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: Pd EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005 fcc [3.884859305620196] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:36:55 -994.783613 1.6167 MDMin: 1 12:36:56 -994.978189 1.2628 MDMin: 2 12:36:56 -995.279007 0.4678 MDMin: 3 12:36:56 -995.396349 0.1195 MDMin: 4 12:36:56 -995.419528 0.1016 MDMin: 5 12:36:56 -995.431537 0.0647 MDMin: 6 12:36:57 -995.439002 0.0589 MDMin: 7 12:36:57 -995.442948 0.0432 MDMin: 8 12:36:57 -995.445146 0.0398 MDMin: 9 12:36:57 -995.447018 0.0350 MDMin: 10 12:36:57 -995.448994 0.0298 MDMin: 11 12:36:57 -995.450713 0.0386 MDMin: 12 12:36:57 -995.451597 0.0245 MDMin: 13 12:36:57 -995.452175 0.0210 MDMin: 14 12:36:58 -995.452954 0.0192 MDMin: 15 12:36:58 -995.453914 0.0179 MDMin: 16 12:36:58 -995.454902 0.0213 MDMin: 17 12:36:58 -995.455503 0.0269 MDMin: 18 12:36:58 -995.455696 0.0131 MDMin: 19 12:36:58 -995.456082 0.0125 MDMin: 20 12:36:58 -995.456573 0.0123 MDMin: 21 12:36:58 -995.457108 0.0128 MDMin: 22 12:36:59 -995.457512 0.0197 MDMin: 23 12:36:59 -995.457646 0.0099 MDMin: 24 12:36:59 -995.457854 0.0093 MDMin: 25 12:36:59 -995.458129 0.0086 MDMin: 26 12:36:59 -995.458448 0.0075 MDMin: 27 12:36:59 -995.458766 0.0087 MDMin: 28 12:36:59 -995.458936 0.0133 MDMin: 29 12:37:00 -995.458961 0.0082 MDMin: 30 12:37:00 -995.459035 0.0055 MDMin: 31 12:37:01 -995.459123 0.0053 MDMin: 32 12:37:01 -995.459235 0.0049 MDMin: 33 12:37:01 -995.459357 0.0046 MDMin: 34 12:37:02 -995.459461 0.0067 MDMin: 35 12:37:02 -995.459505 0.0039 MDMin: 36 12:37:03 -995.459545 0.0037 MDMin: 37 12:37:03 -995.459598 0.0035 MDMin: 38 12:37:03 -995.459661 0.0053 MDMin: 39 12:37:04 -995.459739 0.0035 MDMin: 40 12:37:04 -995.459783 0.0047 MDMin: 41 12:37:05 -995.459805 0.0042 MDMin: 42 12:37:05 -995.459834 0.0030 MDMin: 43 12:37:06 -995.459865 0.0038 MDMin: 44 12:37:06 -995.459904 0.0036 MDMin: 45 12:37:07 -995.459936 0.0046 MDMin: 46 12:37:07 -995.459958 0.0025 MDMin: 47 12:37:08 -995.459967 0.0031 MDMin: 48 12:37:08 -995.459981 0.0026 MDMin: 49 12:37:08 -995.459997 0.0030 MDMin: 50 12:37:09 -995.460016 0.0030 MDMin: 51 12:37:09 -995.460036 0.0038 MDMin: 52 12:37:09 -995.460051 0.0038 MDMin: 53 12:37:09 -995.460063 0.0022 MDMin: 54 12:37:09 -995.460071 0.0028 MDMin: 55 12:37:10 -995.460080 0.0021 MDMin: 56 12:37:10 -995.460088 0.0026 MDMin: 57 12:37:11 -995.460096 0.0022 MDMin: 58 12:37:11 -995.460104 0.0019 MDMin: 59 12:37:11 -995.460108 0.0030 MDMin: 60 12:37:11 -995.460119 0.0021 MDMin: 61 12:37:11 -995.460123 0.0025 MDMin: 62 12:37:12 -995.460129 0.0019 MDMin: 63 12:37:12 -995.460133 0.0024 MDMin: 64 12:37:12 -995.460138 0.0020 MDMin: 65 12:37:13 -995.460142 0.0023 MDMin: 66 12:37:14 -995.460146 0.0020 MDMin: 67 12:37:14 -995.460150 0.0016 MDMin: 68 12:37:14 -995.460152 0.0028 MDMin: 69 12:37:14 -995.460158 0.0019 MDMin: 70 12:37:15 -995.460162 0.0024 MDMin: 71 12:37:15 -995.460167 0.0017 MDMin: 72 12:37:16 -995.460171 0.0026 MDMin: 73 12:37:16 -995.460174 0.0016 MDMin: 74 12:37:17 -995.460176 0.0023 MDMin: 75 12:37:17 -995.460178 0.0017 MDMin: 76 12:37:18 -995.460180 0.0014 MDMin: 77 12:37:18 -995.460181 0.0026 MDMin: 78 12:37:18 -995.460184 0.0021 MDMin: 79 12:37:18 -995.460187 0.0021 MDMin: 80 12:37:19 -995.460189 0.0018 MDMin: 81 12:37:19 -995.460192 0.0023 MDMin: 82 12:37:19 -995.460193 0.0015 MDMin: 83 12:37:19 -995.460195 