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: Ti Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 hcp [2.919966896703441, 4.682392136702135] 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 10:34:05 -1209.532193 1.0704 MDMin: 1 10:34:05 -1209.635293 0.8780 MDMin: 2 10:34:05 -1209.828698 0.4978 MDMin: 3 10:34:05 -1209.964079 0.3606 MDMin: 4 10:34:06 -1210.027936 0.2454 MDMin: 5 10:34:07 -1210.043652 0.3327 MDMin: 6 10:34:07 -1210.048163 0.1943 MDMin: 7 10:34:08 -1210.052183 0.1796 MDMin: 8 10:34:08 -1210.054943 0.2833 MDMin: 9 10:34:08 -1210.056688 0.2380 MDMin: 10 10:34:09 -1210.057459 0.1002 MDMin: 11 10:34:09 -1210.058272 0.0931 MDMin: 12 10:34:10 -1210.059386 0.0881 MDMin: 13 10:34:10 -1210.060132 0.1934 MDMin: 14 10:34:10 -1210.060510 0.0665 MDMin: 15 10:34:10 -1210.060819 0.0442 MDMin: 16 10:34:11 -1210.061179 0.0389 MDMin: 17 10:34:11 -1210.061551 0.0624 MDMin: 18 10:34:12 -1210.061936 0.1138 MDMin: 19 10:34:12 -1210.062014 0.0286 MDMin: 20 10:34:12 -1210.062154 0.0217 MDMin: 21 10:34:12 -1210.062275 0.0208 MDMin: 22 10:34:13 -1210.062445 0.0353 MDMin: 23 10:34:13 -1210.062581 0.0697 MDMin: 24 10:34:14 -1210.062614 0.0133 MDMin: 25 10:34:14 -1210.062661 0.0119 MDMin: 26 10:34:14 -1210.062725 0.0133 MDMin: 27 10:34:14 -1210.062802 0.0261 MDMin: 28 10:34:14 -1210.062840 0.0362 MDMin: 29 10:34:15 -1210.062857 0.0102 MDMin: 30 10:34:15 -1210.062882 0.0075 MDMin: 31 10:34:15 -1210.062901 0.0096 MDMin: 32 10:34:16 -1210.062936 0.0128 MDMin: 33 10:34:16 -1210.062947 0.0138 MDMin: 34 10:34:16 -1210.062965 0.0057 MDMin: 35 10:34:17 -1210.062971 0.0066 MDMin: 36 10:34:17 -1210.062989 0.0056 MDMin: 37 10:34:18 -1210.063000 0.0062 MDMin: 38 10:34:18 -1210.063011 0.0056 MDMin: 39 10:34:18 -1210.063020 0.0055 MDMin: 40 10:34:19 -1210.063024 0.0051 MDMin: 41 10:34:19 -1210.063033 0.0054 MDMin: 42 10:34:20 -1210.063035 0.0051 MDMin: 43 10:34:20 -1210.063044 0.0053 MDMin: 44 10:34:21 -1210.063045 0.0050 MDMin: 45 10:34:21 -1210.063054 0.0051 MDMin: 46 10:34:22 -1210.063052 0.0048 MDMin: 47 10:34:22 -1210.063061 0.0040 MDMin: 48 10:34:23 -1210.063055 0.0060 MDMin: 49 10:34:23 -1210.063066 0.0045 MDMin: 50 10:34:23 -1210.063066 0.0055 MDMin: 51 10:34:24 -1210.063073 0.0042 MDMin: 52 10:34:25 -1210.063072 0.0055 MDMin: 53 10:34:25 -1210.063078 0.0045 MDMin: 54 10:34:26 -1210.063077 0.0051 MDMin: 55 10:34:27 -1210.063082 0.0043 MDMin: 56 10:34:27 -1210.063081 0.0051 MDMin: 57 10:34:27 -1210.063085 0.0044 MDMin: 58 10:34:28 -1210.063083 0.0049 MDMin: 59 10:34:29 -1210.063087 0.0043 MDMin: 60 10:34:30 -1210.063087 0.0049 MDMin: 61 10:34:31 -1210.063090 0.0043 MDMin: 62 10:34:31 -1210.063087 0.0048 MDMin: 63 10:34:32 -1210.063090 0.0043 MDMin: 64 10:34:33 -1210.063091 0.0048 MDMin: 65 10:34:33 -1210.063093 0.0043 MDMin: 66 10:34:34 -1210.063090 0.0047 MDMin: 67 10:34:35 -1210.063093 0.0042 MDMin: 68 10:34:35 -1210.063093 0.0047 MDMin: 69 10:34:36 -1210.063096 0.0043 MDMin: 70 10:34:37 -1210.063093 0.0046 MDMin: 71 10:34:37 -1210.063094 0.0042 MDMin: 72 10:34:38 -1210.063096 0.0046 MDMin: 73 10:34:38 -1210.063097 0.0043 MDMin: 74 10:34:40 -1210.063094 0.0046 MDMin: 75 10:34:41 -1210.063096 0.0042 MDMin: 76 10:34:41 -1210.063097 0.0046 MDMin: 77 10:34:42 -1210.063099 0.0042 MDMin: 78 10:34:43 -1210.063095 0.0046 MDMin: 79 10:34:44 -1210.063097 0.0042 MDMin: 80 10:34:45 -1210.063098 0.0046 MDMin: 81 10:34:46 -1210.063100 0.0037 