 MDMin: 111 11:45:43 -430.657737 0.0039 MDMin: 112 11:45:43 -430.657737 0.0045 MDMin: 113 11:45:43 -430.657737 0.0039 MDMin: 114 11:45:44 -430.657738 0.0040 MDMin: 115 11:45:45 -430.657738 0.0040 MDMin: 116 11:45:45 -430.657738 0.0039 MDMin: 117 11:45:46 -430.657738 0.0038 MDMin: 118 11:45:46 -430.657738 0.0038 MDMin: 119 11:45:47 -430.657738 0.0037 MDMin: 120 11:45:47 -430.657738 0.0036 MDMin: 121 11:45:48 -430.657738 0.0035 MDMin: 122 11:45:48 -430.657739 0.0034 MDMin: 123 11:45:49 -430.657739 0.0033 MDMin: 124 11:45:49 -430.657739 0.0032 MDMin: 125 11:45:50 -430.657739 0.0031 MDMin: 126 11:45:50 -430.657739 0.0030 MDMin: 127 11:45:51 -430.657739 0.0029 MDMin: 128 11:45:51 -430.657739 0.0029 MDMin: 129 11:45:51 -430.657739 0.0028 MDMin: 130 11:45:52 -430.657740 0.0027 MDMin: 131 11:45:52 -430.657740 0.0026 MDMin: 132 11:45:52 -430.657740 0.0025 MDMin: 133 11:45:53 -430.657740 0.0028 MDMin: 134 11:45:53 -430.657740 0.0023 MDMin: 135 11:45:54 -430.657740 0.0023 MDMin: 136 11:45:54 -430.657740 0.0021 MDMin: 137 11:45:54 -430.657740 0.0021 MDMin: 138 11:45:55 -430.657740 0.0021 MDMin: 139 11:45:56 -430.657740 0.0021 MDMin: 140 11:45:56 -430.657740 0.0022 MDMin: 141 11:45:56 -430.657740 0.0022 MDMin: 142 11:45:57 -430.657740 0.0022 MDMin: 143 11:45:57 -430.657740 0.0022 MDMin: 144 11:45:58 -430.657740 0.0022 MDMin: 145 11:45:58 -430.657740 0.0022 MDMin: 146 11:45:58 -430.657741 0.0022 MDMin: 147 11:45:59 -430.657740 0.0022 MDMin: 148 11:45:59 -430.657741 0.0022 MDMin: 149 11:46:00 -430.657740 0.0029 MDMin: 150 11:46:00 -430.657741 0.0026 MDMin: 151 11:46:00 -430.657740 0.0029 MDMin: 152 11:46:01 -430.657741 0.0027 MDMin: 153 11:46:01 -430.657740 0.0027 MDMin: 154 11:46:01 -430.657741 0.0027 MDMin: 155 11:46:01 -430.657740 0.0027 MDMin: 156 11:46:02 -430.657740 0.0026 MDMin: 157 11:46:02 -430.657740 0.0026 MDMin: 158 11:46:02 -430.657740 0.0026 MDMin: 159 11:46:03 -430.657740 0.0026 MDMin: 160 11:46:03 -430.657740 0.0026 MDMin: 161 11:46:03 -430.657740 0.0026 MDMin: 162 11:46:04 -430.657740 0.0026 MDMin: 163 11:46:04 -430.657740 0.0026 MDMin: 164 11:46:04 -430.657740 0.0026 MDMin: 165 11:46:05 -430.657740 0.0025 MDMin: 166 11:46:05 -430.657740 0.0026 MDMin: 167 11:46:05 -430.657740 0.0027 MDMin: 168 11:46:06 -430.657740 0.0028 MDMin: 169 11:46:06 -430.657740 0.0036 MDMin: 170 11:46:06 -430.657740 0.0033 MDMin: 171 11:46:07 -430.657739 0.0034 MDMin: 172 11:46:07 -430.657739 0.0034 MDMin: 173 11:46:07 -430.657739 0.0035 MDMin: 174 11:46:08 -430.657739 0.0035 MDMin: 175 11:46:08 -430.657739 0.0036 MDMin: 176 11:46:08 -430.657739 0.0036 MDMin: 177 11:46:09 -430.657739 0.0037 MDMin: 178 11:46:09 -430.657739 0.0038 MDMin: 179 11:46:09 -430.657739 0.0038 MDMin: 180 11:46:10 -430.657739 0.0039 MDMin: 181 11:46:10 -430.657738 0.0039 MDMin: 182 