0.0022 MDMin: 84 12:37:20 -995.460196 0.0016 MDMin: 85 12:37:20 -995.460197 0.0014 MDMin: 86 12:37:21 -995.460198 0.0025 MDMin: 87 12:37:21 -995.460200 0.0022 MDMin: 88 12:37:21 -995.460202 0.0019 MDMin: 89 12:37:21 -995.460203 0.0018 MDMin: 90 12:37:21 -995.460205 0.0022 MDMin: 91 12:37:21 -995.460206 0.0015 MDMin: 92 12:37:22 -995.460207 0.0021 MDMin: 93 12:37:22 -995.460208 0.0016 MDMin: 94 12:37:22 -995.460209 0.0015 MDMin: 95 12:37:23 -995.460210 0.0024 MDMin: 96 12:37:23 -995.460211 0.0022 MDMin: 97 12:37:24 -995.460214 0.0018 MDMin: 98 12:37:24 -995.460215 0.0017 MDMin: 99 12:37:24 -995.460216 0.0022 MDMin: 100 12:37:25 -995.460217 0.0015 MDMin: 101 12:37:25 -995.460217 0.0022 MDMin: 102 12:37:25 -995.460219 0.0016 MDMin: 103 12:37:26 -995.460219 0.0021 MDMin: 104 12:37:27 -995.460220 0.0016 MDMin: 105 12:37:27 -995.460221 0.0015 MDMin: 106 12:37:27 -995.460222 0.0024 MDMin: 107 12:37:28 -995.460223 0.0022 MDMin: 108 12:37:28 -995.460225 0.0018 MDMin: 109 12:37:29 -995.460226 0.0017 MDMin: 110 12:37:29 -995.460227 0.0022 MDMin: 111 12:37:30 -995.460228 0.0021 MDMin: 112 12:37:30 -995.460229 0.0019 MDMin: 113 12:37:30 -995.460230 0.0017 MDMin: 114 12:37:30 -995.460232 0.0022 MDMin: 115 12:37:30 -995.460233 0.0015 MDMin: 116 12:37:31 -995.460233 0.0021 MDMin: 117 12:37:31 -995.460234 0.0016 MDMin: 118 12:37:31 -995.460235 0.0015 MDMin: 119 12:37:31 -995.460235 0.0023 MDMin: 120 12:37:31 -995.460236 0.0022 MDMin: 121 12:37:31 -995.460238 0.0018 MDMin: 122 12:37:32 -995.460239 0.0017 MDMin: 123 12:37:32 -995.460240 0.0022 MDMin: 124 12:37:33 -995.460241 0.0020 MDMin: 125 12:37:33 -995.460242 0.0019 MDMin: 126 12:37:33 -995.460243 0.0017 MDMin: 127 12:37:33 -995.460245 0.0022 MDMin: 128 12:37:33 -995.460245 0.0015 MDMin: 129 12:37:33 -995.460246 0.0014 MDMin: 130 12:37:34 -995.460246 0.0024 MDMin: 131 12:37:34 -995.460247 0.0022 MDMin: 132 12:37:34 -995.460249 0.0018 MDMin: 133 12:37:34 -995.460250 0.0017 MDMin: 134 12:37:34 -995.460251 0.0022 MDMin: 135 12:37:34 -995.460252 0.0021 MDMin: 136 12:37:34 -995.460253 0.0019 MDMin: 137 12:37:34 -995.460254 0.0017 MDMin: 138 12:37:34 -995.460255 0.0022 MDMin: 139 12:37:35 -995.460256 0.0015 MDMin: 140 12:37:35 -995.460256 0.0021 MDMin: 141 12:37:35 -995.460257 0.0016 MDMin: 142 12:37:35 -995.460258 0.0015 MDMin: 143 12:37:36 -995.460258 0.0023 MDMin: 144 12:37:36 -995.460259 0.0022 MDMin: 145 12:37:36 -995.460261 0.0018 MDMin: 146 12:37:37 -995.460261 0.0017 MDMin: 147 12:37:37 -995.460262 0.0022 MDMin: 148 12:37:37 -995.460263 0.0020 MDMin: 149 12:37:38 -995.460264 0.0019 MDMin: 150 12:37:38 -995.460265 0.0018 MDMin: 151 12:37:39 -995.460267 0.0022 MDMin: 152 12:37:39 -995.460267 0.0016 MDMin: 153 12:37:40 -995.460268 0.0021 MDMin: 154 12:37:40 -995.460268 0.0016 MDMin: 155 12:37:40 -995.460269 0.0015 MDMin: 156 12:37:41 -995.460269 0.0023 MDMin: 157 12:37:41 -995.460270 0.0021 MDMin: 158 12:37:41 -995.460272 0.0018 MDMin: 159 12:37:41 -995.460272 0.0017 MDMin: 160 12:37:42 -995.460273 0.0022 MDMin: 161 12:37:42 -995.460274 0.0020 MDMin: 162 12:37:42 -995.460275 0.0019 MDMin: 163 12:37:43 -995.460276 0.0018 MDMin: 164 12:37:43 -995.460277 0.0021 MDMin: 165 12:37:44 -995.460278 0.0016 MDMin: 166 12:37:44 -995.460278 0.0021 MDMin: 167 12:37:44 -995.460279 0.0017 MDMin: 168 12:37:45 -995.460279 0.0016 MDMin: 169 12:37:45 -995.460279 0.0023 MDMin: 