MDMin: 82 10:34:47 -1210.063098 0.0046 MDMin: 83 10:34:47 -1210.063100 0.0041 MDMin: 84 10:34:48 -1210.063096 0.0048 MDMin: 85 10:34:48 -1210.063097 0.0044 MDMin: 86 10:34:49 -1210.063100 0.0044 MDMin: 87 10:34:49 -1210.063100 0.0038 MDMin: 88 10:34:50 -1210.063099 0.0045 MDMin: 89 10:34:51 -1210.063100 0.0039 MDMin: 90 10:34:51 -1210.063099 0.0044 MDMin: 91 10:34:52 -1210.063100 0.0040 MDMin: 92 10:34:53 -1210.063099 0.0043 MDMin: 93 10:34:54 -1210.063100 0.0040 MDMin: 94 10:34:54 -1210.063100 0.0042 MDMin: 95 10:34:55 -1210.063100 0.0041 MDMin: 96 10:34:55 -1210.063100 0.0042 MDMin: 97 10:34:56 -1210.063100 0.0041 MDMin: 98 10:34:57 -1210.063100 0.0042 MDMin: 99 10:34:58 -1210.063099 0.0041 MDMin: 100 10:34:58 -1210.063099 0.0041 MDMin: 101 10:34:59 -1210.063099 0.0041 MDMin: 102 10:35:00 -1210.063099 0.0041 MDMin: 103 10:35:01 -1210.063099 0.0041 MDMin: 104 10:35:02 -1210.063099 0.0041 MDMin: 105 10:35:04 -1210.063099 0.0041 MDMin: 106 10:35:05 -1210.063099 0.0041 MDMin: 107 10:35:06 -1210.063099 0.0041 MDMin: 108 10:35:07 -1210.063099 0.0041 MDMin: 109 10:35:09 -1210.063098 0.0041 MDMin: 110 10:35:10 -1210.063099 0.0041 MDMin: 111 10:35:11 -1210.063098 0.0041 MDMin: 112 10:35:12 -1210.063098 0.0041 MDMin: 113 10:35:14 -1210.063098 0.0041 MDMin: 114 10:35:15 -1210.063098 0.0041 MDMin: 115 10:35:16 -1210.063098 0.0041 MDMin: 116 10:35:18 -1210.063098 0.0041 MDMin: 117 10:35:18 -1210.063097 0.0041 MDMin: 118 10:35:20 -1210.063097 0.0041 MDMin: 119 10:35:21 -1210.063097 0.0041 MDMin: 120 10:35:22 -1210.063097 0.0041 MDMin: 121 10:35:23 -1210.063096 0.0041 MDMin: 122 10:35:24 -1210.063097 0.0041 MDMin: 123 10:35:25 -1210.063096 0.0041 MDMin: 124 10:35:26 -1210.063096 0.0041 MDMin: 125 10:35:28 -1210.063096 0.0041 MDMin: 126 10:35:28 -1210.063096 0.0041 MDMin: 127 10:35:29 -1210.063095 0.0041 MDMin: 128 10:35:30 -1210.063095 0.0041 MDMin: 129 10:35:30 -1210.063095 0.0041 MDMin: 130 10:35:31 -1210.063095 0.0041 MDMin: 131 10:35:32 -1210.063094 0.0041 MDMin: 132 10:35:33 -1210.063094 0.0041 MDMin: 133 10:35:35 -1210.063094 0.0041 MDMin: 134 10:35:36 -1210.063094 0.0041 MDMin: 135 10:35:38 -1210.063093 0.0041 MDMin: 136 10:35:39 -1210.063093 0.0041 MDMin: 137 10:35:40 -1210.063093 0.0041 MDMin: 138 10:35:41 -1210.063093 0.0041 MDMin: 139 10:35:42 -1210.063092 0.0041 MDMin: 140 10:35:43 -1210.063092 0.0041 MDMin: 141 10:35:45 -1210.063092 0.0041 MDMin: 142 10:35:46 -1210.063092 0.0041 MDMin: 143 10:35:48 -1210.063091 0.0041 MDMin: 144 10:35:50 -1210.063091 0.0041 MDMin: 145 10:35:50 -1210.063091 0.0041 MDMin: 146 10:35:51 -1210.063090 0.0041 MDMin: 147 10:35:53 -1210.063090 0.0041 MDMin: 148 10:35:54 -1210.063090 0.0041 MDMin: 149 10:35:55 -1210.063090 0.0041 MDMin: 150 10:35:56 -1210.063089 0.0041 MDMin: 151 10:35:58 -1210.063089 0.0041 MDMin: 152 10:36:00 -1210.063088 0.0041 MDMin: 153 10:36:02 -1210.063088 0.0041 MDMin: 154 10:36:03 -1210.063088 0.0041 MDMin: 155 10:36:04 -1210.063088 0.0041 MDMin: 156 10:36:06 -1210.063087 0.0041 MDMin: 157 10:36:07 -1210.063087 0.0041 MDMin: 158 10:36:09 -1210.063086 0.0041 MDMin: 159 10:36:10 -1210.063086 0.0041 MDMin: 160 10:36:11 -1210.063086 0.0041 MDMin: 161 10:36:12 -1210.063086 0.0041 MDMin: 162 10:36:13 -1210.063085 0.0041 MDMin: 163 10:36:14 -1210.063085 0.0041 MDMin: 164 10:36:15 -1210.063084 0.0041 MDMin: 165 10:36:17 -1210.063084 0.0041 MDMin: 166 10:36:18 -1210.063083 0.0041 MDMin: 