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 EAM_Dynamo_MendelevUnderwoodAckland_2016pot3_Ti__MO_819959112190_000 hcp [2.95069124058956, 4.6878818720236] 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 10:25:20 -1342.496161 1.1566 MDMin: 1 10:25:20 -1342.596354 0.8662 MDMin: 2 10:25:21 -1342.732901 0.2955 MDMin: 3 10:25:21 -1342.775460 0.1460 MDMin: 4 10:25:21 -1342.787318 0.1793 MDMin: 5 10:25:21 -1342.791489 0.0915 MDMin: 6 10:25:21 -1342.794137 0.0539 MDMin: 7 10:25:21 -1342.796485 0.0616 MDMin: 8 10:25:21 -1342.798068 0.0626 MDMin: 9 10:25:21 -1342.798802 0.0320 MDMin: 10 10:25:22 -1342.799194 0.0135 MDMin: 11 10:25:22 -1342.799667 0.0118 MDMin: 12 10:25:22 -1342.800185 0.0143 MDMin: 13 10:25:22 -1342.800636 0.0252 MDMin: 14 10:25:22 -1342.800829 0.0262 MDMin: 15 10:25:22 -1342.800899 0.0080 MDMin: 16 10:25:22 -1342.801036 0.0060 MDMin: 17 10:25:23 -1342.801207 0.0074 MDMin: 18 10:25:23 -1342.801388 0.0102 MDMin: 19 10:25:24 -1342.801529 0.0223 MDMin: 20 10:25:24 -1342.801574 0.0043 MDMin: 21 10:25:25 -1342.801631 0.0036 MDMin: 22 10:25:25 -1342.801706 0.0033 MDMin: 23 10:25:26 -1342.801791 0.0041 MDMin: 24 10:25:26 -1342.801870 0.0084 MDMin: 25 10:25:27 -1342.801907 0.0070 MDMin: 26 10:25:27 -1342.801921 0.0026 MDMin: 27 10:25:28 -1342.801948 0.0022 MDMin: 28 10:25:28 -1342.801982 0.0021 MDMin: 29 10:25:29 -1342.802021 0.0030 MDMin: 30 10:25:30 -1342.802057 0.0051 MDMin: 31 10:25:30 -1342.802073 0.0034 MDMin: 32 10:25:30 -1342.802082 0.0017 MDMin: 33 10:25:31 -1342.802097 0.0016 MDMin: 34 10:25:32 -1342.802116 0.0015 MDMin: 35 10:25:33 -1342.802139 0.0014 MDMin: 36 10:25:33 -1342.802163 0.0015 MDMin: 37 10:25:34 -1342.802180 0.0030 MDMin: 38 10:25:35 -1342.802182 0.0015 MDMin: 39 10:25:35 -1342.802188 0.0013 MDMin: 40 10:25:36 -1342.802193 0.0013 MDMin: 41 10:25:36 -1342.802199 0.0013 MDMin: 42 10:25:37 -1342.802207 0.0013 MDMin: 43 10:25:38 -1342.802215 0.0013 MDMin: 44 10:25:38 -1342.802220 0.0013 MDMin: 45 10:25:39 -1342.802222 0.0013 MDMin: 46 10:25:40 -1342.802226 0.0014 MDMin: 47 10:25:41 -1342.802231 0.0014 MDMin: 48 10:25:42 -1342.802237 0.0014 MDMin: 49 10:25:43 -1342.802242 0.0015 MDMin: 50 10:25:43 -1342.802245 0.0015 MDMin: 51 10:25:45 -1342.802246 0.0015 MDMin: 52 10:25:46 -1342.802248 0.0015 MDMin: 53 10:25:47 -1342.802250 0.0016 MDMin: 54 10:25:48 -1342.802253 0.0016 MDMin: 55 10:25:49 -1342.802256 0.0016 MDMin: 56 10:25:50 -1342.802258 0.0016 MDMin: 57 10:25:51 -1342.802259 0.0017 MDMin: 58 10:25:53 -1342.802261 0.0017 MDMin: 59 10:25:54 -1342.802263 0.0017 MDMin: 60 10:25:55 -1342.802265 0.0017 MDMin: 61 10:25:56 -1342.802268 0.0018 MDMin: 62 10:25:57 -1342.802269 0.0018 MDMin: 63 10:25:58 -1342.802270 0.0018 MDMin: 64 10:26:00 -1342.802271 0.0018 MDMin: 65 10:26:01 -1342.802272 0.0018 MDMin: 66 10:26:02 -1342.802274 0.0019 MDMin: 67 10:26:03 -1342.802276 0.0019 MDMin: 68 10:26:04 -1342.802277 0.0019 MDMin: 69 10:26:06 -1342.802278 0.0019 MDMin: 70 10:26:07 -1342.802278 0.0020 MDMin: 71 10:26:08 -1342.802280 0.0020 MDMin: 72 10:26:10 -1342.802281 0.0020 MDMin: 73 10:26:11 -1342.802283 0.0021 MDMin: 74 10:26:13 -1342.802285 0.0022 MDMin: 75 10:26:14 -1342.802285 0.0022 MDMin: 76 10:26:15 -1342.802286 0.0022 MDMin: 77 10:26:16 -1342.802287 0.0023 MDMin: 78 10:26:17 -1342.802289 0.0023 MDMin: 79 10:26:18 -1342.802290 0.0024 MDMin: 80 10:26:19 -1342.802292 0.0025 MDMin: 81 10:26:20 -1342.802293 0.0026 MDMin: 82 10:26:21 -1342.802294 0.0026 MDMin: 83 10:26:22 -1342.802294 0.0027 MDMin: 84 10:26:23 -1342.802295 0.0027 MDMin: 85 10:26:24 -1342.802296 0.0028 MDMin: 86 10:26:25 -1342.802297 0.0029 MDMin: 87 10:26:26 -1342.802298 0.0029 MDMin: 88 10:26:27 -1342.802298 0.0030 MDMin: 89 10:26:28 -1342.802299 0.0031 MDMin: 90 10:26:28 -1342.802299 0.0031 MDMin: 91 10:26:29 -1342.802300 0.0032 MDMin: 92 10:26:30 -1342.802301 0.0033 MDMin: 93 10:26:30 -1342.802302 0.0034 MDMin: 94 10:26:31 -1342.802302 0.0035 MDMin: 95 10:26:32 -1342.802303 0.0036 MDMin: 96 10:26:33 -1342.802303 0.0037 MDMin: 97 10:26:34 -1342.802304 0.0038 MDMin: 98 10:26:35 -1342.802304 0.0039 MDMin: 99 10:26:37 -1342.802305 0.0040 MDMin: 100 10:26:37 -1342.802305 0.0041 MDMin: 101 10:26:38 -1342.802306 0.0042 MDMin: 102 10:26:39 -1342.802306 0.0043 MDMin: 103 10:26:40 -1342.802307 0.0045 MDMin: 104 10:26:41 -1342.802307 0.0046 MDMin: 105 10:26:41 -1342.802308 0.0047 MDMin: 106 10:26:42 -1342.802308 0.0048 MDMin: 107 10:26:43 -1342.802308 0.0050 MDMin: 108 10:26:43 -1342.802309 0.0051 MDMin: 109 10:26:44 -1342.802309 0.0053 MDMin: 110 10:26:44 -1342.802309 0.0054 MDMin: 111 10:26:45 -1342.802309 0.0055 MDMin: 112 10:26:46 -1342.802310 0.0057 MDMin: 113 10:26:46 -1342.802310 0.0058 MDMin: 114 10:26:47 -1342.802310 0.0060 MDMin: 115 10:26:48 -1342.802310 0.0062 MDMin: 116 10:26:49 -1342.802310 0.0064 MDMin: 117 10:26:49 -1342.802311 0.0065 MDMin: 118 10:26:50 -1342.802311 0.0067 MDMin: 119 10:26:51 -1342.802311 0.0069 MDMin: 120 10:26:52 -1342.802311 0.0071 MDMin: 121 10:26:52 -1342.802311 0.0073 MDMin: 122 10:26:52 -1342.802311 0.0074 MDMin: 123 10:26:52 -1342.802311 0.0076 MDMin: 124 10:26:53 -1342.802311 0.0078 MDMin: 125 10:26:54 -1342.802310 0.0080 MDMin: 126 10:26:55 -1342.802310 0.0083 MDMin: 127 10:26:56 -1342.802310 0.0085 MDMin: 128 10:26:57 -1342.802310 0.0087 MDMin: 129 10:26:57 -1342.802310 0.0089 MDMin: 130 10:26:58 -1342.802309 0.0091 MDMin: 131 10:26:59 -1342.802309 0.0093 MDMin: 132 10:27:00 -1342.802309 0.0096 MDMin: 133 10:27:01 -1342.802308 0.0098 MDMin: 134 10:27:01 -1342.802308 0.0100 MDMin: 135 10:27:02 -1342.802308 0.0103 MDMin: 136 10:27:03 -1342.802307 0.0105 MDMin: 137 10:27:03 -1342.802307 0.0108 MDMin: 138 10:27:04 -1342.802306 0.0110 MDMin: 139 10:27:04 -1342.802306 0.0113 MDMin: 140 10:27:04 -1342.802305 0.0115 MDMin: 141 10:27:05 -1342.802305 0.0118 MDMin: 142 10:27:05 -1342.802304 0.0121 MDMin: 143 10:27:06 -1342.802303 0.0123 MDMin: 144 10:27:06 -1342.802296 0.0086 MDMin: 145 10:27:06 -1342.802295 0.0086 MDMin: 146 10:27:06 -1342.802291 0.0085 MDMin: 147 10:27:07 -1342.802284 0.0085 MDMin: 148 10:27:08 -1342.802274 0.0084 MDMin: 149 10:27:09 -1342.802262 0.0084 MDMin: 150 10:27:10 -1342.802247 0.0084 MDMin: 151 10:27:10 -1342.802231 0.0085 MDMin: 152 10:27:11 -1342.802220 0.0086 MDMin: 153 10:27:11 -1342.802218 0.0086 MDMin: 154 10:27:12 -1342.802214 0.0086 MDMin: 155 10:27:13 -1342.802209 0.0087 MDMin: 156 10:27:14 -1342.802204 0.0087 MDMin: 157 10:27:15 -1342.802197 0.0088 MDMin: 158 10:27:16 -1342.802190 0.0088 MDMin: 159 10:27:17 -1342.802186 0.0089 MDMin: 160 10:27:17 -1342.802182 0.0089 MDMin: 161 10:27:18 -1342.802179 0.0089 MDMin: 162 10:27:20 -1342.802174 0.0090 MDMin: 163 10:27:20 -1342.802168 0.0090 MDMin: 164 10:27:21 -1342.802163 0.0091 MDMin: 165 10:27:21 -1342.802160 0.0091 MDMin: 166 