170 12:37:45 -995.460280 0.0021 MDMin: 171 12:37:46 -995.460282 0.0018 MDMin: 172 12:37:46 -995.460283 0.0017 MDMin: 173 12:37:47 -995.460283 0.0022 MDMin: 174 12:37:47 -995.460284 0.0020 MDMin: 175 12:37:48 -995.460285 0.0019 MDMin: 176 12:37:48 -995.460286 0.0018 MDMin: 177 12:37:48 -995.460287 0.0021 MDMin: 178 12:37:49 -995.460288 0.0016 MDMin: 179 12:37:49 -995.460288 0.0015 MDMin: 180 12:37:49 -995.460288 0.0024 MDMin: 181 12:37:50 -995.460289 0.0022 MDMin: 182 12:37:50 -995.460291 0.0018 MDMin: 183 12:37:50 -995.460292 0.0017 MDMin: 184 12:37:50 -995.460292 0.0022 MDMin: 185 12:37:50 -995.460293 0.0021 MDMin: 186 12:37:50 -995.460294 0.0019 MDMin: 187 12:37:51 -995.460295 0.0018 MDMin: 188 12:37:51 -995.460296 0.0022 MDMin: 189 12:37:51 -995.460297 0.0016 MDMin: 190 12:37:51 -995.460297 0.0021 MDMin: 191 12:37:51 -995.460297 0.0016 MDMin: 192 12:37:52 -995.460298 0.0020 MDMin: 193 12:37:52 -995.460298 0.0017 MDMin: 194 12:37:52 -995.460299 0.0016 MDMin: 195 12:37:53 -995.460299 0.0023 MDMin: 196 12:37:53 -995.460300 0.0021 MDMin: 197 12:37:54 -995.460301 0.0019 MDMin: 198 12:37:54 -995.460302 0.0017 MDMin: 199 12:37:54 -995.460302 0.0022 MDMin: 200 12:37:55 -995.460303 0.0020 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 995.456546 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2554605342361356 Migration Energy: 0.4462670856976274 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:37:57 -1948.924906 1.6268 MDMin: 1 12:37:57 -1949.121619 1.2690 MDMin: 2 12:37:57 -1949.424588 0.4664 MDMin: 3 12:37:58 -1949.542174 0.1192 MDMin: 4 12:37:58 -1949.565273 0.1013 MDMin: 5 12:37:59 -1949.577384 0.0638 MDMin: 6 12:37:59 -1949.584900 0.0589 MDMin: 7 12:38:00 -1949.588729 0.0436 MDMin: 8 12:38:00 -1949.590767 0.0387 MDMin: 9 12:38:01 -1949.592587 0.0344 MDMin: 10 12:38:01 -1949.594610 0.0292 MDMin: 11 12:38:02 -1949.596501 0.0298 MDMin: 12 12:38:02 -1949.597476 0.0280 MDMin: 13 12:38:03 -1949.597853 0.0200 MDMin: 14 12:38:03 -1949.598544 0.0176 MDMin: 15 12:38:04 -1949.599443 0.0158 MDMin: 16 12:38:05 -1949.600471 0.0141 MDMin: 17 12:38:05 -1949.601426 0.0206 MDMin: 18 12:38:06 -1949.601824 0.0197 MDMin: 19 12:38:07 -1949.602004 0.0120 MDMin: 20 12:38:07 -1949.602338 0.0113 MDMin: 21 12:38:08 -1949.602780 0.0104 MDMin: 22 12:38:09 -1949.603297 0.0092 MDMin: 23 12:38:10 -1949.603805 0.0161 MDMin: 24 12:38:10 -1949.604061 0.0155 MDMin: 25 12:38:11 -1949.604133 0.0080 MDMin: 26 12:38:11 -1949.604298 0.0069 MDMin: 27 12:38:12 -1949.604505 0.0068 MDMin: 28 12:38:12 -1949.604739 0.0083 MDMin: 29 12:38:13 -1949.604948 0.0117 MDMin: 30 12:38:13 -1949.605062 0.0083 MDMin: 31 12:38:14 -1949.605152 0.0052 MDMin: 32 12:38:14 -1949.605271 0.0049 MDMin: 33 12:38:15 -1949.605415 0.0064 MDMin: 34 12:38:15 -1949.605581 0.0071 MDMin: 35 12:38:15 -1949.605686 0.0089 MDMin: 36 12:38:16 -1949.605740 0.0052 MDMin: 37 12:38:17 -1949.605814 0.0039 MDMin: 38 12:38:17 -1949.605904 0.0047 MDMin: 39 12:38:18 -1949.606016 0.0039 MDMin: 40 12:38:18 -1949.606115 0.0062 MDMin: 41 12:38:19 -1949.606178 0.0063 MDMin: 42 12:38:19 -1949.606202 0.0033 MDMin: 43 12:38:20 -1949.606242 0.0036 MDMin: 44 12:38:20 -1949.606298 0.0031 MDMin: 45 12:38:21 -1949.606360 0.0038 MDMin: 46 12:38:21 -1949.606426 0.0057 MDMin: 47 12:38:22 -1949.606476 0.0071 MDMin: 48 12:38:22 -1949.606503 0.0028 MDMin: 49 12:38:23 -1949.606525 0.0029 