167 10:36:18 -1210.063084 0.0041 MDMin: 168 10:36:20 -1210.063083 0.0041 MDMin: 169 10:36:20 -1210.063083 0.0041 MDMin: 170 10:36:21 -1210.063082 0.0041 MDMin: 171 10:36:22 -1210.063082 0.0041 MDMin: 172 10:36:23 -1210.063081 0.0041 MDMin: 173 10:36:24 -1210.063081 0.0041 MDMin: 174 10:36:26 -1210.063080 0.0041 MDMin: 175 10:36:27 -1210.063081 0.0041 MDMin: 176 10:36:28 -1210.063079 0.0041 MDMin: 177 10:36:29 -1210.063080 0.0041 MDMin: 178 10:36:30 -1210.063078 0.0041 MDMin: 179 10:36:31 -1210.063079 0.0041 MDMin: 180 10:36:32 -1210.063078 0.0041 MDMin: 181 10:36:32 -1210.063078 0.0041 MDMin: 182 10:36:33 -1210.063077 0.0041 MDMin: 183 10:36:34 -1210.063078 0.0041 MDMin: 184 10:36:35 -1210.063076 0.0041 MDMin: 185 10:36:36 -1210.063077 0.0041 MDMin: 186 10:36:36 -1210.063075 0.0041 MDMin: 187 10:36:38 -1210.063076 0.0041 MDMin: 188 10:36:39 -1210.063074 0.0041 MDMin: 189 10:36:40 -1210.063075 0.0041 MDMin: 190 10:36:42 -1210.063073 0.0041 MDMin: 191 10:36:42 -1210.063074 0.0037 MDMin: 192 10:36:43 -1210.063069 0.0049 MDMin: 193 10:36:44 -1210.063070 0.0045 MDMin: 194 10:36:45 -1210.063071 0.0042 MDMin: 195 10:36:46 -1210.063071 0.0038 MDMin: 196 10:36:47 -1210.063070 0.0043 MDMin: 197 10:36:48 -1210.063071 0.0039 MDMin: 198 10:36:49 -1210.063069 0.0042 MDMin: 199 10:36:50 -1210.063070 0.0040 MDMin: 200 10:36:52 -1210.063068 0.0042 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1210.056391 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6223184750986093 Migration Energy: 0.9606598229368046 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:36:55 -2095.878767 1.0735 MDMin: 1 10:36:56 -2095.982355 0.8800 MDMin: 2 10:36:58 -2096.176410 0.4974 MDMin: 3 10:36:59 -2096.311918 0.3606 MDMin: 4 10:37:00 -2096.376127 0.2448 MDMin: 5 10:37:02 -2096.392057 0.3344 MDMin: 6 10:37:03 -2096.396708 0.1933 MDMin: 7 10:37:04 -2096.400911 0.1798 MDMin: 8 10:37:05 -2096.403870 0.2884 MDMin: 9 10:37:06 -2096.405756 0.2396 MDMin: 10 10:37:07 -2096.406583 0.1008 MDMin: 11 10:37:09 -2096.407526 0.0942 MDMin: 12 10:37:10 -2096.408764 0.0886 MDMin: 13 10:37:11 -2096.409675 0.1951 MDMin: 14 10:37:12 -2096.410141 0.0772 MDMin: 15 10:37:13 -2096.410500 0.0465 MDMin: 16 10:37:15 -2096.410910 0.0412 MDMin: 17 10:37:17 -2096.411410 0.0593 MDMin: 18 10:37:17 -2096.411897 0.1141 MDMin: 19 10:37:19 -2096.412070 0.0646 MDMin: 20 10:37:20 -2096.412195 0.0238 MDMin: 21 10:37:21 -2096.412331 0.0216 MDMin: 22 10:37:23 -2096.412583 0.0188 MDMin: 23 10:37:23 -2096.412773 0.0201 MDMin: 24 10:37:24 -2096.413039 0.0622 MDMin: 25 10:37:25 -2096.413096 0.0464 MDMin: 26 10:37:26 -2096.413112 0.0290 MDMin: 27 10:37:27 -2096.413163 0.0106 MDMin: 28 10:37:29 -2096.413204 0.0101 MDMin: 29 10:37:30 -2096.413270 0.0100 MDMin: 30 10:37:31 -2096.413337 0.0172 MDMin: 31 10:37:31 -2096.413376 0.0249 MDMin: 32 10:37:32 -2096.413395 0.0081 MDMin: 33 10:37:33 -2096.413413 0.0076 MDMin: 34 10:37:35 -2096.413442 0.0070 MDMin: 35 10:37:36 -2096.413476 0.0071 MDMin: 36 10:37:37 -2096.413500 0.0135 MDMin: 37 10:37:38 -2096.413525 0.0119 MDMin: 38 10:37:38 -2096.413532 0.0059 MDMin: 39 10:37:40 -2096.413541 0.0053 MDMin: 40 10:37:41 -2096.413553 0.0058 MDMin: 41 10:37:42 -2096.413562 0.0075 MDMin: 42 10:37:42 -2096.413577 0.0075 MDMin: 43 10:37:44 -2096.413579 0.0059 MDMin: 44 10:37:45 -2096.413591 0.0052 MDMin: 45 10:37:47 -2096.413590 0.0050 MDMin: 46 10:37:48 -2096.413602 