11:46:10 -430.657738 0.0040 MDMin: 183 11:46:11 -430.657738 0.0041 MDMin: 184 11:46:11 -430.657738 0.0041 MDMin: 185 11:46:11 -430.657738 0.0042 MDMin: 186 11:46:12 -430.657738 0.0042 MDMin: 187 11:46:12 -430.657737 0.0042 MDMin: 188 11:46:12 -430.657737 0.0043 MDMin: 189 11:46:13 -430.657737 0.0043 MDMin: 190 11:46:13 -430.657737 0.0043 MDMin: 191 11:46:13 -430.657737 0.0043 MDMin: 192 11:46:13 -430.657737 0.0043 MDMin: 193 11:46:14 -430.657737 0.0043 MDMin: 194 11:46:14 -430.657737 0.0043 MDMin: 195 11:46:14 -430.657736 0.0043 MDMin: 196 11:46:14 -430.657736 0.0042 MDMin: 197 11:46:15 -430.657736 0.0041 MDMin: 198 11:46:15 -430.657736 0.0042 MDMin: 199 11:46:15 -430.657736 0.0042 MDMin: 200 11:46:16 -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: 0.5251287135058078 Migration Energy: 0.008376745488476445 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 11:46:18 -684.627304 0.1841 MDMin: 1 11:46:18 -684.632076 0.1782 MDMin: 2 11:46:19 -684.645298 0.1612 MDMin: 3 11:46:19 -684.664037 0.1357 MDMin: 4 11:46:19 -684.684611 0.1044 MDMin: 5 11:46:20 -684.703934 0.0728 MDMin: 6 11:46:20 -684.720584 0.0497 MDMin: 7 11:46:20 -684.734467 0.0362 MDMin: 8 11:46:21 -684.745787 0.0282 MDMin: 9 11:46:21 -684.754697 0.0215 MDMin: 10 11:46:21 -684.761435 0.0160 MDMin: 11 11:46:22 -684.766291 0.0127 MDMin: 12 11:46:22 -684.769420 0.0108 MDMin: 13 11:46:22 -684.770749 0.0106 MDMin: 14 11:46:23 -684.771107 0.0089 MDMin: 15 11:46:23 -684.771350 0.0080 MDMin: 16 11:46:24 -684.771543 0.0081 MDMin: 17 11:46:24 -684.771731 0.0080 MDMin: 18 11:46:24 -684.771915 0.0079 MDMin: 19 11:46:25 -684.772095 0.0081 MDMin: 20 11:46:25 -684.772262 0.0085 MDMin: 21 11:46:25 -684.772416 0.0081 MDMin: 22 11:46:26 -684.772556 0.0080 MDMin: 23 11:46:26 -684.772679 0.0079 MDMin: 24 11:46:26 -684.772788 0.0078 MDMin: 25 11:46:27 -684.772880 0.0091 MDMin: 26 11:46:27 -684.772957 0.0102 MDMin: 27 11:46:27 -684.773019 0.0085 MDMin: 28 11:46:27 -684.773068 0.0090 MDMin: 29 11:46:28 -684.773102 0.0081 MDMin: 30 11:46:28 -684.773121 0.0082 MDMin: 31 11:46:29 -684.773132 0.0077 MDMin: 32 11:46:29 -684.773142 0.0076 MDMin: 33 11:46:29 -684.773151 0.0075 MDMin: 34 11:46:30 -684.773161 0.0074 MDMin: 35 11:46:30 -684.773170 0.0073 MDMin: 36 11:46:30 -684.773179 0.0072 MDMin: 37 11:46:30 -684.773187 0.0071 MDMin: 38 11:46:31 -684.773195 0.0070 MDMin: 39 11:46:31 -684.773202 0.0069 MDMin: 40 11:46:31 -684.773208 0.0067 MDMin: 41 11:46:32 -684.773215 0.0065 MDMin: 42 11:46:32 -684.773220 0.0063 MDMin: 43 11:46:32 -684.773225 0.0061 MDMin: 44 11:46:33 -684.773229 0.0060 MDMin: 45 11:46:33 -684.773232 0.0057 MDMin: 46 11:46:33 -684.773234 0.0056 MDMin: 47 11:46:34 -684.773235 0.0055 MDMin: 48 11:46:34 -684.773236 0.0054 MDMin: 49 11:46:34 -684.773237 0.0054 MDMin: 50 11:46:35 -684.773238 0.0053 MDMin: 51 11:46:35 -684.773239 0.0051 MDMin: 52 11:46:35 -684.773240 0.0050 MDMin: 53 11:46:36 -684.773241 0.0049 MDMin: 54 11:46:36 -684.773242 0.0047 MDMin: 55 11:46:36 -684.773243 0.0046 MDMin: 56 11:46:37 -684.773244 0.0043 MDMin: 57 11:46:37 -684.773245 0.0043 MDMin: 58 11:46:37 -684.773246 0.0041 MDMin: 59 11:46:38 -684.773247 0.0040 MDMin: 60 11:46:38 -684.773248 0.0039 MDMin: 61 11:46:38 -684.773249 0.0039 MDMin: 62 11:46:39 -684.773249 0.0037 MDMin: 63 11:46:39 -684.773250 0.0038 MDMin: 64 11:46:39 -684.773250 0.0035 MDMin: 65 11:46:40 -684.773251 0.0036 MDMin: 66 11:46:40 -684.773251 0.0038 MDMin: 67 11:46:40 -684.773251 0.0035 MDMin: 68 11:46:41 -684.773252 0.0035 MDMin: 69 11:46:41 -684.773252 0.0034 MDMin: 70 11:46:41 -684.773252 0.0034 MDMin: 71 11:46:42 -684.773253 0.0034 MDMin: 72 11:46:42 -684.773253 0.0033 MDMin: 73 11:46:43 -684.773253 0.0043 MDMin: 74 11:46:43 -684.773254 0.0035 MDMin: 75 11:46:43 -684.773254 0.0037 MDMin: 76 11:46:43 -684.773254 0.0033 MDMin: 77 11:46:44 -684.773255 0.0036 MDMin: 78 11:46:44 -684.773255 0.0038 MDMin: 79 11:46:44 -684.773255 0.0038 MDMin: 80 11:46:45 -684.773256 0.0037 MDMin: 81 11:46:45 -684.773256 0.0035 MDMin: 82 11:46:45 -684.773256 0.0035 MDMin: 83 11:46:46 -684.773256 0.0034 MDMin: 84 11:46:46 -684.773257 0.0034 MDMin: 85 11:46:46 -684.773257 0.0033 MDMin: 86 11:46:47 -684.773257 0.0032 MDMin: 87 11:46:47 -684.773257 0.0031 MDMin: 88 11:46:47 -684.773257 0.0032 MDMin: 89 11:46:48 -684.773258 0.0033 MDMin: 90 11:46:48 -684.773258 0.0034 MDMin: 91 11:46:48 -684.773258 0.0035 MDMin: 92 11:46:49 -684.773258 0.0036 MDMin: 93 11:46:49 -684.773258 0.0037 MDMin: 94 11:46:49 -684.773259 0.0043 MDMin: 95 11:46:49 -684.773259 0.0037 MDMin: 96 11:46:50 -684.773259 0.0040 MDMin: 97 11:46:50 -684.773259 0.0040 MDMin: 98 11:46:50 -684.773259 0.0040 MDMin: 99 11:46:51 -684.773259 0.0040 MDMin: 100 11:46:51 -684.773260 0.0041 MDMin: 101 11:46:51 -684.773260 0.0041 MDMin: 102 11:46:52 -684.773260 0.0041 MDMin: 103 11:46:52 -684.773260 0.0040 MDMin: 104 11:46:53 -684.773260 0.0042 MDMin: 105 11:46:53 -684.773260 0.0042 MDMin: 106 11:46:53 -684.773261 0.0044 MDMin: 107 11:46:54 -684.773261 0.0043 MDMin: 108 11:46:54 -684.773261 0.0044 MDMin: 109 11:46:54 -684.773261 0.0043 MDMin: 110 11:46:54 -684.773261 0.0044 MDMin: 111 11:46:55 -684.773261 0.0044 MDMin: 112 11:46:55 -684.773261 0.0044 MDMin: 113 11:46:55 -684.773262 0.0043 MDMin: 114 11:46:56 -684.773262 0.0040 MDMin: 115 11:46:56 -684.773262 0.0042 MDMin: 116 11:46:56 -684.773262 0.0041 MDMin: 117 11:46:56 -684.773262 0.0041 MDMin: 118 11:46:57 -684.773262 0.0040 MDMin: 119 11:46:57 -684.773262 0.0039 MDMin: 120 11:46:57 -684.773262 0.0038 MDMin: 121 11:46:58 -684.773262 0.0037 MDMin: 122 11:46:58 -684.773263 0.0035 