MDMin: 50 12:38:23 -1949.606556 0.0026 MDMin: 51 12:38:24 -1949.606591 0.0032 MDMin: 52 12:38:24 -1949.606627 0.0049 MDMin: 53 12:38:25 -1949.606660 0.0070 MDMin: 54 12:38:26 -1949.606687 0.0046 MDMin: 55 12:38:26 -1949.606701 0.0020 MDMin: 56 12:38:27 -1949.606711 0.0026 MDMin: 57 12:38:27 -1949.606728 0.0024 MDMin: 58 12:38:28 -1949.606744 0.0029 MDMin: 59 12:38:29 -1949.606759 0.0030 MDMin: 60 12:38:29 -1949.606770 0.0019 MDMin: 61 12:38:30 -1949.606776 0.0025 MDMin: 62 12:38:30 -1949.606786 0.0020 MDMin: 63 12:38:31 -1949.606794 0.0024 MDMin: 64 12:38:31 -1949.606803 0.0022 MDMin: 65 12:38:32 -1949.606812 0.0024 MDMin: 66 12:38:32 -1949.606820 0.0021 MDMin: 67 12:38:33 -1949.606827 0.0017 MDMin: 68 12:38:33 -1949.606832 0.0026 MDMin: 69 12:38:33 -1949.606841 0.0020 MDMin: 70 12:38:34 -1949.606846 0.0023 MDMin: 71 12:38:35 -1949.606852 0.0019 MDMin: 72 12:38:35 -1949.606856 0.0022 MDMin: 73 12:38:36 -1949.606862 0.0020 MDMin: 74 12:38:36 -1949.606867 0.0022 MDMin: 75 12:38:36 -1949.606872 0.0020 MDMin: 76 12:38:37 -1949.606877 0.0015 MDMin: 77 12:38:37 -1949.606880 0.0026 MDMin: 78 12:38:38 -1949.606888 0.0018 MDMin: 79 12:38:39 -1949.606891 0.0030 MDMin: 80 12:38:39 -1949.606897 0.0058 MDMin: 81 12:38:40 -1949.606901 0.0123 MDMin: 82 12:38:40 -1949.606902 0.0096 MDMin: 83 12:38:41 -1949.606904 0.0022 MDMin: 84 12:38:41 -1949.606907 0.0017 MDMin: 85 12:38:42 -1949.606910 0.0013 MDMin: 86 12:38:42 -1949.606911 0.0025 MDMin: 87 12:38:43 -1949.606915 0.0023 MDMin: 88 12:38:43 -1949.606918 0.0048 MDMin: 89 12:38:43 -1949.606921 0.0028 MDMin: 90 12:38:44 -1949.606923 0.0042 MDMin: 91 12:38:45 -1949.606925 0.0015 MDMin: 92 12:38:45 -1949.606927 0.0020 MDMin: 93 12:38:46 -1949.606928 0.0016 MDMin: 94 12:38:46 -1949.606930 0.0013 MDMin: 95 12:38:47 -1949.606930 0.0024 MDMin: 96 12:38:47 -1949.606933 0.0019 MDMin: 97 12:38:47 -1949.606935 0.0020 MDMin: 98 12:38:48 -1949.606937 0.0016 MDMin: 99 12:38:49 -1949.606939 0.0021 MDMin: 100 12:38:49 -1949.606941 0.0014 MDMin: 101 12:38:50 -1949.606941 0.0020 MDMin: 102 12:38:50 -1949.606943 0.0015 MDMin: 103 12:38:51 -1949.606944 0.0019 MDMin: 104 12:38:51 -1949.606945 0.0016 MDMin: 105 12:38:51 -1949.606946 0.0013 MDMin: 106 12:38:52 -1949.606946 0.0023 MDMin: 107 12:38:52 -1949.606948 0.0019 MDMin: 108 12:38:52 -1949.606950 0.0018 MDMin: 109 12:38:53 -1949.606951 0.0016 MDMin: 110 12:38:53 -1949.606952 0.0020 MDMin: 111 12:38:53 -1949.606954 0.0014 MDMin: 112 12:38:54 -1949.606954 0.0020 MDMin: 113 12:38:54 -1949.606955 0.0015 MDMin: 114 12:38:54 -1949.606956 0.0019 MDMin: 115 12:38:55 -1949.606956 0.0015 MDMin: 116 12:38:55 -1949.606957 0.0018 MDMin: 117 12:38:55 -1949.606958 0.0016 MDMin: 118 12:38:56 -1949.606959 0.0014 MDMin: 119 12:38:56 -1949.606959 0.0022 MDMin: 120 12:38:57 -1949.606960 0.0020 MDMin: 121 12:38:57 -1949.606962 0.0017 MDMin: 122 12:38:58 -1949.606963 0.0016 MDMin: 123 12:38:58 -1949.606964 0.0020 MDMin: 124 12:38:59 -1949.606965 0.0018 MDMin: 125 12:38:59 -1949.606965 0.0018 MDMin: 126 12:39:00 -1949.606966 0.0016 MDMin: 127 12:39:00 -1949.606968 0.0013 MDMin: 128 12:39:00 -1949.606967 0.0024 MDMin: 129 12:39:01 -1949.606969 0.0022 MDMin: 130 12:39:01 -1949.606971 0.0017 MDMin: 131 12:39:02 -1949.606972 0.0021 MDMin: 132 12:39:02 -1949.606973 0.0019 MDMin: 133 12:39:03 -1949.606975 0.0014 MDMin: 134 12:39:03 -1949.606976 0.0023 