0.0052 MDMin: 47 10:37:49 -2096.413601 0.0050 MDMin: 48 10:37:50 -2096.413613 0.0040 MDMin: 49 10:37:51 -2096.413606 0.0059 MDMin: 50 10:37:52 -2096.413620 0.0045 MDMin: 51 10:37:54 -2096.413619 0.0052 MDMin: 52 10:37:54 -2096.413626 0.0040 MDMin: 53 10:37:56 -2096.413624 0.0052 MDMin: 54 10:37:57 -2096.413632 0.0042 MDMin: 55 10:37:58 -2096.413629 0.0048 MDMin: 56 10:37:59 -2096.413635 0.0042 MDMin: 57 10:38:00 -2096.413632 0.0046 MDMin: 58 10:38:02 -2096.413638 0.0042 MDMin: 59 10:38:04 -2096.413635 0.0045 MDMin: 60 10:38:05 -2096.413640 0.0042 MDMin: 61 10:38:07 -2096.413637 0.0044 MDMin: 62 10:38:08 -2096.413641 0.0042 MDMin: 63 10:38:09 -2096.413638 0.0044 MDMin: 64 10:38:10 -2096.413642 0.0041 MDMin: 65 10:38:11 -2096.413640 0.0043 MDMin: 66 10:38:13 -2096.413643 0.0041 MDMin: 67 10:38:14 -2096.413641 0.0043 MDMin: 68 10:38:15 -2096.413644 0.0041 MDMin: 69 10:38:17 -2096.413642 0.0042 MDMin: 70 10:38:18 -2096.413645 0.0041 MDMin: 71 10:38:19 -2096.413643 0.0042 MDMin: 72 10:38:20 -2096.413645 0.0041 MDMin: 73 10:38:22 -2096.413643 0.0042 MDMin: 74 10:38:23 -2096.413646 0.0041 MDMin: 75 10:38:24 -2096.413644 0.0042 MDMin: 76 10:38:25 -2096.413646 0.0041 MDMin: 77 10:38:27 -2096.413644 0.0041 MDMin: 78 10:38:29 -2096.413646 0.0040 MDMin: 79 10:38:30 -2096.413644 0.0041 MDMin: 80 10:38:31 -2096.413646 0.0040 MDMin: 81 10:38:32 -2096.413644 0.0041 MDMin: 82 10:38:33 -2096.413646 0.0040 MDMin: 83 10:38:35 -2096.413644 0.0041 MDMin: 84 10:38:36 -2096.413646 0.0040 MDMin: 85 10:38:36 -2096.413644 0.0041 MDMin: 86 10:38:38 -2096.413646 0.0040 MDMin: 87 10:38:39 -2096.413644 0.0041 MDMin: 88 10:38:40 -2096.413646 0.0040 MDMin: 89 10:38:41 -2096.413644 0.0040 MDMin: 90 10:38:42 -2096.413646 0.0040 MDMin: 91 10:38:43 -2096.413644 0.0040 MDMin: 92 10:38:44 -2096.413645 0.0040 MDMin: 93 10:38:45 -2096.413644 0.0040 MDMin: 94 10:38:46 -2096.413645 0.0040 MDMin: 95 10:38:47 -2096.413644 0.0040 MDMin: 96 10:38:48 -2096.413645 0.0040 MDMin: 97 10:38:50 -2096.413643 0.0040 MDMin: 98 10:38:51 -2096.413644 0.0040 MDMin: 99 10:38:52 -2096.413643 0.0040 MDMin: 100 10:38:53 -2096.413644 0.0040 MDMin: 101 10:38:54 -2096.413643 0.0040 MDMin: 102 10:38:55 -2096.413643 0.0040 MDMin: 103 10:38:57 -2096.413642 0.0040 MDMin: 104 10:38:58 -2096.413643 0.0040 MDMin: 105 10:39:00 -2096.413642 0.0040 MDMin: 106 10:39:01 -2096.413643 0.0039 MDMin: 107 10:39:02 -2096.413642 0.0040 MDMin: 108 10:39:02 -2096.413642 0.0039 MDMin: 109 10:39:03 -2096.413641 0.0040 MDMin: 110 10:39:04 -2096.413642 0.0039 MDMin: 111 10:39:06 -2096.413641 0.0040 MDMin: 112 10:39:07 -2096.413641 0.0039 MDMin: 113 10:39:09 -2096.413640 0.0039 MDMin: 114 10:39:10 -2096.413640 0.0039 MDMin: 115 10:39:11 -2096.413639 0.0039 MDMin: 116 10:39:12 -2096.413640 0.0039 MDMin: 117 10:39:13 -2096.413639 0.0039 MDMin: 118 10:39:14 -2096.413639 0.0039 MDMin: 119 10:39:15 -2096.413638 0.0039 MDMin: 120 10:39:16 -2096.413639 0.0039 MDMin: 121 10:39:17 -2096.413638 0.0039 MDMin: 122 10:39:18 -2096.413638 0.0039 MDMin: 123 10:39:19 -2096.413637 0.0039 MDMin: 124 10:39:21 -2096.413637 0.0039 MDMin: 125 10:39:21 -2096.413636 0.0039 MDMin: 126 10:39:23 -2096.413637 0.0039 MDMin: 127 10:39:25 -2096.413636 0.0039 MDMin: 128 10:39:26 -2096.413636 0.0039 MDMin: 129 10:39:27 -2096.413635 0.0039 MDMin: 130 10:39:29 -2096.413635 0.0039 MDMin: 131 10:39:30 -2096.413634 0.0039 MDMin: 132 10:39:31 -2096.413634 