MDMin: 123 11:46:58 -684.773263 0.0034 MDMin: 124 11:46:58 -684.773263 0.0033 MDMin: 125 11:46:59 -684.773263 0.0032 MDMin: 126 11:46:59 -684.773263 0.0031 MDMin: 127 11:46:59 -684.773263 0.0030 MDMin: 128 11:47:00 -684.773263 0.0029 MDMin: 129 11:47:00 -684.773263 0.0028 MDMin: 130 11:47:00 -684.773263 0.0030 MDMin: 131 11:47:00 -684.773263 0.0025 MDMin: 132 11:47:01 -684.773263 0.0025 MDMin: 133 11:47:01 -684.773263 0.0023 MDMin: 134 11:47:01 -684.773263 0.0023 MDMin: 135 11:47:02 -684.773264 0.0023 MDMin: 136 11:47:02 -684.773264 0.0022 MDMin: 137 11:47:02 -684.773264 0.0023 MDMin: 138 11:47:02 -684.773264 0.0023 MDMin: 139 11:47:03 -684.773264 0.0023 MDMin: 140 11:47:03 -684.773264 0.0023 MDMin: 141 11:47:03 -684.773264 0.0023 MDMin: 142 11:47:04 -684.773264 0.0023 MDMin: 143 11:47:04 -684.773264 0.0030 MDMin: 144 11:47:04 -684.773264 0.0027 MDMin: 145 11:47:04 -684.773264 0.0030 MDMin: 146 11:47:05 -684.773264 0.0028 MDMin: 147 11:47:05 -684.773264 0.0028 MDMin: 148 11:47:05 -684.773264 0.0027 MDMin: 149 11:47:05 -684.773264 0.0027 MDMin: 150 11:47:06 -684.773264 0.0027 MDMin: 151 11:47:06 -684.773264 0.0027 MDMin: 152 11:47:06 -684.773264 0.0027 MDMin: 153 11:47:07 -684.773264 0.0026 MDMin: 154 11:47:07 -684.773264 0.0026 MDMin: 155 11:47:07 -684.773264 0.0026 MDMin: 156 11:47:07 -684.773264 0.0026 MDMin: 157 11:47:08 -684.773264 0.0026 MDMin: 158 11:47:08 -684.773264 0.0026 MDMin: 159 11:47:08 -684.773264 0.0025 MDMin: 160 11:47:09 -684.773264 0.0025 MDMin: 161 11:47:09 -684.773264 0.0025 MDMin: 162 11:47:09 -684.773263 0.0032 MDMin: 163 11:47:09 -684.773264 0.0029 MDMin: 164 11:47:10 -684.773263 0.0030 MDMin: 165 11:47:10 -684.773263 0.0030 MDMin: 166 11:47:10 -684.773263 0.0030 MDMin: 167 11:47:11 -684.773263 0.0031 MDMin: 168 11:47:11 -684.773263 0.0031 MDMin: 169 11:47:11 -684.773263 0.0032 MDMin: 170 11:47:12 -684.773263 0.0033 MDMin: 171 11:47:12 -684.773263 0.0033 MDMin: 172 11:47:12 -684.773263 0.0034 MDMin: 173 11:47:12 -684.773263 0.0034 MDMin: 174 11:47:13 -684.773263 0.0035 MDMin: 175 11:47:13 -684.773263 0.0036 MDMin: 176 11:47:13 -684.773262 0.0038 MDMin: 177 11:47:14 -684.773262 0.0039 MDMin: 178 11:47:14 -684.773262 0.0040 MDMin: 179 11:47:14 -684.773262 0.0041 MDMin: 180 11:47:14 -684.773262 0.0043 MDMin: 181 11:47:15 -684.773262 0.0043 MDMin: 182 11:47:15 -684.773262 0.0042 MDMin: 183 11:47:15 -684.773262 0.0052 MDMin: 184 11:47:15 -684.773261 0.0049 MDMin: 185 11:47:16 -684.773261 0.0050 MDMin: 186 11:47:16 -684.773261 0.0049 MDMin: 187 11:47:16 -684.773261 0.0050 MDMin: 188 11:47:17 -684.773261 0.0050 MDMin: 189 11:47:17 -684.773261 0.0050 MDMin: 190 11:47:17 -684.773261 0.0050 MDMin: 191 11:47:17 -684.773261 0.0050 MDMin: 192 11:47:18 -684.773260 0.0050 MDMin: 193 11:47:18 -684.773260 0.0050 MDMin: 194 