MDMin: 135 12:39:03 -1949.606977 0.0021 MDMin: 136 12:39:04 -1949.606979 0.0016 MDMin: 137 12:39:04 -1949.606980 0.0015 MDMin: 138 12:39:05 -1949.606980 0.0020 MDMin: 139 12:39:05 -1949.606981 0.0019 MDMin: 140 12:39:05 -1949.606982 0.0017 MDMin: 141 12:39:06 -1949.606982 0.0016 MDMin: 142 12:39:06 -1949.606984 0.0020 MDMin: 143 12:39:06 -1949.606984 0.0014 MDMin: 144 12:39:06 -1949.606984 0.0019 MDMin: 145 12:39:06 -1949.606985 0.0015 MDMin: 146 12:39:06 -1949.606986 0.0018 MDMin: 147 12:39:07 -1949.606986 0.0015 MDMin: 148 12:39:07 -1949.606986 0.0014 MDMin: 149 12:39:07 -1949.606987 0.0021 MDMin: 150 12:39:08 -1949.606988 0.0019 MDMin: 151 12:39:08 -1949.606989 0.0017 MDMin: 152 12:39:08 -1949.606989 0.0016 MDMin: 153 12:39:09 -1949.606990 0.0020 MDMin: 154 12:39:09 -1949.606991 0.0018 MDMin: 155 12:39:10 -1949.606991 0.0017 MDMin: 156 12:39:10 -1949.606992 0.0016 MDMin: 157 12:39:10 -1949.606993 0.0019 MDMin: 158 12:39:11 -1949.606994 0.0014 MDMin: 159 12:39:11 -1949.606994 0.0019 MDMin: 160 12:39:11 -1949.606994 0.0015 MDMin: 161 12:39:12 -1949.606995 0.0014 MDMin: 162 12:39:12 -1949.606995 0.0021 MDMin: 163 12:39:12 -1949.606996 0.0019 MDMin: 164 12:39:13 -1949.606997 0.0017 MDMin: 165 12:39:13 -1949.606998 0.0015 MDMin: 166 12:39:13 -1949.606998 0.0020 MDMin: 167 12:39:14 -1949.606999 0.0018 MDMin: 168 12:39:14 -1949.607000 0.0017 MDMin: 169 12:39:14 -1949.607000 0.0016 MDMin: 170 12:39:15 -1949.607001 0.0019 MDMin: 171 12:39:15 -1949.607002 0.0014 MDMin: 172 12:39:15 -1949.607002 0.0019 MDMin: 173 12:39:15 -1949.607002 0.0015 MDMin: 174 12:39:16 -1949.607003 0.0014 MDMin: 175 12:39:16 -1949.607003 0.0021 MDMin: 176 12:39:16 -1949.607004 0.0019 MDMin: 177 12:39:17 -1949.607005 0.0017 MDMin: 178 12:39:17 -1949.607005 0.0015 MDMin: 179 12:39:17 -1949.607006 0.0020 MDMin: 180 12:39:18 -1949.607007 0.0018 MDMin: 181 12:39:18 -1949.607007 0.0017 MDMin: 182 12:39:18 -1949.607008 0.0016 MDMin: 183 12:39:18 -1949.607009 0.0019 MDMin: 184 12:39:19 -1949.607010 0.0014 MDMin: 185 12:39:19 -1949.607010 0.0019 MDMin: 186 12:39:19 -1949.607010 0.0015 MDMin: 187 12:39:20 -1949.607011 0.0014 MDMin: 188 12:39:20 -1949.607010 0.0021 MDMin: 189 12:39:20 -1949.607011 0.0019 MDMin: 190 12:39:21 -1949.607013 0.0017 MDMin: 191 12:39:21 -1949.607013 0.0016 MDMin: 192 12:39:21 -1949.607013 0.0020 MDMin: 193 12:39:21 -1949.607014 0.0018 MDMin: 194 12:39:21 -1949.607015 0.0017 MDMin: 195 12:39:22 -1949.607015 0.0016 MDMin: 196 12:39:22 -1949.607016 0.0019 MDMin: 197 12:39:22 -1949.607017 0.0014 MDMin: 198 12:39:22 -1949.607017 0.0019 MDMin: 199 12:39:23 -1949.607017 0.0015 MDMin: 200 12:39:23 -1949.607018 0.0014 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1949.603217 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2509202653970988 Migration Energy: 0.4477393027859762 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:39:24 -3372.318652 1.6315 MDMin: 1 12:39:24 -3372.516348 1.2720 MDMin: 2 12:39:24 -3372.820302 0.4659 MDMin: 3 12:39:24 -3372.937816 0.1191 MDMin: 4 12:39:25 -3372.960708 0.1001 MDMin: 5 12:39:25 -3372.972905 0.0641 MDMin: 6 12:39:25 -3372.980543 0.0586 MDMin: 7 12:39:26 -3372.984397 0.0439 MDMin: 8 12:39:26 -3372.986384 0.0390 MDMin: 9 12:39:26 -3372.988203 0.0344 MDMin: 10 12:39:26 -3372.990245 0.0297 MDMin: 11 12:39:27 -3372.992178 0.0309 MDMin: 12 12:39:27 -3372.993174 0.0327 MDMin: 