10:27:22 -1342.802158 0.0092 MDMin: 167 10:27:22 -1342.802154 0.0092 MDMin: 168 10:27:23 -1342.802150 0.0092 MDMin: 169 10:27:23 -1342.802146 0.0093 MDMin: 170 10:27:24 -1342.802142 0.0093 MDMin: 171 10:27:25 -1342.802140 0.0093 MDMin: 172 10:27:25 -1342.802138 0.0093 MDMin: 173 10:27:26 -1342.802135 0.0094 MDMin: 174 10:27:26 -1342.802132 0.0094 MDMin: 175 10:27:27 -1342.802129 0.0094 MDMin: 176 10:27:28 -1342.802126 0.0094 MDMin: 177 10:27:28 -1342.802125 0.0094 MDMin: 178 10:27:29 -1342.802123 0.0094 MDMin: 179 10:27:29 -1342.802121 0.0094 MDMin: 180 10:27:30 -1342.802118 0.0094 MDMin: 181 10:27:31 -1342.802116 0.0094 MDMin: 182 10:27:31 -1342.802114 0.0094 MDMin: 183 10:27:32 -1342.802113 0.0093 MDMin: 184 10:27:33 -1342.802112 0.0093 MDMin: 185 10:27:33 -1342.802110 0.0093 MDMin: 186 10:27:34 -1342.802108 0.0092 MDMin: 187 10:27:34 -1342.802106 0.0092 MDMin: 188 10:27:35 -1342.802105 0.0091 MDMin: 189 10:27:36 -1342.802104 0.0091 MDMin: 190 10:27:37 -1342.802103 0.0091 MDMin: 191 10:27:37 -1342.802102 0.0091 MDMin: 192 10:27:38 -1342.802101 0.0093 MDMin: 193 10:27:38 -1342.802099 0.0096 MDMin: 194 10:27:39 -1342.802099 0.0098 MDMin: 195 10:27:40 -1342.802098 0.0099 MDMin: 196 10:27:40 -1342.802098 0.0101 MDMin: 197 10:27:41 -1342.802097 0.0104 MDMin: 198 10:27:42 -1342.802096 0.0107 MDMin: 199 10:27:43 -1342.802095 0.0109 MDMin: 200 10:27:43 -1342.802095 0.0111 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1342.801736 Iterations: 16 Function evaluations: 32 Formation Energy: 1.734459862130052 Migration Energy: 0.47590509943916004 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:27:46 -2325.599422 1.1525 MDMin: 1 10:27:46 -2325.698916 0.8627 MDMin: 2 10:27:47 -2325.834443 0.2945 MDMin: 3 10:27:48 -2325.877175 0.1457 MDMin: 4 10:27:48 -2325.888935 0.1831 MDMin: 5 10:27:49 -2325.892930 0.0788 MDMin: 6 10:27:49 -2325.895650 0.0464 MDMin: 7 10:27:50 -2325.898134 0.0551 MDMin: 8 10:27:51 -2325.899792 0.0659 MDMin: 9 10:27:51 -2325.900440 0.0238 MDMin: 10 10:27:52 -2325.900841 0.0127 MDMin: 11 10:27:52 -2325.901331 0.0116 MDMin: 12 10:27:53 -2325.901863 0.0152 MDMin: 13 10:27:53 -2325.902311 0.0251 MDMin: 14 10:27:53 -2325.902490 0.0202 MDMin: 15 10:27:54 -2325.902589 0.0066 MDMin: 16 10:27:55 -2325.902747 0.0060 MDMin: 17 10:27:55 -2325.902947 0.0053 MDMin: 18 10:27:56 -2325.903167 0.0044 MDMin: 19 10:27:56 -2325.903385 0.0063 MDMin: 20 10:27:57 -2325.903543 0.0185 MDMin: 21 10:27:58 -2325.903561 0.0061 MDMin: 22 10:27:59 -2325.903609 0.0064 MDMin: 23 10:27:59 -2325.903645 0.0030 MDMin: 24 10:28:00 -2325.903687 0.0035 MDMin: 25 10:28:00 -2325.903735 0.0032 MDMin: 26 10:28:00 -2325.903782 0.0064 MDMin: 27 10:28:01 -2325.903815 0.0055 MDMin: 28 10:28:01 -2325.903834 0.0028 MDMin: 29 10:28:02 -2325.903858 0.0020 MDMin: 30 10:28:03 -2325.903887 0.0025 MDMin: 31 10:28:03 -2325.903918 0.0037 MDMin: 32 10:28:04 -2325.903945 0.0057 MDMin: 33 10:28:04 -2325.903957 0.0027 MDMin: 34 10:28:05 -2325.903970 0.0015 MDMin: 35 10:28:05 -2325.903986 0.0016 MDMin: 36 10:28:06 -2325.904004 0.0020 MDMin: 37 10:28:06 -2325.904023 0.0034 MDMin: 38 10:28:06 -2325.904034 0.0028 MDMin: 39 10:28:07 -2325.904041 0.0014 MDMin: 40 10:28:07 -2325.904050 0.0014 MDMin: 41 10:28:08 -2325.904062 0.0014 MDMin: 42 10:28:09 -2325.904076 0.0013 MDMin: 43 10:28:09 -2325.904090 0.0022 MDMin: 44 10:28:09 -2325.904098 0.0021 MDMin: 45 10:28:10 -2325.904100 0.0013 MDMin: 46 10:28:10 -2325.904105 0.0013 MDMin: 47 10:28:11 -2325.904112 0.0014 MDMin: 48 10:28:12 -2325.904120 0.0014 MDMin: 49 10:28:12 -2325.904128 0.0015 MDMin: 50 10:28:13 -2325.904132 0.0015 MDMin: 51 10:28:13 -2325.904135 0.0015 MDMin: 52 10:28:13 -2325.904139 0.0015 MDMin: 53 10:28:14 -2325.904144 0.0015 MDMin: 54 10:28:14 -2325.904151 0.0016 MDMin: 55 10:28:15 -2325.904157 0.0016 MDMin: 56 10:28:15 -2325.904160 0.0016 MDMin: 57 10:28:15 -2325.904161 0.0016 MDMin: 58 10:28:15 -2325.904164 0.0016 MDMin: 59 10:28:15 -2325.904167 0.0017 MDMin: 60 10:28:15 -2325.904172 0.0017 MDMin: 61 10:28:15 -2325.904177 0.0017 MDMin: 62 10:28:16 -2325.904183 0.0018 MDMin: 63 10:28:16 -2325.904184 0.0018 MDMin: 64 10:28:17 -2325.904185 0.0018 MDMin: 65 10:28:17 -2325.904186 0.0018 MDMin: 66 10:28:17 -2325.904188 0.0018 MDMin: 67 10:28:17 -2325.904191 0.0019 MDMin: 68 10:28:17 -2325.904194 0.0019 MDMin: 69 10:28:18 -2325.904196 0.0019 MDMin: 70 10:28:18 -2325.904197 0.0019 MDMin: 71 10:28:18 -2325.904198 0.0020 MDMin: 72 10:28:18 -2325.904200 0.0020 MDMin: 73 10:28:18 -2325.904203 0.0020 MDMin: 74 10:28:19 -2325.904205 0.0021 MDMin: 75 10:28:19 -2325.904207 0.0021 MDMin: 76 10:28:19 -2325.904207 0.0021 MDMin: 77 10:28:20 -2325.904208 0.0021 MDMin: 78 10:28:20 -2325.904210 0.0022 MDMin: 79 10:28:20 -2325.904212 0.0022 MDMin: 80 10:28:20 -2325.904214 0.0022 MDMin: 81 10:28:21 -2325.904215 0.0023 MDMin: 82 10:28:21 -2325.904215 0.0023 MDMin: 83 10:28:21 -2325.904216 0.0023 MDMin: 84 10:28:22 -2325.904218 0.0024 MDMin: 85 10:28:22 -2325.904219 0.0024 MDMin: 86 10:28:22 -2325.904221 0.0025 MDMin: 87 10:28:22 -2325.904222 0.0026 MDMin: 88 10:28:22 -2325.904223 0.0026 MDMin: 89 10:28:22 -2325.904224 0.0026 MDMin: 90 10:28:22 -2325.904225 0.0027 MDMin: 91 10:28:22 -2325.904226 0.0027 MDMin: 92 10:28:23 -2325.904228 0.0028 MDMin: 93 10:28:23 -2325.904229 0.0029 MDMin: 94 10:28:23 -2325.904229 0.0029 MDMin: 95 10:28:23 -2325.904230 0.0030 MDMin: 96 10:28:23 -2325.904231 0.0031 MDMin: 97 10:28:24 -2325.904232 0.0032 MDMin: 98 10:28:24 -2325.904233 0.0033 MDMin: 99 10:28:24 -2325.904235 0.0035 MDMin: 100 10:28:25 -2325.904236 0.0036 MDMin: 101 10:28:25 -2325.904237 0.0037 MDMin: 102 10:28:25 -2325.904237 0.0037 MDMin: 103 10:28:25 -2325.904238 0.0038 MDMin: 104 10:28:25 -2325.904238 0.0039 MDMin: 105 10:28:26 -2325.904239 0.0040 MDMin: 106 10:28:26 -2325.904240 0.0042 MDMin: 107 10:28:26 -2325.904241 0.0044 MDMin: 108 10:28:26 -2325.904242 0.0045 MDMin: 109 10:28:27 -2325.904242 0.0046 MDMin: 110 10:28:27 -2325.904242 0.0047 MDMin: 111 10:28:27 -2325.904243 0.0048 MDMin: 112 10:28:27 -2325.904243 0.0050 MDMin: 113 10:28:27 -2325.904244 0.0053 MDMin: 114 10:28:27 -2325.904245 0.0055 MDMin: 115 10:28:28 -2325.904245 0.0057 MDMin: 116 10:28:28 -2325.904245 0.0058 MDMin: 117 10:28:28 -2325.904246 0.0060 MDMin: 118 10:28:28 -2325.904246 0.0061 MDMin: 119 10:28:28 -2325.904246 0.0064 MDMin: 120 10:28:28 -2325.904247 0.0067 MDMin: 121 10:28:29 -2325.904247 0.0069 MDMin: 122 10:28:29 -2325.904247 0.0071 MDMin: 123 10:28:29 -2325.904247 0.0072 MDMin: 124 10:28:30 -2325.904247 0.0074 MDMin: 125 10:28:30 -2325.904247 0.0076 MDMin: 126 10:28:30 -2325.904247 0.0079 MDMin: 127 10:28:31 -2325.904247 0.0082 MDMin: 128 10:28:31 -2325.904247 0.0084 MDMin: 129 10:28:31 -2325.904247 0.0086 MDMin: 130 10:28:31 -2325.904247 0.0088 MDMin: 131 