11:47:18 -684.773260 0.0050 MDMin: 195 11:47:19 -684.773260 0.0049 MDMin: 196 11:47:19 -684.773260 0.0049 MDMin: 197 11:47:19 -684.773260 0.0048 MDMin: 198 11:47:19 -684.773260 0.0048 MDMin: 199 11:47:20 -684.773260 0.0047 MDMin: 200 11:47:20 -684.773259 0.0046 [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: 0.5227080886070326 Migration Energy: 0.007887797945954844 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.00914953114505579, 0.5302046223093839] [6, 0.008376745488476445, 0.5251287135058078] [7, 0.007887797945954844, 0.5227080886070326] [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: [0.00914953114505579, 0.008376745488476445] Fitting Results: (array([0.00731523, 0.22928805]), 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: [0.008376745488476445, 0.007887797945954844] Fitting Results: (array([0.0070562 , 0.28523737]), 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: [0.00914953114505579, 0.008376745488476445, 0.007887797945954844] Fitting Results: (array([0.00719911, 0.24552812]), array([2.60235344e-09]), 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: [0.5302046223093839, 0.5251287135058078] Fitting Results: (array([0.51815631, 1.50603888]), 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: [0.5251287135058078, 0.5227080886070326] Fitting Results: (array([0.51859112, 1.41212014]), 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: [0.5302046223093839, 0.5251287135058078, 0.5227080886070326] Fitting Results: (array([0.51835124, 1.47877765]), array([7.33299247e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.007056202125603147, 0.00014290450290161717] Vacancy Formation Energy: [0.5185911202752574, 0.00023988516574913188] 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" 0.007056202125603147 "source-unit" "eV" "source-std-uncert-value" 0.00014290450290161717 } "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" 4.427487522363663 "source-unit" "angstrom" } "host-b" { "source-value" 4.427487522363663 "source-unit" "angstrom" } "host-c" { "source-value" 4.427487522363663 "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" 0.5185911202752574 "source-unit" "eV" "source-std-uncert-value" 0.00023988516574913188 } "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" 4.427487522363663 "source-unit" "angstrom" } "host-b" { "source-value" 4.427487522363663 "source-unit" "angstrom" } "host-c" { "source-value" 4.427487522363663 "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" -2.000886740648892 "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" 4.427487522363663 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.427487522363663 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.427487522363663 "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" ] } } ]