13 12:39:27 -3372.993488 0.0203 MDMin: 14 12:39:28 -3372.994133 0.0174 MDMin: 15 12:39:28 -3372.994945 0.0161 MDMin: 16 12:39:28 -3372.995840 0.0179 MDMin: 17 12:39:28 -3372.996577 0.0231 MDMin: 18 12:39:29 -3372.996887 0.0128 MDMin: 19 12:39:29 -3372.997211 0.0121 MDMin: 20 12:39:29 -3372.997635 0.0113 MDMin: 21 12:39:29 -3372.998127 0.0115 MDMin: 22 12:39:29 -3372.998584 0.0169 MDMin: 23 12:39:30 -3372.998826 0.0122 MDMin: 24 12:39:30 -3372.998986 0.0084 MDMin: 25 12:39:30 -3372.999216 0.0079 MDMin: 26 12:39:30 -3372.999515 0.0071 MDMin: 27 12:39:31 -3372.999856 0.0076 MDMin: 28 12:39:31 -3373.000155 0.0120 MDMin: 29 12:39:31 -3373.000269 0.0074 MDMin: 30 12:39:31 -3373.000383 0.0053 MDMin: 31 12:39:31 -3373.000528 0.0067 MDMin: 32 12:39:31 -3373.000728 0.0061 MDMin: 33 12:39:31 -3373.000939 0.0055 MDMin: 34 12:39:32 -3373.001109 0.0078 MDMin: 35 12:39:32 -3373.001175 0.0041 MDMin: 36 12:39:32 -3373.001253 0.0048 MDMin: 37 12:39:32 -3373.001367 0.0039 MDMin: 38 12:39:33 -3373.001492 0.0042 MDMin: 39 12:39:33 -3373.001631 0.0049 MDMin: 40 12:39:33 -3373.001715 0.0046 MDMin: 41 12:39:33 -3373.001750 0.0035 MDMin: 42 12:39:33 -3373.001808 0.0033 MDMin: 43 12:39:33 -3373.001882 0.0034 MDMin: 44 12:39:33 -3373.001973 0.0039 MDMin: 45 12:39:33 -3373.002065 0.0058 MDMin: 46 12:39:34 -3373.002138 0.0067 MDMin: 47 12:39:34 -3373.002168 0.0034 MDMin: 48 12:39:34 -3373.002203 0.0028 MDMin: 49 12:39:34 -3373.002252 0.0029 MDMin: 50 12:39:34 -3373.002305 0.0038 MDMin: 51 12:39:34 -3373.002360 0.0054 MDMin: 52 12:39:35 -3373.002401 0.0045 MDMin: 53 12:39:35 -3373.002419 0.0024 MDMin: 54 12:39:35 -3373.002441 0.0025 MDMin: 55 12:39:35 -3373.002471 0.0026 MDMin: 56 12:39:35 -3373.002508 0.0032 MDMin: 57 12:39:35 -3373.002545 0.0049 MDMin: 58 12:39:35 -3373.002581 0.0071 MDMin: 59 12:39:35 -3373.002610 0.0049 MDMin: 60 12:39:36 -3373.002626 0.0019 MDMin: 61 12:39:36 -3373.002639 0.0025 MDMin: 62 12:39:36 -3373.002658 0.0024 MDMin: 63 12:39:36 -3373.002677 0.0030 MDMin: 64 12:39:36 -3373.002698 0.0037 MDMin: 65 12:39:37 -3373.002713 0.0026 MDMin: 66 12:39:37 -3373.002721 0.0019 MDMin: 67 12:39:37 -3373.002731 0.0022 MDMin: 68 12:39:37 -3373.002741 0.0022 MDMin: 69 12:39:37 -3373.002756 0.0025 MDMin: 70 12:39:37 -3373.002767 0.0028 MDMin: 71 12:39:38 -3373.002779 0.0017 MDMin: 72 12:39:38 -3373.002785 0.0024 MDMin: 73 12:39:38 -3373.002793 0.0018 MDMin: 74 12:39:38 -3373.002800 0.0023 MDMin: 75 12:39:39 -3373.002808 0.0020 MDMin: 76 12:39:39 -3373.002817 0.0023 MDMin: 77 12:39:39 -3373.002824 0.0022 MDMin: 78 12:39:39 -3373.002832 0.0021 MDMin: 79 12:39:39 -3373.002837 0.0020 MDMin: 80 12:39:39 -3373.002844 0.0015 MDMin: 81 12:39:40 -3373.002848 0.0025 MDMin: 82 12:39:40 -3373.002857 0.0031 MDMin: 83 12:39:40 -3373.002861 0.0050 MDMin: 84 12:39:40 -3373.002867 0.0067 MDMin: 85 12:39:41 -3373.002870 0.0082 MDMin: 86 12:39:41 -3373.002874 0.0085 MDMin: 87 12:39:41 -3373.002877 0.0073 MDMin: 88 12:39:41 -3373.002880 0.0061 MDMin: 89 12:39:41 -3373.002883 0.0058 MDMin: 90 12:39:42 -3373.002886 0.0060 MDMin: 91 12:39:42 -3373.002890 0.0061 MDMin: 92 12:39:42 -3373.002892 0.0058 MDMin: 93 12:39:42 -3373.002896 0.0053 MDMin: 94 12:39:43 -3373.002897 0.0048 MDMin: 95 12:39:43 -3373.002901 0.0046 MDMin: 96 12:39:43 -3373.002902 0.0073 MDMin: 97 12:39:43 -3373.002907 0.0067 MDMin: 98 12:39:44 -3373.002909 0.0078 MDMin: 