0.0039 MDMin: 133 10:39:32 -2096.413633 0.0039 MDMin: 134 10:39:33 -2096.413634 0.0039 MDMin: 135 10:39:35 -2096.413633 0.0039 MDMin: 136 10:39:36 -2096.413633 0.0039 MDMin: 137 10:39:37 -2096.413632 0.0039 MDMin: 138 10:39:38 -2096.413632 0.0039 MDMin: 139 10:39:39 -2096.413631 0.0039 MDMin: 140 10:39:40 -2096.413631 0.0039 MDMin: 141 10:39:40 -2096.413630 0.0039 MDMin: 142 10:39:41 -2096.413630 0.0039 MDMin: 143 10:39:42 -2096.413629 0.0039 MDMin: 144 10:39:43 -2096.413630 0.0039 MDMin: 145 10:39:44 -2096.413629 0.0039 MDMin: 146 10:39:46 -2096.413629 0.0039 MDMin: 147 10:39:46 -2096.413628 0.0039 MDMin: 148 10:39:47 -2096.413628 0.0039 MDMin: 149 10:39:48 -2096.413627 0.0039 MDMin: 150 10:39:48 -2096.413627 0.0039 MDMin: 151 10:39:49 -2096.413626 0.0039 MDMin: 152 10:39:50 -2096.413626 0.0039 MDMin: 153 10:39:51 -2096.413625 0.0039 MDMin: 154 10:39:52 -2096.413625 0.0039 MDMin: 155 10:39:53 -2096.413624 0.0039 MDMin: 156 10:39:53 -2096.413624 0.0039 MDMin: 157 10:39:54 -2096.413623 0.0039 MDMin: 158 10:39:55 -2096.413624 0.0039 MDMin: 159 10:39:56 -2096.413622 0.0039 MDMin: 160 10:39:57 -2096.413623 0.0039 MDMin: 161 10:39:58 -2096.413621 0.0039 MDMin: 162 10:39:59 -2096.413622 0.0039 MDMin: 163 10:39:59 -2096.413620 0.0039 MDMin: 164 10:40:01 -2096.413621 0.0039 MDMin: 165 10:40:01 -2096.413619 0.0039 MDMin: 166 10:40:02 -2096.413620 0.0039 MDMin: 167 10:40:03 -2096.413618 0.0039 MDMin: 168 10:40:04 -2096.413619 0.0039 MDMin: 169 10:40:04 -2096.413617 0.0039 MDMin: 170 10:40:05 -2096.413618 0.0039 MDMin: 171 10:40:06 -2096.413616 0.0039 MDMin: 172 10:40:07 -2096.413617 0.0039 MDMin: 173 10:40:08 -2096.413615 0.0039 MDMin: 174 10:40:09 -2096.413616 0.0039 MDMin: 175 10:40:10 -2096.413614 0.0039 MDMin: 176 10:40:11 -2096.413615 0.0039 MDMin: 177 10:40:12 -2096.413613 0.0039 MDMin: 178 10:40:13 -2096.413614 0.0039 MDMin: 179 10:40:13 -2096.413612 0.0039 MDMin: 180 10:40:14 -2096.413613 0.0039 MDMin: 181 10:40:15 -2096.413611 0.0039 MDMin: 182 10:40:15 -2096.413612 0.0039 MDMin: 183 10:40:16 -2096.413610 0.0039 MDMin: 184 10:40:17 -2096.413611 0.0039 MDMin: 185 10:40:18 -2096.413609 0.0039 MDMin: 186 10:40:19 -2096.413610 0.0039 MDMin: 187 10:40:20 -2096.413608 0.0039 MDMin: 188 10:40:21 -2096.413609 0.0035 MDMin: 189 10:40:21 -2096.413603 0.0046 MDMin: 190 10:40:22 -2096.413604 0.0043 MDMin: 191 10:40:23 -2096.413605 0.0040 MDMin: 192 10:40:24 -2096.413605 0.0036 MDMin: 193 10:40:24 -2096.413603 0.0041 MDMin: 194 10:40:25 -2096.413604 0.0037 MDMin: 195 10:40:26 -2096.413602 0.0040 MDMin: 196 10:40:27 -2096.413603 0.0037 MDMin: 197 10:40:28 -2096.413601 0.0039 MDMin: 198 10:40:28 -2096.413602 0.0038 MDMin: 199 10:40:29 -2096.413600 0.0039 MDMin: 200 10:40:30 -2096.413601 0.0038 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2096.407121 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6210811737942095 Migration Energy: 0.9580155067210399 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:40:33 -3332.868115 1.0754 MDMin: 1 10:40:34 -3332.971975 0.8812 MDMin: 2 10:40:35 -3333.166381 0.4969 MDMin: 3 10:40:35 -3333.301932 0.3605 MDMin: 4 10:40:36 -3333.366102 0.2446 MDMin: 5 10:40:37 -3333.382055 0.3316 MDMin: 6 10:40:38 -3333.386817 0.1923 MDMin: 7 10:40:38 -3333.391096 0.1833 MDMin: 8 10:40:39 -3333.394073 0.2894 MDMin: 9 10:40:40 -3333.396013 0.2321 MDMin: 10 10:40:41 -3333.396913 0.1032 MDMin: 11 10:40:42 -3333.397907 