10:28:31 -2325.904247 0.0091 MDMin: 132 10:28:31 -2325.904247 0.0094 MDMin: 133 10:28:32 -2325.904247 0.0097 MDMin: 134 10:28:32 -2325.904247 0.0100 MDMin: 135 10:28:32 -2325.904247 0.0102 MDMin: 136 10:28:32 -2325.904246 0.0104 MDMin: 137 10:28:33 -2325.904243 0.0068 MDMin: 138 10:28:33 -2325.904241 0.0068 MDMin: 139 10:28:33 -2325.904238 0.0067 MDMin: 140 10:28:34 -2325.904232 0.0066 MDMin: 141 10:28:34 -2325.904224 0.0065 MDMin: 142 10:28:34 -2325.904213 0.0065 MDMin: 143 10:28:34 -2325.904201 0.0065 MDMin: 144 10:28:35 -2325.904187 0.0065 MDMin: 145 10:28:35 -2325.904176 0.0066 MDMin: 146 10:28:35 -2325.904175 0.0066 MDMin: 147 10:28:36 -2325.904170 0.0066 MDMin: 148 10:28:36 -2325.904166 0.0067 MDMin: 149 10:28:36 -2325.904161 0.0068 MDMin: 150 10:28:36 -2325.904156 0.0068 MDMin: 151 10:28:37 -2325.904152 0.0069 MDMin: 152 10:28:37 -2325.904148 0.0069 MDMin: 153 10:28:37 -2325.904145 0.0070 MDMin: 154 10:28:37 -2325.904141 0.0070 MDMin: 155 10:28:37 -2325.904137 0.0071 MDMin: 156 10:28:37 -2325.904133 0.0072 MDMin: 157 10:28:38 -2325.904130 0.0073 MDMin: 158 10:28:38 -2325.904127 0.0073 MDMin: 159 10:28:38 -2325.904124 0.0074 MDMin: 160 10:28:38 -2325.904121 0.0075 MDMin: 161 10:28:38 -2325.904118 0.0075 MDMin: 162 10:28:38 -2325.904115 0.0076 MDMin: 163 10:28:39 -2325.904113 0.0077 MDMin: 164 10:28:39 -2325.904110 0.0077 MDMin: 165 10:28:39 -2325.904108 0.0078 MDMin: 166 10:28:40 -2325.904105 0.0079 MDMin: 167 10:28:40 -2325.904103 0.0080 MDMin: 168 10:28:40 -2325.904101 0.0080 MDMin: 169 10:28:40 -2325.904099 0.0081 MDMin: 170 10:28:40 -2325.904097 0.0082 MDMin: 171 10:28:40 -2325.904095 0.0082 MDMin: 172 10:28:41 -2325.904093 0.0083 MDMin: 173 10:28:41 -2325.904091 0.0084 MDMin: 174 10:28:41 -2325.904089 0.0084 MDMin: 175 10:28:41 -2325.904088 0.0085 MDMin: 176 10:28:42 -2325.904086 0.0085 MDMin: 177 10:28:42 -2325.904084 0.0086 MDMin: 178 10:28:42 -2325.904083 0.0086 MDMin: 179 10:28:43 -2325.904081 0.0087 MDMin: 180 10:28:43 -2325.904080 0.0087 MDMin: 181 10:28:43 -2325.904079 0.0088 MDMin: 182 10:28:44 -2325.904078 0.0088 MDMin: 183 10:28:44 -2325.904076 0.0088 MDMin: 184 10:28:44 -2325.904075 0.0089 MDMin: 185 10:28:45 -2325.904074 0.0089 MDMin: 186 10:28:45 -2325.904073 0.0090 MDMin: 187 10:28:45 -2325.904072 0.0093 MDMin: 188 10:28:46 -2325.904071 0.0095 MDMin: 189 10:28:46 -2325.904070 0.0098 MDMin: 190 10:28:46 -2325.904070 0.0100 MDMin: 191 10:28:47 -2325.904069 0.0103 MDMin: 192 10:28:47 -2325.904068 0.0105 MDMin: 193 10:28:47 -2325.904068 0.0107 MDMin: 194 10:28:47 -2325.904067 0.0110 MDMin: 195 10:28:47 -2325.904066 0.0113 MDMin: 196 10:28:48 -2325.904066 0.0115 MDMin: 197 10:28:48 -2325.904065 0.0118 MDMin: 198 10:28:48 -2325.904065 0.0120 MDMin: 199 10:28:48 -2325.904065 0.0123 MDMin: 200 10:28:49 -2325.904064 0.0126 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2325.903829 Iterations: 16 Function evaluations: 32 Formation Energy: 1.7332324117001008 Migration Energy: 0.4762547334635201 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:28:50 -3697.620515 1.1514 MDMin: 1 10:28:51 -3697.719814 0.8617 MDMin: 2 10:28:51 -3697.854991 0.2941 MDMin: 3 10:28:51 -3697.897695 0.1457 MDMin: 4 10:28:51 -3697.909415 0.1829 MDMin: 5 10:28:52 -3697.913364 0.0773 MDMin: 6 10:28:52 -3697.916068 0.0454 MDMin: 7 10:28:52 -3697.918533 0.0540 MDMin: 8 10:28:53 -3697.920174 0.0666 MDMin: 9 10:28:53 -3697.920797 0.0229 MDMin: 10 10:28:53 -3697.921204 0.0128 MDMin: 11 10:28:53 -3697.921700 0.0116 MDMin: 12 10:28:53 -3697.922234 0.0162 MDMin: 13 10:28:54 -3697.922680 0.0269 MDMin: 14 10:28:54 -3697.922857 0.0188 MDMin: 15 10:28:54 -3697.922974 0.0065 MDMin: 16 10:28:55 -3697.923147 0.0059 MDMin: 17 10:28:55 -3697.923362 0.0052 MDMin: 18 10:28:55 -3697.923594 0.0067 MDMin: 19 10:28:56 -3697.923795 0.0164 MDMin: 20 10:28:56 -3697.923861 0.0078 MDMin: 21 10:28:56 -3697.923895 0.0034 MDMin: 22 10:28:57 -3697.923957 0.0032 MDMin: 23 10:28:57 -3697.924038 0.0029 MDMin: 24 10:28:57 -3697.924132 0.0029 MDMin: 25 10:28:57 -3697.924227 0.0060 MDMin: 26 10:28:57 -3697.924287 0.0113 MDMin: 27 10:28:57 -3697.924296 0.0059 MDMin: 28 10:28:58 -3697.924320 0.0030 MDMin: 29 10:28:58 -3697.924345 0.0021 MDMin: 30 10:28:58 -3697.924376 0.0023 MDMin: 31 10:28:59 -3697.924411 0.0027 MDMin: 32 10:28:59 -3697.924441 0.0043 MDMin: 33 10:28:59 -3697.924458 0.0024 MDMin: 34 10:28:59 -3697.924472 0.0016 MDMin: 35 10:28:59 -3697.924490 0.0016 MDMin: 36 10:29:00 -3697.924512 0.0017 MDMin: 37 10:29:00 -3697.924535 0.0021 MDMin: 38 10:29:00 -3697.924552 0.0032 MDMin: 39 10:29:00 -3697.924560 0.0015 MDMin: 40 10:29:01 -3697.924570 0.0015 MDMin: 41 10:29:01 -3697.924584 0.0014 MDMin: 42 10:29:01 -3697.924601 0.0014 MDMin: 43 10:29:01 -3697.924617 0.0019 MDMin: 44 10:29:01 -3697.924626 0.0019 MDMin: 45 10:29:02 -3697.924630 0.0014 MDMin: 46 10:29:02 -3697.924637 0.0014 MDMin: 47 10:29:02 -3697.924647 0.0014 MDMin: 48 10:29:02 -3697.924659 0.0014 MDMin: 49 10:29:02 -3697.924673 0.0015 MDMin: 50 10:29:02 -3697.924688 0.0015 MDMin: 51 10:29:03 -3697.924700 0.0041 MDMin: 52 10:29:03 -3697.924702 0.0019 MDMin: 53 10:29:03 -3697.924706 0.0016 MDMin: 54 10:29:03 -3697.924709 0.0016 MDMin: 55 10:29:03 -3697.924713 0.0016 MDMin: 56 10:29:04 -3697.924719 0.0016 MDMin: 57 10:29:04 -3697.924725 0.0017 MDMin: 58 10:29:04 -3697.924730 0.0017 MDMin: 59 10:29:04 -3697.924733 0.0017 MDMin: 60 10:29:04 -3697.924735 0.0017 MDMin: 61 10:29:05 -3697.924739 0.0017 MDMin: 62 10:29:05 -3697.924744 0.0018 MDMin: 63 10:29:05 -3697.924748 0.0018 MDMin: 64 10:29:06 -3697.924752 0.0018 MDMin: 65 10:29:06 -3697.924753 0.0018 MDMin: 66 10:29:06 -3697.924756 0.0018 MDMin: 67 10:29:06 -3697.924759 0.0019 MDMin: 68 10:29:06 -3697.924763 0.0019 MDMin: 69 10:29:07 -3697.924768 0.0019 MDMin: 70 10:29:07 -3697.924771 0.0020 MDMin: 71 10:29:07 -3697.924772 0.0020 MDMin: 72 10:29:07 -3697.924774 0.0020 MDMin: 73 10:29:07 -3697.924777 0.0020 MDMin: 74 10:29:07 -3697.924780 0.0020 MDMin: 75 10:29:07 -3697.924783 0.0021 MDMin: 76 10:29:08 -3697.924786 0.0021 MDMin: 77 10:29:08 -3697.924786 0.0021 MDMin: 78 10:29:08 -3697.924788 0.0021 MDMin: 79 10:29:08 -3697.924790 0.0022 MDMin: 80 10:29:08 -3697.924792 0.0022 MDMin: 81 10:29:08 -3697.924794 0.0022 MDMin: 82 10:29:09 -3697.924795 0.0023 MDMin: 83 10:29:09 -3697.924796 0.0023 MDMin: 84 10:29:09 -3697.924797 0.0023 MDMin: 85 10:29:09 -3697.924799 0.0023 MDMin: 86 10:29:09 -3697.924801 0.0024 MDMin: 87 10:29:09 -3697.924803 0.0024 MDMin: 88 10:29:09 -3697.924804 0.0025 MDMin: 89 10:29:10 -3697.924805 0.0025 MDMin: 90 10:29:10 -3697.924806 0.0025 MDMin: 91 10:29:10 -3697.924807 0.0026 MDMin: 92 10:29:10 -3697.924809 0.0026 MDMin: 93 10:29:10 -3697.924810 0.0027 MDMin: 94 10:29:11 -3697.924811 0.0027 MDMin: 95 10:29:11 -3697.924812 0.0027 MDMin: 96 10:29:11 -3697.924813 0.0028 MDMin: 97 10:29:11 -3697.924815 0.0029 MDMin: 98 10:29:11 -3697.924816 0.0029 MDMin: 99 10:29:11 -3697.924817 0.0030 MDMin: 100 10:29:12 -3697.924818 0.0030 MDMin: 101 10:29:12 -3697.924818 0.0031 MDMin: 102 10:29:12 -3697.924819 0.0031 MDMin: 103 10:29:12 -3697.924821 0.0032 MDMin: 104 10:29:12 -3697.924822 0.0033 MDMin: 105 10:29:12 -3697.924823 0.0034 MDMin: 106 10:29:12 -3697.924823 0.0034 MDMin: 107 10:29:13 -3697.924824 0.0035 MDMin: 108 10:29:13 -3697.924825 0.0036 MDMin: 109 10:29:13 -3697.924826 0.0037 MDMin: 110 10:29:13 -3697.924827 0.0038 MDMin: 111 10:29:13 -3697.924829 0.0040 MDMin: 112 10:29:13 -3697.924829 0.0041 MDMin: 113 10:29:14 -3697.924829 0.0041 MDMin: 114 10:29:14 -3697.924830 0.0042 MDMin: 115 10:29:14 -3697.924831 0.0043 MDMin: 116 10:29:15 -3697.924832 0.0045 MDMin: 117 10:29:15 -3697.924833 0.0047 MDMin: 118 10:29:15 -3697.924833 0.0048 MDMin: 119 10:29:15 -3697.924833 0.0049 MDMin: 120 10:29:15 -3697.924834 0.0050 MDMin: 121 10:29:16 -3697.924834 0.0051 MDMin: 122 10:29:16 -3697.924835 0.0053 MDMin: 123 10:29:16 -3697.924836 0.0055 MDMin: 124 10:29:16 -3697.924836 0.0057 MDMin: 125 10:29:17 -3697.924837 0.0058 MDMin: 126 10:29:17 -3697.924837 0.0059 MDMin: 127 10:29:17 -3697.924837 0.0061 MDMin: 128 10:29:17 -3697.924837 0.0063 MDMin: 129 10:29:18 -3697.924838 0.0065 MDMin: 130 10:29:18 -3697.924838 0.0068 MDMin: 131 10:29:18 -3697.924838 0.0069 MDMin: 132 10:29:18 -3697.924839 0.0071 MDMin: 133 10:29:19 -3697.924839 0.0072 MDMin: 134 10:29:19 -3697.924839 0.0074 MDMin: 135 10:29:19 -3697.924839 0.0077 MDMin: 136 10:29:19 -3697.924839 0.0080 MDMin: 137 10:29:19 -3697.924839 0.0082 MDMin: 138 10:29:20 -3697.924839 0.0084 MDMin: 139 10:29:20 -3697.924839 0.0086 MDMin: 140 10:29:20 -3697.924839 0.0088 MDMin: 141 10:29:20 -3697.924839 0.0091 MDMin: 142 10:29:21 -3697.924839 0.0095 MDMin: 143 10:29:21 -3697.924830 0.0057 MDMin: 144 10:29:21 -3697.924829 0.0056 MDMin: 145 10:29:21 -3697.924826 0.0056 MDMin: 146 10:29:21 -3697.924821 0.0055 MDMin: 147 10:29:21 -3697.924814 0.0054 MDMin: 148 10:29:21 -3697.924804 0.0053 MDMin: 149 10:29:22 -3697.924793 0.0051 MDMin: 150 10:29:22 -3697.924782 0.0051 MDMin: 151 10:29:22 -3697.924778 0.0051 MDMin: 152 10:29:22 -3697.924776 0.0051 MDMin: 153 10:29:22 -3697.924772 0.0051 MDMin: 154 10:29:22 -3697.924767 0.0052 MDMin: 155 10:29:23 -3697.924761 0.0052 MDMin: 156 10:29:23 -3697.924753 0.0053 MDMin: 157 10:29:23 -3697.924747 0.0054 MDMin: 158 10:29:23 -3697.924744 0.0055 MDMin: 159 10:29:23 -3697.924742 0.0055 MDMin: 160 10:29:23 -3697.924739 0.0055 MDMin: 161 10:29:24 -3697.924735 0.0056 MDMin: 162 10:29:24 -3697.924730 0.0057 MDMin: 163 10:29:24 -3697.924724 0.0059 MDMin: 164 10:29:24 -3697.924720 0.0060 MDMin: 165 10:29:24 -3697.924719 0.0060 MDMin: 166 10:29:24 -3697.924717 0.0061 MDMin: 167 10:29:24 -3697.924714 0.0062 MDMin: 168 10:29:25 -3697.924710 0.0063 MDMin: 169 10:29:25 -3697.924706 0.0065 MDMin: 170 10:29:25 -3697.924701 0.0067 MDMin: 171 10:29:25 -3697.924698 0.0069 MDMin: 172 10:29:25 -3697.924697 0.0069 MDMin: 173 10:29:25 -3697.924696 0.0070 MDMin: 174 10:29:25 -3697.924694 0.0071 MDMin: 175 10:29:26 -3697.924692 0.0072 MDMin: 176 10:29:26 -3697.924690 0.0073 MDMin: 177 10:29:26 -3697.924688 0.0074 MDMin: 178 10:29:26 -3697.924687 0.0075 MDMin: 179 10:29:26 -3697.924686 0.0076 MDMin: 180 10:29:27 -3697.924684 0.0077 MDMin: 181 10:29:27 -3697.924683 0.0078 MDMin: 182 10:29:27 -3697.924681 0.0079 MDMin: 183 10:29:27 -3697.924680 0.0080 MDMin: 184 10:29:28 -3697.924679 0.0081 MDMin: 185 10:29:28 -3697.924678 0.0081 MDMin: 186 10:29:28 -3697.924677 0.0082 MDMin: 187 10:29:28 -3697.924676 0.0084 MDMin: 188 10:29:28 -3697.924675 0.0087 MDMin: 189 10:29:28 -3697.924674 0.0089 MDMin: 190 10:29:29 -3697.924674 0.0091 MDMin: 191 10:29:29 -3697.924673 0.0094 MDMin: 192 10:29:29 -3697.924672 0.0097 MDMin: 193 10:29:29 -3697.924671 0.0100 MDMin: 194 10:29:29 -3697.924670 0.0103 MDMin: 195 10:29:29 -3697.924670 0.0105 MDMin: 196 10:29:30 -3697.924669 0.0108 MDMin: 197 10:29:30 -3697.924669 0.0111 MDMin: 198 10:29:30 -3697.924668 0.0114 MDMin: 199 10:29:30 -3697.924668 0.0117 MDMin: 200 10:29:30 -3697.924667 0.0120 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3697.924406 Iterations: 16 Function evaluations: 32 Formation Energy: 1.7327172921736747 Migration Energy: 0.47656929068216414 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.47590509943916004, 1.734459862130052] [6, 0.4762547334635201, 1.7332324117001008] [7, 0.47656929068216414, 1.7327172921736747] [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: [0.47590509943916004, 0.4762547334635201] Fitting Results: (array([ 0.476735 , -0.10373757]), 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: [0.4762547334635201, 0.47656929068216414] Fitting Results: (array([ 0.47710429, -0.18350327]), 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: [0.47590509943916004, 0.4762547334635201, 0.47656929068216414] Fitting Results: (array([ 0.47690055, -0.12689068]), array([5.28943303e-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: [1.734459862130052, 1.7332324117001008] Fitting Results: (array([1.73154635, 0.36418859]), 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: [1.7332324117001008, 1.7327172921736747] Fitting Results: (array([1.73184118, 0.30050532]), 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: [1.734459862130052, 1.7332324117001008, 1.7327172921736747] Fitting Results: (array([1.73167852, 0.34570363]), array([3.37153334e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.47710428563670837, 0.00020373579323318403] Vacancy Formation Energy: [1.7318411833728236, 0.0001626584024247979] 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" 0.47710428563670837 "source-unit" "eV" "source-std-uncert-value" 0.00020373579323318403 } "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" 2.95069124058956 "source-unit" "angstrom" } "host-b" { "source-value" 2.9506912405895593 "source-unit" "angstrom" } "host-c" { "source-value" 4.6878818720236 "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" 1.7318411833728236 "source-unit" "eV" "source-std-uncert-value" 0.0001626584024247979 } "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" 2.95069124058956 "source-unit" "angstrom" } "host-b" { "source-value" 2.9506912405895593 "source-unit" "angstrom" } "host-c" { "source-value" 4.6878818720236 "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" -10.803310051353263 "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" 2.95069124058956 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9506912405895593 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.6878818720236 "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" ] } } ]