99 12:39:44 -3373.002911 0.0037 MDMin: 100 12:39:44 -3373.002913 0.0043 MDMin: 101 12:39:44 -3373.002917 0.0039 MDMin: 102 12:39:45 -3373.002918 0.0031 MDMin: 103 12:39:45 -3373.002921 0.0024 MDMin: 104 12:39:45 -3373.002923 0.0021 MDMin: 105 12:39:45 -3373.002925 0.0018 MDMin: 106 12:39:45 -3373.002928 0.0019 MDMin: 107 12:39:46 -3373.002929 0.0018 MDMin: 108 12:39:46 -3373.002932 0.0013 MDMin: 109 12:39:46 -3373.002932 0.0023 MDMin: 110 12:39:46 -3373.002937 0.0023 MDMin: 111 12:39:46 -3373.002938 0.0045 MDMin: 112 12:39:47 -3373.002941 0.0029 MDMin: 113 12:39:47 -3373.002943 0.0038 MDMin: 114 12:39:47 -3373.002945 0.0016 MDMin: 115 12:39:47 -3373.002946 0.0019 MDMin: 116 12:39:48 -3373.002948 0.0016 MDMin: 117 12:39:48 -3373.002949 0.0019 MDMin: 118 12:39:48 -3373.002950 0.0016 MDMin: 119 12:39:48 -3373.002952 0.0018 MDMin: 120 12:39:48 -3373.002953 0.0017 MDMin: 121 12:39:48 -3373.002955 0.0013 MDMin: 122 12:39:48 -3373.002955 0.0022 MDMin: 123 12:39:49 -3373.002958 0.0017 MDMin: 124 12:39:49 -3373.002959 0.0020 MDMin: 125 12:39:49 -3373.002961 0.0015 MDMin: 126 12:39:49 -3373.002963 0.0021 MDMin: 127 12:39:49 -3373.002965 0.0014 MDMin: 128 12:39:49 -3373.002965 0.0019 MDMin: 129 12:39:49 -3373.002967 0.0015 MDMin: 130 12:39:49 -3373.002967 0.0018 MDMin: 131 12:39:50 -3373.002969 0.0015 MDMin: 132 12:39:50 -3373.002969 0.0018 MDMin: 133 12:39:50 -3373.002970 0.0016 MDMin: 134 12:39:50 -3373.002971 0.0018 MDMin: 135 12:39:50 -3373.002972 0.0016 MDMin: 136 12:39:50 -3373.002973 0.0018 MDMin: 137 12:39:50 -3373.002973 0.0016 MDMin: 138 12:39:50 -3373.002974 0.0017 MDMin: 139 12:39:51 -3373.002975 0.0016 MDMin: 140 12:39:51 -3373.002976 0.0014 MDMin: 141 12:39:51 -3373.002976 0.0021 MDMin: 142 12:39:51 -3373.002978 0.0018 MDMin: 143 12:39:51 -3373.002979 0.0018 MDMin: 144 12:39:51 -3373.002980 0.0016 MDMin: 145 12:39:51 -3373.002981 0.0019 MDMin: 146 12:39:51 -3373.002982 0.0017 MDMin: 147 12:39:52 -3373.002982 0.0018 MDMin: 148 12:39:52 -3373.002983 0.0016 MDMin: 149 12:39:52 -3373.002985 0.0019 MDMin: 150 12:39:52 -3373.002985 0.0014 MDMin: 151 12:39:52 -3373.002986 0.0019 MDMin: 152 12:39:52 -3373.002987 0.0015 MDMin: 153 12:39:52 -3373.002987 0.0018 MDMin: 154 12:39:52 -3373.002988 0.0015 MDMin: 155 12:39:53 -3373.002988 0.0017 MDMin: 156 12:39:53 -3373.002989 0.0015 MDMin: 157 12:39:53 -3373.002989 0.0014 MDMin: 158 12:39:53 -3373.002989 0.0021 MDMin: 159 12:39:53 -3373.002990 0.0018 MDMin: 160 12:39:53 -3373.002992 0.0017 MDMin: 161 12:39:53 -3373.002992 0.0015 MDMin: 162 12:39:53 -3373.002993 0.0019 MDMin: 163 12:39:54 -3373.002994 0.0017 MDMin: 164 12:39:54 -3373.002994 0.0017 MDMin: 165 12:39:54 -3373.002995 0.0016 MDMin: 166 12:39:54 -3373.002996 0.0018 MDMin: 167 12:39:54 -3373.002996 0.0014 MDMin: 168 12:39:54 -3373.002996 0.0018 MDMin: 169 12:39:54 -3373.002997 0.0014 MDMin: 170 12:39:54 -3373.002998 0.0018 MDMin: 171 12:39:55 -3373.002998 0.0015 MDMin: 172 12:39:55 -3373.002999 0.0017 MDMin: 173 12:39:55 -3373.002999 0.0015 MDMin: 174 12:39:55 -3373.003000 0.0017 MDMin: 175 12:39:55 -3373.003000 0.0016 MDMin: 176 12:39:55 -3373.003000 0.0014 MDMin: 177 12:39:55 -3373.003000 0.0020 MDMin: 178 12:39:56 -3373.003001 0.0019 MDMin: 179 12:39:56 -3373.003002 0.0016 MDMin: 180 12:39:56 -3373.003003 0.0015 MDMin: 181 12:39:56 -3373.003003 0.0019 MDMin: 182 12:39:56 -3373.003004 0.0018 