0.1001 MDMin: 12 10:40:43 -3333.399193 0.0945 MDMin: 13 10:40:44 -3333.400139 0.1951 MDMin: 14 10:40:45 -3333.400651 0.0763 MDMin: 15 10:40:46 -3333.401073 0.0486 MDMin: 16 10:40:47 -3333.401524 0.0426 MDMin: 17 10:40:47 -3333.402099 0.0726 MDMin: 18 10:40:48 -3333.402600 0.1223 MDMin: 19 10:40:49 -3333.402790 0.0478 MDMin: 20 10:40:50 -3333.402970 0.0253 MDMin: 21 10:40:51 -3333.403187 0.0256 MDMin: 22 10:40:52 -3333.403485 0.0384 MDMin: 23 10:40:52 -3333.403694 0.0810 MDMin: 24 10:40:53 -3333.403810 0.0304 MDMin: 25 10:40:54 -3333.403911 0.0148 MDMin: 26 10:40:54 -3333.404007 0.0136 MDMin: 27 10:40:55 -3333.404146 0.0227 MDMin: 28 10:40:55 -3333.404281 0.0438 MDMin: 29 10:40:56 -3333.404353 0.0387 MDMin: 30 10:40:57 -3333.404393 0.0101 MDMin: 31 10:40:58 -3333.404427 0.0096 MDMin: 32 10:40:58 -3333.404510 0.0089 MDMin: 33 10:40:59 -3333.404565 0.0085 MDMin: 34 10:41:00 -3333.404662 0.0209 MDMin: 35 10:41:01 -3333.404692 0.0330 MDMin: 36 10:41:01 -3333.404701 0.0186 MDMin: 37 10:41:02 -3333.404727 0.0086 MDMin: 38 10:41:02 -3333.404741 0.0069 MDMin: 39 10:41:03 -3333.404763 0.0070 MDMin: 40 10:41:03 -3333.404785 0.0112 MDMin: 41 10:41:04 -3333.404803 0.0123 MDMin: 42 10:41:04 -3333.404820 0.0079 MDMin: 43 10:41:05 -3333.404824 0.0052 MDMin: 44 10:41:06 -3333.404843 0.0056 MDMin: 45 10:41:06 -3333.404848 0.0065 MDMin: 46 10:41:07 -3333.404870 0.0088 MDMin: 47 10:41:08 -3333.404871 0.0066 MDMin: 48 10:41:08 -3333.404885 0.0046 MDMin: 49 10:41:09 -3333.404885 0.0058 MDMin: 50 10:41:09 -3333.404900 0.0052 MDMin: 51 10:41:10 -3333.404902 0.0053 MDMin: 52 10:41:11 -3333.404912 0.0047 MDMin: 53 10:41:11 -3333.404913 0.0051 MDMin: 54 10:41:12 -3333.404921 0.0048 MDMin: 55 10:41:12 -3333.404923 0.0051 MDMin: 56 10:41:13 -3333.404930 0.0047 MDMin: 57 10:41:13 -3333.404932 0.0049 MDMin: 58 10:41:14 -3333.404937 0.0046 MDMin: 59 10:41:14 -3333.404938 0.0048 MDMin: 60 10:41:15 -3333.404942 0.0045 MDMin: 61 10:41:15 -3333.404943 0.0046 MDMin: 62 10:41:15 -3333.404945 0.0044 MDMin: 63 10:41:16 -3333.404947 0.0045 MDMin: 64 10:41:17 -3333.404948 0.0044 MDMin: 65 10:41:17 -3333.404949 0.0045 MDMin: 66 10:41:18 -3333.404950 0.0043 MDMin: 67 10:41:18 -3333.404951 0.0044 MDMin: 68 10:41:19 -3333.404952 0.0043 MDMin: 69 10:41:19 -3333.404953 0.0043 MDMin: 70 10:41:20 -3333.404953 0.0042 MDMin: 71 10:41:20 -3333.404954 0.0043 MDMin: 72 10:41:21 -3333.404954 0.0042 MDMin: 73 10:41:21 -3333.404955 0.0042 MDMin: 74 10:41:22 -3333.404954 0.0041 MDMin: 75 10:41:22 -3333.404955 0.0042 MDMin: 76 10:41:23 -3333.404954 0.0041 MDMin: 77 10:41:23 -3333.404956 0.0042 MDMin: 78 10:41:24 -3333.404955 0.0041 MDMin: 79 10:41:25 -3333.404956 0.0041 MDMin: 80 10:41:25 -3333.404955 0.0041 MDMin: 81 10:41:25 -3333.404956 0.0041 MDMin: 82 10:41:26 -3333.404955 0.0040 MDMin: 83 10:41:26 -3333.404956 0.0041 MDMin: 84 10:41:27 -3333.404954 0.0040 MDMin: 85 10:41:27 -3333.404956 0.0041 MDMin: 86 10:41:28 -3333.404954 0.0040 MDMin: 87 10:41:28 -3333.404955 0.0040 MDMin: 88 10:41:28 -3333.404954 0.0040 MDMin: 89 10:41:29 -3333.404955 0.0040 MDMin: 90 10:41:29 -3333.404953 0.0040 MDMin: 91 10:41:30 -3333.404954 0.0040 MDMin: 92 10:41:30 -3333.404953 0.0040 MDMin: 93 10:41:30 -3333.404954 0.0040 MDMin: 94 10:41:31 -3333.404952 0.0040 MDMin: 95 10:41:31 -3333.404953 0.0040 MDMin: 96 10:41:32 -3333.404952 0.0040 MDMin: 97 10:41:32 -3333.404953 0.0040 MDMin: 98 10:41:32 -3333.404951 0.0039 MDMin: 99 10:41:33 -3333.404952 0.0040 MDMin: 100 10:41:33 -3333.404950 0.0039 MDMin: 101 10:41:34 -3333.404952 0.0040 MDMin: 102 10:41:34 -3333.404950 0.0039 MDMin: 103 10:41:34 -3333.404951 0.0039 MDMin: 104 10:41:35 -3333.404949 0.0039 MDMin: 105 10:41:35 -3333.404950 0.0039 MDMin: 106 10:41:36 -3333.404948 0.0039 MDMin: 107 10:41:36 -3333.404949 0.0039 MDMin: 108 10:41:37 -3333.404947 0.0039 MDMin: 109 10:41:37 -3333.404949 0.0039 MDMin: 110 10:41:37 -3333.404947 0.0039 MDMin: 111 10:41:38 -3333.404948 0.0039 MDMin: 112 10:41:38 -3333.404946 0.0039 MDMin: 113 10:41:38 -3333.404947 0.0039 MDMin: 114 10:41:39 -3333.404945 0.0039 MDMin: 115 10:41:39 -3333.404946 0.0039 MDMin: 116 10:41:40 -3333.404944 0.0039 MDMin: 117 10:41:40 -3333.404945 0.0039 MDMin: 118 10:41:40 -3333.404943 0.0039 MDMin: 119 10:41:41 -3333.404944 0.0039 MDMin: 120 10:41:41 -3333.404942 0.0039 MDMin: 121 10:41:41 -3333.404943 0.0039 MDMin: 122 10:41:42 -3333.404941 0.0039 MDMin: 123 10:41:42 -3333.404942 0.0039 MDMin: 124 10:41:42 -3333.404941 0.0039 MDMin: 125 10:41:43 -3333.404941 0.0039 MDMin: 126 10:41:43 -3333.404940 0.0039 MDMin: 127 10:41:43 -3333.404940 0.0039 MDMin: 128 10:41:43 -3333.404939 0.0039 MDMin: 129 10:41:44 -3333.404939 0.0039 MDMin: 130 10:41:44 -3333.404938 0.0038 MDMin: 131 10:41:44 -3333.404938 0.0039 MDMin: 132 10:41:45 -3333.404937 0.0038 MDMin: 133 10:41:45 -3333.404937 0.0038 MDMin: 134 10:41:45 -3333.404936 0.0038 MDMin: 135 10:41:46 -3333.404936 0.0038 MDMin: 136 10:41:46 -3333.404935 0.0038 MDMin: 137 10:41:46 -3333.404935 0.0038 MDMin: 138 10:41:47 -3333.404934 0.0038 MDMin: 139 10:41:47 -3333.404934 0.0038 MDMin: 140 10:41:47 -3333.404933 0.0038 MDMin: 141 10:41:47 -3333.404933 0.0038 MDMin: 142 10:41:48 -3333.404932 0.0038 MDMin: 143 10:41:48 -3333.404932 0.0038 MDMin: 144 10:41:48 -3333.404931 0.0038 MDMin: 145 10:41:49 -3333.404931 0.0038 MDMin: 146 10:41:49 -3333.404930 0.0038 MDMin: 147 10:41:49 -3333.404930 0.0038 MDMin: 148 10:41:50 -3333.404928 0.0038 MDMin: 149 10:41:50 -3333.404929 0.0038 MDMin: 150 10:41:50 -3333.404927 0.0038 MDMin: 151 10:41:50 -3333.404927 0.0038 MDMin: 152 10:41:51 -3333.404926 0.0038 MDMin: 153 10:41:51 -3333.404926 0.0038 MDMin: 154 10:41:51 -3333.404925 0.0038 MDMin: 155 10:41:52 -3333.404925 0.0038 MDMin: 156 10:41:52 -3333.404924 0.0038 MDMin: 157 10:41:52 -3333.404924 0.0038 MDMin: 158 10:41:53 -3333.404923 0.0038 MDMin: 159 10:41:53 -3333.404923 0.0038 MDMin: 160 10:41:53 -3333.404922 0.0038 MDMin: 161 10:41:53 -3333.404921 0.0038 MDMin: 162 10:41:54 -3333.404921 0.0038 MDMin: 163 10:41:54 -3333.404920 0.0038 MDMin: 164 10:41:54 -3333.404920 0.0038 MDMin: 165 10:41:55 -3333.404919 0.0038 MDMin: 166 10:41:55 -3333.404918 0.0038 MDMin: 167 10:41:55 -3333.404918 0.0038 MDMin: 168 10:41:56 -3333.404917 0.0038 MDMin: 169 10:41:56 -3333.404917 0.0038 MDMin: 170 10:41:56 -3333.404916 0.0038 MDMin: 171 10:41:57 -3333.404915 0.0038 MDMin: 172 10:41:57 -3333.404915 0.0038 MDMin: 173 10:41:57 -3333.404914 0.0038 MDMin: 174 10:41:58 -3333.404914 0.0038 MDMin: 175 10:41:58 -3333.404913 0.0038 MDMin: 176 10:41:58 -3333.404913 0.0038 MDMin: 177 10:41:58 -3333.404912 0.0038 MDMin: 178 10:41:59 -3333.404911 0.0038 MDMin: 179 10:41:59 -3333.404910 0.0038 MDMin: 180 10:41:59 -3333.404910 0.0038 MDMin: 181 10:42:00 -3333.404909 0.0038 MDMin: 182 10:42:00 -3333.404909 0.0038 MDMin: 