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: W EAM_Dynamo_MasonNguyenManhBecquart_2017_W__MO_268730733493_000 bcc [3.165197603404522] 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 12:07:14 -2210.279097 1.6540 MDMin: 1 12:07:14 -2210.513368 0.8190 MDMin: 2 12:07:14 -2210.753005 0.4151 MDMin: 3 12:07:14 -2210.802379 0.3171 MDMin: 4 12:07:15 -2210.815585 0.1931 MDMin: 5 12:07:15 -2210.831268 0.1191 MDMin: 6 12:07:15 -2210.837922 0.2136 MDMin: 7 12:07:15 -2210.838682 0.0435 MDMin: 8 12:07:15 -2210.839346 0.0729 MDMin: 9 12:07:15 -2210.839498 0.0257 MDMin: 10 12:07:15 -2210.839642 0.0334 MDMin: 11 12:07:15 -2210.839740 0.0456 MDMin: 12 12:07:15 -2210.839788 0.0286 MDMin: 13 12:07:15 -2210.839822 0.0143 MDMin: 14 12:07:15 -2210.839865 0.0195 MDMin: 15 12:07:16 -2210.839896 0.0291 MDMin: 16 12:07:16 -2210.839910 0.0142 MDMin: 17 12:07:16 -2210.839921 0.0065 MDMin: 18 12:07:16 -2210.839939 0.0113 MDMin: 19 12:07:16 -2210.839954 0.0227 MDMin: 20 12:07:17 -2210.839959 0.0096 MDMin: 21 12:07:17 -2210.839963 0.0039 MDMin: 22 12:07:17 -2210.839973 0.0031 MDMin: 23 12:07:17 -2210.839987 0.0077 MDMin: 24 12:07:17 -2210.839994 0.0219 MDMin: 25 12:07:17 -2210.839996 0.0017 MDMin: 26 12:07:17 -2210.839999 0.0015 MDMin: 27 12:07:17 -2210.840005 0.0018 MDMin: 28 12:07:17 -2210.840012 0.0067 MDMin: 29 12:07:17 -2210.840014 0.0010 MDMin: 30 12:07:18 -2210.840015 0.0008 Optimization terminated successfully. Current function value: 2210.833795 Iterations: 15 Function evaluations: 30 Formation Energy: 3.7354846277612523 Migration Energy: 1.5312408950076133 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:07:19 -3830.081170 1.6564 MDMin: 1 12:07:20 -3830.316271 0.8215 MDMin: 2 12:07:21 -3830.557016 0.4161 MDMin: 3 12:07:21 -3830.606087 0.3206 MDMin: 4 12:07:22 -3830.619021 0.1945 MDMin: 5 12:07:22 -3830.635068 0.1204 MDMin: 6 12:07:23 -3830.641885 0.2233 MDMin: 7 12:07:23 -3830.642949 0.0464 MDMin: 8 12:07:24 -3830.643880 0.0697 MDMin: 9 12:07:25 -3830.644124 0.0314 MDMin: 10 12:07:25 -3830.644309 0.0303 MDMin: 11 12:07:26 -3830.644465 0.0390 MDMin: 12 12:07:27 -3830.644557 0.0326 MDMin: 13 12:07:27 -3830.644618 0.0163 MDMin: 14 12:07:28 -3830.644686 0.0171 MDMin: 15 12:07:28 -3830.644747 0.0231 MDMin: 16 12:07:29 -3830.644781 0.0168 MDMin: 17 12:07:29 -3830.644805 0.0077 MDMin: 18 12:07:29 -3830.644841 0.0101 MDMin: 19 12:07:30 -3830.644873 0.0176 MDMin: 20 12:07:30 -3830.644888 0.0105 MDMin: 21 12:07:31 -3830.644899 0.0039 MDMin: 22 12:07:31 -3830.644921 0.0047 MDMin: 23 12:07:32 -3830.644946 0.0130 MDMin: 24 12:07:32 -3830.644955 0.0098 MDMin: 25 12:07:33 -3830.644960 0.0024 MDMin: 26 12:07:34 -3830.644973 0.0021 MDMin: 27 12:07:34 -3830.644991 0.0050 MDMin: 28 12:07:35 -3830.644999 0.0086 MDMin: 29 12:07:35 -3830.645002 0.0014 MDMin: 30 12:07:36 -3830.645008 0.0113 MDMin: 31 12:07:37 -3830.645037 0.0066 MDMin: 32 12:07:37 -3830.645052 0.0074 MDMin: 33 12:07:38 -3830.645059 0.0062 MDMin: 34 12:07:38 -3830.645065 0.0063 MDMin: 35 12:07:39 -3830.645072 0.0067 MDMin: 36 12:07:39 -3830.645080 0.0064 MDMin: 37 12:07:40 -3830.645086 0.0061 MDMin: 38 12:07:40 -3830.645090 0.0063 MDMin: 39 12:07:41 -3830.645096 0.0062 MDMin: 40 12:07:41 -3830.645100 0.0063 MDMin: 41 12:07:42 -3830.645107 0.0061 MDMin: 42 12:07:43 -3830.645110 0.0062 MDMin: 43 12:07:43 -3830.645116 0.0061 MDMin: 44 12:07:44 -3830.645119 0.0062 MDMin: 45 12:07:44 -3830.645124 0.0048 MDMin: 46 12:07:45 -3830.645125 0.0084 MDMin: 47 12:07:45 -3830.645132 0.0070 MDMin: 48 12:07:45 -3830.645144 0.0041 MDMin: 49 12:07:46 -3830.645141 0.0096 MDMin: 50 12:07:47 -3830.645148 0.0083 MDMin: 51 12:07:47 -3830.645162 0.0050 MDMin: 52 12:07:48 -3830.645168 0.0093 MDMin: 53 12:07:48 -3830.645175 0.0080 MDMin: 54 12:07:49 -3830.645187 0.0061 MDMin: 55 12:07:49 -3830.645189 0.0056 MDMin: 56 12:07:50 -3830.645190 0.0060 MDMin: 57 12:07:51 -3830.645193 0.0057 MDMin: 58 12:07:51 -3830.645194 0.0058 MDMin: 59 12:07:52 -3830.645196 0.0059 MDMin: 60 12:07:52 -3830.645198 0.0056 MDMin: 61 12:07:53 -3830.645200 0.0060 MDMin: 62 12:07:54 -3830.645202 0.0056 MDMin: 63 12:07:54 -3830.645203 0.0059 MDMin: 64 12:07:55 -3830.645205 0.0058 MDMin: 65 12:07:55 -3830.645206 0.0058 MDMin: 66 12:07:56 -3830.645208 0.0058 MDMin: 67 12:07:57 -3830.645210 0.0057 MDMin: 68 12:07:57 -3830.645211 0.0058 MDMin: 69 12:07:58 -3830.645213 0.0058 MDMin: 70 12:07:59 -3830.645214 0.0057 MDMin: 71 12:08:00 -3830.645216 0.0058 MDMin: 72 12:08:00 -3830.645217 0.0057 MDMin: 73 12:08:01 -3830.645219 0.0058 MDMin: 74 12:08:01 -3830.645220 0.0057 MDMin: 75 12:08:02 -3830.645222 0.0058 MDMin: 76 12:08:03 -3830.645223 0.0058 MDMin: 77 12:08:03 -3830.645225 0.0057 MDMin: 78 12:08:04 -3830.645226 0.0058 MDMin: 79 12:08:05 -3830.645228 0.0057 MDMin: 80 12:08:05 -3830.645228 0.0058 MDMin: 81 12:08:06 -3830.645230 0.0058 MDMin: 82 12:08:07 -3830.645231 0.0057 MDMin: 83 12:08:07 -3830.645233 0.0058 MDMin: 84 12:08:08 -3830.645234 0.0057 MDMin: 85 12:08:09 -3830.645235 0.0058 MDMin: 86 12:08:09 -3830.645236 0.0058 MDMin: 87 12:08:10 -3830.645238 0.0058 MDMin: 88 12:08:11 -3830.645239 0.0058 MDMin: 89 12:08:12 -3830.645241 0.0057 MDMin: 90 12:08:12 -3830.645241 0.0058 MDMin: 91 12:08:13 -3830.645243 0.0058 MDMin: 92 12:08:13 -3830.645244 0.0058 MDMin: 93 12:08:14 -3830.645246 0.0058 MDMin: 94 12:08:14 -3830.645246 0.0057 MDMin: 95 12:08:14 -3830.645248 0.0058 MDMin: 96 12:08:15 -3830.645249 0.0057 MDMin: 97 12:08:16 -3830.645250 0.0058 MDMin: 98 12:08:16 -3830.645251 0.0058 MDMin: 99 12:08:17 -3830.645253 0.0057 MDMin: 100 12:08:17 -3830.645253 0.0058 MDMin: 101 12:08:18 -3830.645255 0.0057 MDMin: 102 12:08:19 -3830.645255 0.0058 MDMin: 103 12:08:19 -3830.645257 0.0058 MDMin: 104 12:08:20 -3830.645257 0.0058 MDMin: 105 12:08:20 -3830.645259 0.0058 MDMin: 106 12:08:21 -3830.645260 0.0057 MDMin: 107 12:08:21 -3830.645261 0.0058 MDMin: 108 12:08:22 -3830.645262 0.0057 MDMin: 109 12:08:22 -3830.645263 0.0058 MDMin: 110 12:08:23 -3830.645264 0.0058 MDMin: 111 12:08:24 -3830.645266 0.0057 MDMin: 112 12:08:24 -3830.645266 0.0058 MDMin: 113 12:08:24 -3830.645268 0.0057 MDMin: 114 12:08:25 -3830.645268 0.0058 MDMin: 115 12:08:25 -3830.645270 0.0057 MDMin: 116 12:08:26 -3830.645270 0.0057 MDMin: 117 12:08:27 -3830.645272 0.0058 MDMin: 118 12:08:27 -3830.645272 0.0057 MDMin: 119 12:08:28 -3830.645273 0.0058 MDMin: 120 12:08:28 -3830.645273 0.0057 MDMin: 121 12:08:29 -3830.645275 0.0057 MDMin: 122 12:08:30 -3830.645275 0.0058 MDMin: 123 12:08:31 -3830.645277 0.0050 MDMin: 124 12:08:31 -3830.645274 0.0078 MDMin: 125 12:08:32 -3830.645278 0.0067 MDMin: 126 12:08:33 -3830.645284 0.0069 MDMin: 127 12:08:33 -3830.645286 0.0049 MDMin: 128 12:08:34 -3830.645286 0.0065 MDMin: 129 12:08:35 -3830.645288 0.0054 MDMin: 130 12:08:36 -3830.645289 0.0060 MDMin: 131 12:08:37 -3830.645290 0.0056 MDMin: 132 12:08:37 -3830.645291 0.0058 MDMin: 133 12:08:38 -3830.645291 0.0057 MDMin: 134 12:08:38 -3830.645292 0.0058 MDMin: 135 12:08:39 -3830.645293 0.0057 MDMin: 136 12:08:40 -3830.645294 0.0057 MDMin: 137 12:08:41 -3830.645294 0.0057 MDMin: 138 12:08:41 -3830.645295 0.0057 MDMin: 139 12:08:42 -3830.645296 0.0057 MDMin: 140 12:08:43 -3830.645297 0.0057 MDMin: 141 12:08:44 -3830.645297 0.0057 MDMin: 142 12:08:44 -3830.645298 0.0057 MDMin: 143 12:08:45 -3830.645298 0.0057 MDMin: 144 12:08:46 -3830.645300 0.0057 MDMin: 145 12:08:47 -3830.645300 0.0057 MDMin: 146 12:08:48 -3830.645301 0.0057 MDMin: 147 12:08:48 -3830.645301 0.0057 MDMin: 148 12:08:49 -3830.645302 0.0057 MDMin: 149 12:08:49 -3830.645303 0.0057 MDMin: 150 12:08:50 -3830.645304 0.0057 MDMin: 151 12:08:51 -3830.645304 0.0057 MDMin: 152 12:08:51 -3830.645305 0.0057 MDMin: 153 12:08:52 -3830.645305 0.0057 MDMin: 154 12:08:53 -3830.645306 0.0057 MDMin: 155 12:08:54 -3830.645306 0.0057 MDMin: 156 12:08:54 -3830.645307 0.0057 MDMin: 157 12:08:55 -3830.645308 0.0057 MDMin: 158 12:08:56 -3830.645308 0.0057 MDMin: 159 12:08:57 -3830.645309 0.0057 MDMin: 160 12:08:57 -3830.645310 0.0057 MDMin: 161 12:08:58 -3830.645310 0.0057 MDMin: 162 12:08:59 -3830.645311 0.0057 MDMin: 163 12:08:59 -3830.645311 0.0057 MDMin: 164 12:09:00 -3830.645312 0.0057 MDMin: 165 12:09:00 -3830.645312 0.0057 MDMin: 166 12:09:01 -3830.645313 0.0057 MDMin: 167 12:09:01 -3830.645313 0.0057 MDMin: 168 12:09:02 -3830.645314 0.0057 MDMin: 169 12:09:02 -3830.645315 0.0057 MDMin: 170 12:09:03 -3830.645315 0.0057 MDMin: 171 12:09:04 -3830.645316 0.0057 MDMin: 172 12:09:04 -3830.645316 0.0057 MDMin: 173 12:09:05 -3830.645317 0.0057 MDMin: 174 12:09:05 -3830.645317 0.0057 MDMin: 175 12:09:06 -3830.645318 0.0057 MDMin: 176 12:09:06 -3830.645318 0.0057 MDMin: 177 12:09:07 -3830.645319 0.0057 MDMin: 178 12:09:08 -3830.645319 0.0057 MDMin: 179 12:09:08 -3830.645320 0.0057 MDMin: 180 12:09:09 -3830.645320 0.0057 MDMin: 181 12:09:09 -3830.645321 0.0057 MDMin: 182 12:09:10 -3830.645321 0.0057 MDMin: 183 12:09:11 -3830.645321 0.0057 MDMin: 184 12:09:11 -3830.645322 0.0057 MDMin: 185 12:09:12 -3830.645322 0.0057 MDMin: 186 12:09:12 -3830.645323 0.0057 MDMin: 187 12:09:13 -3830.645323 0.0057 MDMin: 188 12:09:14 -3830.645323 0.0057 MDMin: 189 12:09:15 -3830.645324 0.0057 MDMin: 190 12:09:15 -3830.645324 0.0057 MDMin: 191 12:09:16 -3830.645325 0.0057 MDMin: 192 12:09:16 -3830.645325 0.0057 MDMin: 193 12:09:17 -3830.645326 0.0057 MDMin: 194 12:09:18 -3830.645326 0.0057 MDMin: 195 12:09:18 -3830.645326 0.0057 MDMin: 196 12:09:19 -3830.645327 0.0057 MDMin: 197 12:09:19 -3830.645327 0.0057 MDMin: 198 12:09:20 -3830.645327 0.0057 MDMin: 199 12:09:21 -3830.645328 0.0057 MDMin: 200 12:09:21 -3830.645328 0.0057 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3830.639444 Iterations: 15 Function evaluations: 30 Formation Energy: 3.7334141383971655 Migration Energy: 1.5280421385450609 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:09:24 -6090.682776 1.6594 MDMin: 1 12:09:25 -6090.918387 0.8218 MDMin: 2 12:09:26 -6091.159457 0.4173 MDMin: 3 12:09:26 -6091.208506 0.3200 MDMin: 4 12:09:27 -6091.221360 0.1949 MDMin: 5 12:09:27 -6091.237344 0.1205 MDMin: 6 12:09:28 -6091.244172 0.2235 MDMin: 7 12:09:29 -6091.245249 0.0469 MDMin: 8 12:09:30 -6091.246251 0.0725 MDMin: 9 12:09:31 -6091.246524 0.0304 MDMin: 10 12:09:31 -6091.246746 0.0331 MDMin: 11 12:09:32 -6091.246929 0.0424 MDMin: 12 12:09:32 -6091.247038 0.0336 MDMin: 13 12:09:33 -6091.247116 0.0175 MDMin: 14 12:09:33 -6091.247207 0.0202 MDMin: 15 12:09:34 -6091.247287 0.0268 MDMin: 16 12:09:34 -6091.247334 0.0189 MDMin: 17 12:09:35 -6091.247369 0.0095 MDMin: 18 12:09:35 -6091.247421 0.0136 MDMin: 19 12:09:37 -6091.247467 0.0225 MDMin: 20 12:09:37 -6091.247491 0.0134 MDMin: 21 12:09:38 -6091.247509 0.0044 MDMin: 22 12:09:39 -6091.247543 0.0086 MDMin: 23 12:09:39 -6091.247578 0.0200 MDMin: 24 12:09:40 -6091.247592 0.0135 MDMin: 25 12:09:40 -6091.247601 0.0023 MDMin: 26 12:09:41 -6091.247624 0.0023 MDMin: 27 12:09:43 -6091.247650 0.0109 MDMin: 28 12:09:43 -6091.247693 0.0226 MDMin: 29 12:09:44 -6091.247701 0.0054 MDMin: 30 12:09:45 -6091.247708 0.0048 MDMin: 31 12:09:46 -6091.247722 0.0078 MDMin: 32 12:09:47 -6091.247750 0.0079 MDMin: 33 12:09:48 -6091.247767 0.0091 MDMin: 34 12:09:48 -6091.247773 0.0056 MDMin: 35 12:09:49 -6091.247779 0.0067 MDMin: 36 12:09:50 -6091.247792 0.0070 MDMin: 37 12:09:51 -6091.247803 0.0064 MDMin: 38 12:09:52 -6091.247809 0.0058 MDMin: 39 12:09:52 -6091.247814 0.0063 MDMin: 40 12:09:53 -6091.247821 0.0066 MDMin: 41 12:09:53 -6091.247829 0.0064 MDMin: 42 12:09:54 -6091.247835 0.0061 MDMin: 43 12:09:55 -6091.247840 0.0062 MDMin: 44 12:09:55 -6091.247844 0.0063 MDMin: 45 12:09:57 -6091.247851 0.0063 MDMin: 46 12:09:57 -6091.247855 0.0062 MDMin: 47 12:09:58 -6091.247861 0.0062 MDMin: 48 12:09:58 -6091.247865 0.0062 MDMin: 49 12:09:59 -6091.247870 0.0062 MDMin: 50 12:10:00 -6091.247873 0.0062 MDMin: 51 12:10:00 -6091.247879 0.0062 MDMin: 52 12:10:01 -6091.247882 0.0061 MDMin: 53 12:10:02 -6091.247887 0.0047 MDMin: 54 12:10:02 -6091.247886 0.0083 MDMin: 55 12:10:03 -6091.247894 0.0067 MDMin: 56 12:10:04 -6091.247903 0.0042 MDMin: 57 12:10:05 -6091.247901 0.0079 MDMin: 58 12:10:05 -6091.247906 0.0068 MDMin: 59 12:10:05 -6091.247914 0.0065 MDMin: 60 12:10:06 -6091.247916 0.0052 MDMin: 61 12:10:07 -6091.247917 0.0066 MDMin: 62 12:10:08 -6091.247921 0.0055 MDMin: 63 12:10:08 -6091.247923 0.0061 MDMin: 64 12:10:08 -6091.247925 0.0059 MDMin: 65 12:10:09 -6091.247927 0.0058 MDMin: 66 12:10:10 -6091.247929 0.0060 MDMin: 67 12:10:10 -6091.247931 0.0058 MDMin: 68 12:10:10 -6091.247933 0.0059 MDMin: 69 12:10:11 -6091.247935 0.0058 MDMin: 70 12:10:12 -6091.247936 0.0058 MDMin: 71 12:10:13 -6091.247939 0.0059 MDMin: 72 12:10:14 -6091.247940 0.0058 MDMin: 73 12:10:15 -6091.247942 0.0058 MDMin: 74 12:10:16 -6091.247943 0.0058 MDMin: 75 12:10:16 -6091.247945 0.0058 MDMin: 76 12:10:17 -6091.247946 0.0058 MDMin: 77 12:10:17 -6091.247948 0.0058 MDMin: 78 12:10:18 -6091.247949 0.0058 MDMin: 79 12:10:18 -6091.247951 0.0058 MDMin: 80 12:10:19 -6091.247952 0.0058 MDMin: 81 12:10:19 -6091.247954 0.0058 MDMin: 82 12:10:20 -6091.247955 0.0058 MDMin: 83 12:10:20 -6091.247957 0.0058 MDMin: 84 12:10:21 -6091.247958 0.0058 MDMin: 85 12:10:21 -6091.247960 0.0058 MDMin: 86 12:10:22 -6091.247960 0.0058 MDMin: 87 12:10:23 -6091.247962 0.0058 MDMin: 88 12:10:24 -6091.247963 0.0058 MDMin: 89 12:10:24 -6091.247965 0.0058 MDMin: 90 12:10:25 -6091.247965 0.0058 MDMin: 91 12:10:25 -6091.247967 0.0058 MDMin: 92 12:10:26 -6091.247967 0.0058 MDMin: 93 12:10:27 -6091.247970 0.0058 MDMin: 94 12:10:28 -6091.247970 0.0058 MDMin: 95 12:10:29 -6091.247972 0.0058 MDMin: 96 12:10:29 -6091.247972 0.0058 MDMin: 97 12:10:30 -6091.247974 0.0050 MDMin: 98 12:10:30 -6091.247971 0.0079 MDMin: 99 12:10:30 -6091.247975 0.0067 MDMin: 100 12:10:31 -6091.247982 0.0068 MDMin: 101 12:10:32 -6091.247984 0.0049 MDMin: 102 12:10:33 -6091.247984 0.0064 MDMin: 103 12:10:34 -6091.247986 0.0054 MDMin: 104 12:10:35 -6091.247987 0.0059 MDMin: 105 12:10:35 -6091.247988 0.0056 MDMin: 106 12:10:36 -6091.247989 0.0058 MDMin: 107 12:10:37 -6091.247990 0.0057 MDMin: 108 12:10:37 -6091.247991 0.0057 MDMin: 109 12:10:38 -6091.247991 0.0058 MDMin: 110 12:10:39 -6091.247993 0.0057 MDMin: 111 12:10:40 -6091.247993 0.0058 MDMin: 112 12:10:41 -6091.247995 0.0057 MDMin: 113 12:10:42 -6091.247995 0.0057 MDMin: 114 12:10:43 -6091.247996 0.0057 MDMin: 115 12:10:43 -6091.247997 0.0057 MDMin: 116 12:10:44 -6091.247998 0.0058 MDMin: 117 12:10:45 -6091.247998 0.0057 MDMin: 118 12:10:45 -6091.248000 0.0057 MDMin: 119 12:10:46 -6091.248000 0.0057 MDMin: 120 12:10:47 -6091.248001 0.0057 MDMin: 121 12:10:47 -6091.248001 0.0057 MDMin: 122 12:10:48 -6091.248003 0.0057 MDMin: 123 12:10:49 -6091.248003 0.0057 MDMin: 124 12:10:50 -6091.248004 0.0057 MDMin: 125 12:10:50 -6091.248004 0.0057 MDMin: 126 12:10:51 -6091.248006 0.0057 MDMin: 127 12:10:52 -6091.248006 0.0057 MDMin: 128 12:10:53 -6091.248007 0.0057 MDMin: 129 12:10:53 -6091.248007 0.0057 MDMin: 130 12:10:54 -6091.248008 0.0057 MDMin: 131 12:10:55 -6091.248009 0.0057 MDMin: 132 12:10:56 -6091.248010 0.0057 MDMin: 133 12:10:56 -6091.248010 0.0057 MDMin: 134 12:10:57 -6091.248011 0.0057 MDMin: 135 12:10:57 -6091.248011 0.0057 MDMin: 136 12:10:58 -6091.248012 0.0057 MDMin: 137 12:10:59 -6091.248013 0.0057 MDMin: 138 12:11:00 -6091.248014 0.0057 MDMin: 139 12:11:01 -6091.248014 0.0057 MDMin: 140 12:11:01 -6091.248015 0.0057 MDMin: 141 12:11:02 -6091.248015 0.0057 MDMin: 142 12:11:02 -6091.248016 0.0057 MDMin: 143 12:11:04 -6091.248017 0.0057 MDMin: 144 12:11:05 -6091.248017 0.0057 MDMin: 145 12:11:06 -6091.248018 0.0057 MDMin: 146 12:11:07 -6091.248018 0.0057 MDMin: 147 12:11:08 -6091.248019 0.0057 MDMin: 148 12:11:09 -6091.248020 0.0057 MDMin: 149 12:11:10 -6091.248020 0.0057 MDMin: 150 12:11:11 -6091.248021 0.0057 MDMin: 151 12:11:11 -6091.248021 0.0057 MDMin: 152 12:11:12 -6091.248022 0.0057 MDMin: 153 12:11:13 -6091.248022 0.0057 MDMin: 154 12:11:14 -6091.248023 0.0057 MDMin: 155 12:11:14 -6091.248023 0.0057 MDMin: 156 12:11:15 -6091.248024 0.0057 MDMin: 157 12:11:15 -6091.248024 0.0057 MDMin: 158 12:11:16 -6091.248025 0.0057 MDMin: 159 12:11:16 -6091.248025 0.0057 MDMin: 160 12:11:17 -6091.248026 0.0057 MDMin: 161 12:11:19 -6091.248026 0.0057 MDMin: 162 12:11:20 -6091.248027 0.0057 MDMin: 163 12:11:20 -6091.248027 0.0057 MDMin: 164 12:11:21 -6091.248028 0.0057 MDMin: 165 12:11:21 -6091.248028 0.0057 MDMin: 166 12:11:21 -6091.248029 0.0057 MDMin: 167 12:11:22 -6091.248029 0.0057 MDMin: 168 12:11:22 -6091.248029 0.0057 MDMin: 169 12:11:23 -6091.248030 0.0057 MDMin: 170 12:11:24 -6091.248030 0.0057 MDMin: 171 12:11:24 -6091.248031 0.0057 MDMin: 172 12:11:25 -6091.248031 0.0057 MDMin: 173 12:11:25 -6091.248032 0.0057 MDMin: 174 12:11:26 -6091.248032 0.0057 MDMin: 175 12:11:27 -6091.248033 0.0057 MDMin: 176 12:11:27 -6091.248033 0.0057 MDMin: 177 12:11:28 -6091.248034 0.0057 MDMin: 178 12:11:29 -6091.248034 0.0057 MDMin: 179 12:11:30 -6091.248034 0.0057 MDMin: 180 12:11:31 -6091.248034 0.0057 MDMin: 181 12:11:31 -6091.248035 0.0057 MDMin: 182 12:11:33 -6091.248035 0.0057 MDMin: 183 12:11:34 -6091.248036 0.0057 MDMin: 184 12:11:34 -6091.248036 0.0057 MDMin: 185 12:11:35 -6091.248037 0.0057 MDMin: 186 12:11:36 -6091.248037 0.0057 MDMin: 187 12:11:36 -6091.248037 0.0057 MDMin: 188 12:11:37 -6091.248037 0.0057 MDMin: 189 12:11:37 -6091.248038 0.0057 MDMin: 190 12:11:38 -6091.248038 0.0057 MDMin: 191 12:11:39 -6091.248039 0.0057 MDMin: 192 12:11:40 -6091.248039 0.0057 MDMin: 193 12:11:40 -6091.248040 0.0057 MDMin: 194 12:11:41 -6091.248039 0.0057 MDMin: 195 12:11:41 -6091.248040 0.0057 MDMin: 196 12:11:42 -6091.248040 0.0057 MDMin: 197 12:11:42 -6091.248041 0.0057 MDMin: 198 12:11:43 -6091.248040 0.0057 MDMin: 199 12:11:44 -6091.248041 0.0057 MDMin: 200 12:11:45 -6091.248041 0.0057 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 6091.242217 Iterations: 16 Function evaluations: 32 Formation Energy: 3.732392591434291 Migration Energy: 1.526822231742699 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.5312408950076133, 3.7354846277612523] [6, 1.5280421385450609, 3.7334141383971655] [7, 1.526822231742699, 3.732392591434291] [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: [1.5312408950076133, 1.5280421385450609] Fitting Results: (array([1.52364824, 0.94908159]), 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: [1.5280421385450609, 1.526822231742699] Fitting Results: (array([1.52474743, 0.71165713]), 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: [1.5312408950076133, 1.5280421385450609, 1.526822231742699] Fitting Results: (array([1.52414101, 0.88016582]), array([4.68627383e-08]), 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: [3.7354846277612523, 3.7334141383971655] Fitting Results: (array([3.73057006, 0.61432102]), 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: [3.7334141383971655, 3.732392591434291] Fitting Results: (array([3.73065516, 0.59593993]), 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: [3.7354846277612523, 3.7334141383971655, 3.732392591434291] Fitting Results: (array([3.73060821, 0.60898565]), array([2.80878934e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.5247474296221468, 0.0006064243117638313] Vacancy Formation Energy: [3.7306551572297177, 4.694856875975262e-05] 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" 1.5247474296221468 "source-unit" "eV" "source-std-uncert-value" 0.0006064243117638313 } "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" 3.165197603404522 "source-unit" "angstrom" } "host-b" { "source-value" 3.165197603404522 "source-unit" "angstrom" } "host-c" { "source-value" 3.165197603404522 "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" [ "W" ] } } { "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" 3.7306551572297177 "source-unit" "eV" "source-std-uncert-value" 4.694856875975262e-05 } "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" 3.165197603404522 "source-unit" "angstrom" } "host-b" { "source-value" 3.165197603404522 "source-unit" "angstrom" } "host-c" { "source-value" 3.165197603404522 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.800004179433195 "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" 3.165197603404522 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.165197603404522 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.165197603404522 "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" [ "W" ] } } ]