MDMin: 183 12:39:56 -3373.003005 0.0017 MDMin: 184 12:39:56 -3373.003005 0.0016 MDMin: 185 12:39:56 -3373.003006 0.0019 MDMin: 186 12:39:57 -3373.003006 0.0017 MDMin: 187 12:39:57 -3373.003007 0.0017 MDMin: 188 12:39:57 -3373.003007 0.0016 MDMin: 189 12:39:57 -3373.003008 0.0018 MDMin: 190 12:39:57 -3373.003009 0.0014 MDMin: 191 12:39:57 -3373.003009 0.0018 MDMin: 192 12:39:57 -3373.003009 0.0014 MDMin: 193 12:39:57 -3373.003009 0.0018 MDMin: 194 12:39:58 -3373.003010 0.0015 MDMin: 195 12:39:58 -3373.003010 0.0017 MDMin: 196 12:39:58 -3373.003011 0.0015 MDMin: 197 12:39:58 -3373.003011 0.0014 MDMin: 198 12:39:58 -3373.003011 0.0020 MDMin: 199 12:39:58 -3373.003012 0.0018 MDMin: 200 12:39:58 -3373.003013 0.0016 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3372.999195 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2489640347262139 Migration Energy: 0.4482736042232318 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.4462670856976274, 1.2554605342361356] [5, 0.4477393027859762, 1.2509202653970988] [6, 0.4482736042232318, 1.2489640347262139] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.4462670856976274, 0.4477393027859762] Fitting Results: (array([ 0.44928392, -0.19307765]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.4477393027859762, 0.4482736042232318] Fitting Results: (array([ 0.44900753, -0.158529 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.4462670856976274, 0.4477393027859762, 0.4482736042232318] Fitting Results: (array([ 0.44916236, -0.184292 ]), array([4.14032445e-09]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.2554605342361356, 1.2509202653970988] Fitting Results: (array([1.2461567 , 0.59544509]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.2509202653970988, 1.2489640347262139] Fitting Results: (array([1.2462769 , 0.58042009]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.2554605342361356, 1.2509202653970988, 1.2489640347262139] Fitting Results: (array([1.24620957, 0.59162427]), array([7.83071386e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.4490075347689127, 0.00015483019914530605] Vacancy Formation Energy: [1.24627690468379, 6.733473607800633e-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" 0.4490075347689127 "source-unit" "eV" "source-std-uncert-value" 0.00015483019914530605 } "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" [ "fcc" ] } "host-a" { "source-value" 3.884859305620196 "source-unit" "angstrom" } "host-b" { "source-value" 3.884859305620196 "source-unit" "angstrom" } "host-c" { "source-value" 3.884859305620196 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pd" ] } } { "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" 1.24627690468379 "source-unit" "eV" "source-std-uncert-value" 6.733473607800633e-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" [ "fcc" ] } "host-a" { "source-value" 3.884859305620196 "source-unit" "angstrom" } "host-b" { "source-value" 3.884859305620196 "source-unit" "angstrom" } "host-c" { "source-value" 3.884859305620196 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.64169841099561 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.884859305620196 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.884859305620196 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.884859305620196 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pd" ] } } ]