183 10:42:00 -3333.404908 0.0038 MDMin: 184 10:42:00 -3333.404908 0.0038 MDMin: 185 10:42:01 -3333.404906 0.0038 MDMin: 186 10:42:01 -3333.404907 0.0038 MDMin: 187 10:42:01 -3333.404905 0.0038 MDMin: 188 10:42:02 -3333.404905 0.0038 MDMin: 189 10:42:02 -3333.404904 0.0038 MDMin: 190 10:42:02 -3333.404904 0.0038 MDMin: 191 10:42:02 -3333.404902 0.0038 MDMin: 192 10:42:03 -3333.404903 0.0038 MDMin: 193 10:42:03 -3333.404901 0.0038 MDMin: 194 10:42:03 -3333.404902 0.0038 MDMin: 195 10:42:04 -3333.404900 0.0038 MDMin: 196 10:42:04 -3333.404900 0.0038 MDMin: 197 10:42:04 -3333.404898 0.0038 MDMin: 198 10:42:04 -3333.404899 0.0038 MDMin: 199 10:42:05 -3333.404897 0.0038 MDMin: 200 10:42:05 -3333.404898 0.0038 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3333.398524 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6204477747828605 Migration Energy: 0.9568024550367227 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.9606598229368046, 1.6223184750986093] [6, 0.9580155067210399, 1.6210811737942095] [7, 0.9568024550367227, 1.6204477747828605] [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: [0.9606598229368046, 0.9580155067210399] Fitting Results: (array([0.9543832 , 0.78457734]), 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: [0.9580155067210399, 0.9568024550367227] Fitting Results: (array([0.95473931, 0.70765806]), 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: [0.9606598229368046, 0.9580155067210399, 0.9568024550367227] Fitting Results: (array([0.95454285, 0.76225044]), array([4.91866435e-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: [1.6223184750986093, 1.6210811737942095] Fitting Results: (array([1.61938158, 0.36711138]), 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: [1.6210811737942095, 1.6204477747828605] Fitting Results: (array([1.6193705 , 0.36950603]), 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: [1.6223184750986093, 1.6210811737942095, 1.6204477747828605] Fitting Results: (array([1.61937661, 0.36780646]), array([4.76719243e-12]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.954739312014577, 0.00019646553118823906] Vacancy Formation Energy: [1.6193704977241885, 6.116375139253449e-06] 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" 0.954739312014577 "source-unit" "eV" "source-std-uncert-value" 0.00019646553118823906 } "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" [ "hcp" ] } "host-a" { "source-value" 2.919966896703441 "source-unit" "angstrom" } "host-b" { "source-value" 2.919966896703441 "source-unit" "angstrom" } "host-c" { "source-value" 4.682392136702135 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } } { "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" 1.6193704977241885 "source-unit" "eV" "source-std-uncert-value" 6.116375139253449e-06 } "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" [ "hcp" ] } "host-a" { "source-value" 2.919966896703441 "source-unit" "angstrom" } "host-b" { "source-value" 2.919966896703441 "source-unit" "angstrom" } "host-c" { "source-value" 4.682392136702135 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" -9.740075254144436 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.919966896703441 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.919966896703441 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.682392136702135 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } ]