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_Hale_Wong_pairMorse_PdAgH__MO_108983864770_004 fcc [3.88485926986] 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 22:34:22 -994.783017 1.6177 MDMin: 1 22:34:22 -994.977797 1.2635 MDMin: 2 22:34:22 -995.278927 0.4679 MDMin: 3 22:34:22 -995.396307 0.1195 MDMin: 4 22:34:23 -995.419510 0.1017 MDMin: 5 22:34:23 -995.431529 0.0649 MDMin: 6 22:34:23 -995.438991 0.0590 MDMin: 7 22:34:23 -995.442935 0.0433 MDMin: 8 22:34:23 -995.445131 0.0399 MDMin: 9 22:34:23 -995.447003 0.0351 MDMin: 10 22:34:23 -995.448980 0.0300 MDMin: 11 22:34:24 -995.450705 0.0387 MDMin: 12 22:34:24 -995.451594 0.0249 MDMin: 13 22:34:24 -995.452168 0.0210 MDMin: 14 22:34:24 -995.452946 0.0192 MDMin: 15 22:34:24 -995.453905 0.0179 MDMin: 16 22:34:24 -995.454897 0.0211 MDMin: 17 22:34:24 -995.455507 0.0274 MDMin: 18 22:34:24 -995.455697 0.0131 MDMin: 19 22:34:25 -995.456082 0.0125 MDMin: 20 22:34:25 -995.456569 0.0123 MDMin: 21 22:34:25 -995.457095 0.0130 MDMin: 22 22:34:25 -995.457482 0.0193 MDMin: 23 22:34:25 -995.457617 0.0099 MDMin: 24 22:34:25 -995.457828 0.0094 MDMin: 25 22:34:25 -995.458106 0.0086 MDMin: 26 22:34:26 -995.458429 0.0076 MDMin: 27 22:34:26 -995.458753 0.0084 MDMin: 28 22:34:26 -995.458934 0.0140 MDMin: 29 22:34:26 -995.458959 0.0087 MDMin: 30 22:34:26 -995.459031 0.0055 MDMin: 31 22:34:26 -995.459117 0.0053 MDMin: 32 22:34:26 -995.459226 0.0049 MDMin: 33 22:34:27 -995.459348 0.0045 MDMin: 34 22:34:27 -995.459456 0.0064 MDMin: 35 22:34:27 -995.459504 0.0040 MDMin: 36 22:34:27 -995.459539 0.0037 MDMin: 37 22:34:27 -995.459588 0.0035 MDMin: 38 22:34:27 -995.459649 0.0032 MDMin: 39 22:34:27 -995.459717 0.0031 MDMin: 40 22:34:27 -995.459776 0.0051 MDMin: 41 22:34:28 -995.459794 0.0028 MDMin: 42 22:34:28 -995.459812 0.0025 MDMin: 43 22:34:28 -995.459837 0.0024 MDMin: 44 22:34:28 -995.459864 0.0045 MDMin: 45 22:34:28 -995.459908 0.0037 MDMin: 46 22:34:28 -995.459932 0.0033 MDMin: 47 22:34:28 -995.459940 0.0024 MDMin: 48 22:34:28 -995.459954 0.0032 MDMin: 49 22:34:29 -995.459973 0.0024 MDMin: 50 22:34:29 -995.459993 0.0033 MDMin: 51 22:34:29 -995.460012 0.0036 MDMin: 52 22:34:29 -995.460029 0.0022 MDMin: 53 22:34:29 -995.460036 0.0030 MDMin: 54 22:34:29 -995.460046 0.0019 MDMin: 55 22:34:29 -995.460052 0.0028 MDMin: 56 22:34:30 -995.460063 0.0021 MDMin: 57 22:34:30 -995.460072 0.0027 MDMin: 58 22:34:30 -995.460081 0.0022 MDMin: 59 22:34:30 -995.460089 0.0018 MDMin: 60 22:34:30 -995.460094 0.0030 MDMin: 61 22:34:30 -995.460106 0.0022 MDMin: 62 22:34:30 -995.460111 0.0025 MDMin: 63 22:34:30 -995.460117 0.0018 MDMin: 64 22:34:31 -995.460124 0.0015 MDMin: 65 22:34:31 -995.460127 0.0030 MDMin: 66 22:34:31 -995.460135 0.0021 MDMin: 67 22:34:31 -995.460140 0.0022 MDMin: 68 22:34:31 -995.460144 0.0016 MDMin: 69 22:34:31 -995.460148 0.0027 MDMin: 70 22:34:31 -995.460153 0.0016 MDMin: 71 22:34:32 -995.460155 0.0023 MDMin: 72 22:34:32 -995.460157 0.0017 MDMin: 73 22:34:32 -995.460160 0.0014 MDMin: 74 22:34:32 -995.460161 0.0027 MDMin: 75 22:34:32 -995.460165 0.0021 MDMin: 76 22:34:32 -995.460169 0.0021 MDMin: 77 22:34:32 -995.460171 0.0017 MDMin: 78 22:34:32 -995.460174 0.0024 MDMin: 79 22:34:33 -995.460176 0.0015 MDMin: 80 22:34:33 -995.460177 0.0013 MDMin: 81 22:34:33 -995.460178 0.0026 MDMin: 82 22:34:33 -995.460181 0.0022 MDMin: 83 22:34:33 -995.460184 0.0019 MDMin: 84 22:34:33 -995.460185 0.0017 MDMin: 85 22:34:33 -995.460188 0.0022 MDMin: 86 22:34:33 -995.460189 0.0015 MDMin: 87 22:34:34 -995.460190 0.0014 MDMin: 88 22:34:34 -995.460191 0.0025 MDMin: 89 22:34:34 -995.460193 0.0022 MDMin: 90 22:34:34 -995.460196 0.0018 MDMin: 91 22:34:34 -995.460197 0.0017 MDMin: 92 22:34:34 -995.460199 0.0022 MDMin: 93 22:34:34 -995.460200 0.0015 MDMin: 94 22:34:35 -995.460200 0.0022 MDMin: 95 22:34:35 -995.460202 0.0016 MDMin: 96 22:34:35 -995.460203 0.0014 MDMin: 97 22:34:35 -995.460203 0.0024 MDMin: 98 22:34:35 -995.460205 0.0022 MDMin: 99 22:34:35 -995.460207 0.0018 MDMin: 100 22:34:35 -995.460208 0.0016 MDMin: 101 22:34:35 -995.460210 0.0022 MDMin: 102 22:34:36 -995.460211 0.0021 MDMin: 103 22:34:36 -995.460212 0.0018 MDMin: 104 22:34:36 -995.460213 0.0017 MDMin: 105 22:34:36 -995.460215 0.0014 MDMin: 106 22:34:36 -995.460216 0.0027 MDMin: 107 22:34:36 -995.460217 0.0024 MDMin: 108 22:34:36 -995.460221 0.0019 MDMin: 109 22:34:37 -995.460223 0.0022 MDMin: 110 22:34:37 -995.460224 0.0020 MDMin: 111 22:34:37 -995.460226 0.0016 MDMin: 112 22:34:37 -995.460229 0.0025 MDMin: 113 22:34:37 -995.460230 0.0023 MDMin: 114 22:34:37 -995.460232 0.0017 MDMin: 115 22:34:37 -995.460232 0.0016 MDMin: 116 22:34:37 -995.460234 0.0023 MDMin: 117 22:34:38 -995.460235 0.0014 MDMin: 118 22:34:38 -995.460235 0.0014 MDMin: 119 22:34:38 -995.460235 0.0025 MDMin: 120 22:34:38 -995.460237 0.0023 MDMin: 121 22:34:38 -995.460239 0.0017 MDMin: 122 22:34:38 -995.460240 0.0016 MDMin: 123 22:34:38 -995.460241 0.0023 MDMin: 124 22:34:39 -995.460242 0.0021 MDMin: 125 22:34:39 -995.460243 0.0018 MDMin: 126 22:34:39 -995.460244 0.0017 MDMin: 127 22:34:39 -995.460246 0.0022 MDMin: 128 22:34:39 -995.460246 0.0015 MDMin: 129 22:34:39 -995.460247 0.0021 MDMin: 130 22:34:39 -995.460248 0.0016 MDMin: 131 22:34:40 -995.460248 0.0015 MDMin: 132 22:34:40 -995.460249 0.0023 MDMin: 133 22:34:40 -995.460250 0.0022 MDMin: 134 22:34:40 -995.460252 0.0018 MDMin: 135 22:34:40 -995.460252 0.0017 MDMin: 136 22:34:40 -995.460254 0.0022 MDMin: 137 22:34:40 -995.460254 0.0015 MDMin: 138 22:34:41 -995.460255 0.0022 MDMin: 139 22:34:41 -995.460256 0.0016 MDMin: 140 22:34:41 -995.460256 0.0015 MDMin: 141 22:34:41 -995.460256 0.0024 MDMin: 142 22:34:41 -995.460257 0.0022 MDMin: 143 22:34:41 -995.460259 0.0018 MDMin: 144 22:34:41 -995.460260 0.0017 MDMin: 145 22:34:41 -995.460261 0.0022 MDMin: 146 22:34:42 -995.460262 0.0021 MDMin: 147 22:34:42 -995.460263 0.0019 MDMin: 148 22:34:42 -995.460264 0.0017 MDMin: 149 22:34:42 -995.460266 0.0014 MDMin: 150 22:34:42 -995.460265 0.0027 MDMin: 151 22:34:42 -995.460266 0.0024 MDMin: 152 22:34:42 -995.460270 0.0019 MDMin: 153 22:34:42 -995.460271 0.0022 MDMin: 154 22:34:42 -995.460272 0.0021 MDMin: 155 22:34:43 -995.460274 0.0016 MDMin: 156 22:34:43 -995.460276 0.0025 MDMin: 157 22:34:43 -995.460277 0.0023 MDMin: 158 22:34:43 -995.460279 0.0018 MDMin: 159 22:34:43 -995.460279 0.0016 MDMin: 160 22:34:43 -995.460280 0.0023 MDMin: 161 22:34:43 -995.460281 0.0021 MDMin: 162 22:34:43 -995.460282 0.0019 MDMin: 163 22:34:44 -995.460283 0.0017 MDMin: 164 22:34:44 -995.460285 0.0014 MDMin: 165 22:34:44 -995.460284 0.0027 MDMin: 166 22:34:44 -995.460285 0.0025 MDMin: 167 22:34:44 -995.460288 0.0019 MDMin: 168 22:34:45 -995.460289 0.0023 MDMin: 169 22:34:45 -995.460290 0.0021 MDMin: 170 22:34:45 -995.460292 0.0016 MDMin: 171 22:34:45 -995.460294 0.0025 MDMin: 172 22:34:45 -995.460295 0.0023 MDMin: 173 22:34:45 -995.460297 0.0018 MDMin: 174 22:34:45 -995.460297 0.0016 MDMin: 175 22:34:46 -995.460298 0.0023 MDMin: 176 22:34:46 -995.460299 0.0021 MDMin: 177 22:34:46 -995.460300 0.0019 MDMin: 178 22:34:46 -995.460300 0.0017 MDMin: 179 22:34:46 -995.460302 0.0022 MDMin: 180 22:34:46 -995.460302 0.0016 MDMin: 181 22:34:46 -995.460303 0.0021 MDMin: 182 22:34:46 -995.460303 0.0016 MDMin: 183 22:34:47 -995.460303 0.0015 MDMin: 184 22:34:47 -995.460303 0.0024 MDMin: 185 22:34:47 -995.460304 0.0022 MDMin: 186 22:34:47 -995.460306 0.0018 MDMin: 187 22:34:47 -995.460306 0.0017 MDMin: 188 22:34:47 -995.460307 0.0022 MDMin: 189 22:34:47 -995.460308 0.0021 MDMin: 190 22:34:48 -995.460309 0.0019 MDMin: 191 22:34:48 -995.460309 0.0018 MDMin: 192 22:34:48 -995.460311 0.0022 MDMin: 193 22:34:48 -995.460311 0.0016 MDMin: 194 22:34:48 -995.460312 0.0015 MDMin: 195 22:34:48 -995.460311 0.0024 MDMin: 196 22:34:48 -995.460312 0.0022 MDMin: 197 22:34:49 -995.460314 0.0018 MDMin: 198 22:34:49 -995.460314 0.0017 MDMin: 199 22:34:49 -995.460315 0.0022 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 995.456552 Iterations: 15 Function evaluations: 30 Formation Energy: 1.25545129379 Migration Energy: 0.446270660912 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:34:53 -1948.925194 1.6263 MDMin: 1 22:34:53 -1949.121817 1.2687 MDMin: 2 22:34:53 -1949.424716 0.4664 MDMin: 3 22:34:53 -1949.542210 0.1191 MDMin: 4 22:34:54 -1949.565268 0.1010 MDMin: 5 22:34:54 -1949.577388 0.0638 MDMin: 6 22:34:54 -1949.584913 0.0589 MDMin: 7 22:34:54 -1949.588738 0.0438 MDMin: 8 22:34:55 -1949.590773 0.0388 MDMin: 9 22:34:55 -1949.592590 0.0344 MDMin: 10 22:34:55 -1949.594614 0.0292 MDMin: 11 22:34:55 -1949.596504 0.0296 MDMin: 12 22:34:56 -1949.597475 0.0279 MDMin: 13 22:34:56 -1949.597850 0.0199 MDMin: 14 22:34:56 -1949.598540 0.0177 MDMin: 15 22:34:56 -1949.599437 0.0158 MDMin: 16 22:34:56 -1949.600464 0.0141 MDMin: 17 22:34:57 -1949.601414 0.0208 MDMin: 18 22:34:57 -1949.601809 0.0195 MDMin: 19 22:34:57 -1949.601992 0.0120 MDMin: 20 22:34:57 -1949.602328 0.0113 MDMin: 21 22:34:58 -1949.602773 0.0104 MDMin: 22 22:34:58 -1949.603295 0.0092 MDMin: 23 22:34:58 -1949.603813 0.0152 MDMin: 24 22:34:59 -1949.604086 0.0162 MDMin: 25 22:34:59 -1949.604151 0.0087 MDMin: 26 22:34:59 -1949.604310 0.0071 MDMin: 27 22:35:00 -1949.604504 0.0068 MDMin: 28 22:35:00 -1949.604725 0.0080 MDMin: 29 22:35:00 -1949.604930 0.0109 MDMin: 30 22:35:00 -1949.605057 0.0092 MDMin: 31 22:35:00 -1949.605146 0.0053 MDMin: 32 22:35:01 -1949.605261 0.0050 MDMin: 33 22:35:01 -1949.605403 0.0051 MDMin: 34 22:35:01 -1949.605554 0.0069 MDMin: 35 22:35:01 -1949.605666 0.0091 MDMin: 36 22:35:02 -1949.605716 0.0056 MDMin: 37 22:35:02 -1949.605793 0.0036 MDMin: 38 22:35:02 -1949.605879 0.0050 MDMin: 39 22:35:02 -1949.605993 0.0040 MDMin: 40 22:35:03 -1949.606088 0.0063 MDMin: 41 22:35:03 -1949.606150 0.0060 MDMin: 42 22:35:03 -1949.606179 0.0031 MDMin: 43 22:35:03 -1949.606219 0.0038 MDMin: 44 22:35:03 -1949.606279 0.0030 MDMin: 45 22:35:04 -1949.606343 0.0039 MDMin: 46 22:35:04 -1949.606414 0.0062 MDMin: 47 22:35:04 -1949.606463 0.0104 MDMin: 48 22:35:05 -1949.606521 0.0053 MDMin: 49 22:35:05 -1949.606542 0.0028 MDMin: 50 22:35:05 -1949.606566 0.0028 MDMin: 51 22:35:05 -1949.606593 0.0027 MDMin: 52 22:35:05 -1949.606625 0.0033 MDMin: 53 22:35:06 -1949.606657 0.0045 MDMin: 54 22:35:06 -1949.606680 0.0037 MDMin: 55 22:35:06 -1949.606691 0.0021 MDMin: 56 22:35:06 -1949.606703 0.0025 MDMin: 57 22:35:06 -1949.606718 0.0024 MDMin: 58 22:35:06 -1949.606737 0.0030 MDMin: 59 22:35:07 -1949.606752 0.0036 MDMin: 60 22:35:07 -1949.606768 0.0021 MDMin: 61 22:35:07 -1949.606776 0.0026 MDMin: 62 22:35:07 -1949.606783 0.0019 MDMin: 63 22:35:07 -1949.606792 0.0024 MDMin: 64 22:35:08 -1949.606799 0.0022 MDMin: 65 22:35:08 -1949.606810 0.0017 MDMin: 66 22:35:08 -1949.606817 0.0027 MDMin: 67 22:35:08 -1949.606828 0.0019 MDMin: 68 22:35:09 -1949.606832 0.0022 MDMin: 69 22:35:09 -1949.606838 0.0019 MDMin: 70 22:35:09 -1949.606843 0.0023 MDMin: 71 22:35:09 -1949.606850 0.0021 MDMin: 72 22:35:10 -1949.606857 0.0023 MDMin: 73 22:35:10 -1949.606861 0.0021 MDMin: 74 22:35:10 -1949.606868 0.0015 MDMin: 75 22:35:10 -1949.606871 0.0026 MDMin: 76 22:35:10 -1949.606880 0.0020 MDMin: 77 22:35:11 -1949.606883 0.0022 MDMin: 78 22:35:11 -1949.606888 0.0018 MDMin: 79 22:35:11 -1949.606891 0.0022 MDMin: 80 22:35:11 -1949.606894 0.0025 MDMin: 81 22:35:12 -1949.606897 0.0025 MDMin: 82 22:35:12 -1949.606899 0.0023 MDMin: 83 22:35:12 -1949.606902 0.0020 MDMin: 84 22:35:12 -1949.606904 0.0037 MDMin: 85 22:35:12 -1949.606909 0.0036 MDMin: 86 22:35:13 -1949.606910 0.0064 MDMin: 87 22:35:13 -1949.606913 0.0026 MDMin: 88 22:35:13 -1949.606916 0.0032 MDMin: 89 22:35:13 -1949.606917 0.0064 MDMin: 90 22:35:13 -1949.606920 0.0022 MDMin: 91 22:35:14 -1949.606923 0.0028 MDMin: 92 22:35:14 -1949.606925 0.0014 MDMin: 93 22:35:14 -1949.606926 0.0023 MDMin: 94 22:35:14 -1949.606929 0.0018 MDMin: 95 22:35:14 -1949.606931 0.0020 MDMin: 96 22:35:15 -1949.606933 0.0016 MDMin: 97 22:35:15 -1949.606935 0.0022 MDMin: 98 22:35:15 -1949.606937 0.0014 MDMin: 99 22:35:15 -1949.606938 0.0020 MDMin: 100 22:35:16 -1949.606939 0.0015 MDMin: 101 22:35:16 -1949.606940 0.0013 MDMin: 102 22:35:16 -1949.606941 0.0023 MDMin: 103 22:35:16 -1949.606943 0.0019 MDMin: 104 22:35:16 -1949.606945 0.0019 MDMin: 105 22:35:17 -1949.606946 0.0016 MDMin: 106 22:35:17 -1949.606948 0.0021 MDMin: 107 22:35:17 -1949.606949 0.0014 MDMin: 108 22:35:17 -1949.606950 0.0020 MDMin: 109 22:35:17 -1949.606951 0.0015 MDMin: 110 22:35:18 -1949.606952 0.0019 MDMin: 111 22:35:18 -1949.606952 0.0015 MDMin: 112 22:35:18 -1949.606953 0.0013 MDMin: 113 22:35:19 -1949.606954 0.0022 MDMin: 114 22:35:19 -1949.606955 0.0020 MDMin: 115 22:35:19 -1949.606957 0.0017 MDMin: 116 22:35:19 -1949.606958 0.0016 MDMin: 117 22:35:20 -1949.606959 0.0020 MDMin: 118 22:35:20 -1949.606960 0.0014 MDMin: 119 22:35:20 -1949.606960 0.0019 MDMin: 120 22:35:20 -1949.606961 0.0015 MDMin: 121 22:35:21 -1949.606962 0.0013 MDMin: 122 22:35:21 -1949.606962 0.0022 MDMin: 123 22:35:21 -1949.606963 0.0020 MDMin: 124 22:35:21 -1949.606965 0.0017 MDMin: 125 22:35:21 -1949.606966 0.0015 MDMin: 126 22:35:22 -1949.606967 0.0020 MDMin: 127 22:35:22 -1949.606967 0.0018 MDMin: 128 22:35:22 -1949.606968 0.0017 MDMin: 129 22:35:22 -1949.606969 0.0016 MDMin: 130 22:35:22 -1949.606970 0.0020 MDMin: 131 22:35:23 -1949.606971 0.0014 MDMin: 132 22:35:23 -1949.606971 0.0020 MDMin: 133 22:35:23 -1949.606972 0.0014 MDMin: 134 22:35:23 -1949.606973 0.0013 MDMin: 135 22:35:23 -1949.606973 0.0022 MDMin: 136 22:35:24 -1949.606974 0.0020 MDMin: 137 22:35:24 -1949.606975 0.0016 MDMin: 138 22:35:24 -1949.606976 0.0015 MDMin: 139 22:35:24 -1949.606976 0.0020 MDMin: 140 22:35:24 -1949.606977 0.0019 MDMin: 141 22:35:24 -1949.606978 0.0017 MDMin: 142 22:35:25 -1949.606979 0.0016 MDMin: 143 22:35:25 -1949.606980 0.0020 MDMin: 144 22:35:25 -1949.606981 0.0014 MDMin: 145 22:35:25 -1949.606981 0.0020 MDMin: 146 22:35:25 -1949.606982 0.0014 MDMin: 147 22:35:26 -1949.606982 0.0018 MDMin: 148 22:35:26 -1949.606982 0.0015 MDMin: 149 22:35:26 -1949.606983 0.0014 MDMin: 150 22:35:26 -1949.606983 0.0021 MDMin: 151 22:35:26 -1949.606984 0.0019 MDMin: 152 22:35:27 -1949.606985 0.0017 MDMin: 153 22:35:27 -1949.606986 0.0015 MDMin: 154 22:35:27 -1949.606987 0.0020 MDMin: 155 22:35:27 -1949.606988 0.0014 MDMin: 156 22:35:27 -1949.606988 0.0019 MDMin: 157 22:35:28 -1949.606988 0.0014 MDMin: 158 22:35:28 -1949.606989 0.0018 MDMin: 159 22:35:28 -1949.606989 0.0015 MDMin: 160 22:35:28 -1949.606990 0.0014 MDMin: 161 22:35:29 -1949.606990 0.0021 MDMin: 162 22:35:29 -1949.606991 0.0019 MDMin: 163 22:35:29 -1949.606992 0.0017 MDMin: 164 22:35:29 -1949.606992 0.0015 MDMin: 165 22:35:29 -1949.606993 0.0020 MDMin: 166 22:35:30 -1949.606994 0.0014 MDMin: 167 22:35:30 -1949.606994 0.0019 MDMin: 168 22:35:30 -1949.606995 0.0015 MDMin: 169 22:35:30 -1949.606995 0.0018 MDMin: 170 22:35:30 -1949.606996 0.0015 MDMin: 171 22:35:31 -1949.606996 0.0014 MDMin: 172 22:35:31 -1949.606996 0.0021 MDMin: 173 22:35:31 -1949.606997 0.0019 MDMin: 174 22:35:31 -1949.606998 0.0017 MDMin: 175 22:35:31 -1949.606999 0.0016 MDMin: 176 22:35:32 -1949.606999 0.0020 MDMin: 177 22:35:32 -1949.607000 0.0014 MDMin: 178 22:35:32 -1949.607000 0.0019 MDMin: 179 22:35:32 -1949.607001 0.0015 MDMin: 180 22:35:32 -1949.607001 0.0018 MDMin: 181 22:35:33 -1949.607002 0.0015 MDMin: 182 22:35:33 -1949.607002 0.0014 MDMin: 183 22:35:33 -1949.607002 0.0021 MDMin: 184 22:35:33 -1949.607003 0.0019 MDMin: 185 22:35:33 -1949.607004 0.0017 MDMin: 186 22:35:34 -1949.607005 0.0016 MDMin: 187 22:35:34 -1949.607005 0.0020 MDMin: 188 22:35:34 -1949.607006 0.0014 MDMin: 189 22:35:34 -1949.607006 0.0019 MDMin: 190 22:35:35 -1949.607007 0.0015 MDMin: 191 22:35:35 -1949.607007 0.0018 MDMin: 192 22:35:35 -1949.607007 0.0015 MDMin: 193 22:35:35 -1949.607008 0.0014 MDMin: 194 22:35:35 -1949.607008 0.0021 MDMin: 195 22:35:36 -1949.607009 0.0019 MDMin: 196 22:35:36 -1949.607010 0.0017 MDMin: 197 22:35:36 -1949.607010 0.0016 MDMin: 198 22:35:36 -1949.607011 0.0020 MDMin: 199 22:35:37 -1949.607012 0.0018 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1949.603215 Iterations: 15 Function evaluations: 30 Formation Energy: 1.25090899498 Migration Energy: 0.447753124676 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:35:41 -3372.319226 1.6303 MDMin: 1 22:35:42 -3372.516687 1.2712 MDMin: 2 22:35:42 -3372.820408 0.4658 MDMin: 3 22:35:42 -3372.937832 0.1189 MDMin: 4 22:35:43 -3372.960713 0.1001 MDMin: 5 22:35:43 -3372.972903 0.0641 MDMin: 6 22:35:43 -3372.980534 0.0587 MDMin: 7 22:35:44 -3372.984385 0.0438 MDMin: 8 22:35:44 -3372.986367 0.0390 MDMin: 9 22:35:44 -3372.988184 0.0344 MDMin: 10 22:35:45 -3372.990228 0.0297 MDMin: 11 22:35:45 -3372.992166 0.0304 MDMin: 12 22:35:45 -3372.993169 0.0327 MDMin: 13 22:35:46 -3372.993480 0.0203 MDMin: 14 22:35:46 -3372.994124 0.0174 MDMin: 15 22:35:46 -3372.994932 0.0160 MDMin: 16 22:35:47 -3372.995822 0.0180 MDMin: 17 22:35:47 -3372.996552 0.0227 MDMin: 18 22:35:47 -3372.996864 0.0129 MDMin: 19 22:35:48 -3372.997190 0.0122 MDMin: 20 22:35:48 -3372.997615 0.0113 MDMin: 21 22:35:48 -3372.998107 0.0116 MDMin: 22 22:35:49 -3372.998562 0.0170 MDMin: 23 22:35:49 -3372.998802 0.0120 MDMin: 24 22:35:50 -3372.998964 0.0084 MDMin: 25 22:35:50 -3372.999197 0.0079 MDMin: 26 22:35:50 -3372.999497 0.0072 MDMin: 27 22:35:51 -3372.999836 0.0080 MDMin: 28 22:35:51 -3373.000123 0.0122 MDMin: 29 22:35:51 -3373.000232 0.0057 MDMin: 30 22:35:52 -3373.000351 0.0053 MDMin: 31 22:35:52 -3373.000513 0.0049 MDMin: 32 22:35:52 -3373.000710 0.0050 MDMin: 33 22:35:53 -3373.000914 0.0067 MDMin: 34 22:35:53 -3373.001043 0.0073 MDMin: 35 22:35:53 -3373.001101 0.0056 MDMin: 36 22:35:54 -3373.001198 0.0041 MDMin: 37 22:35:54 -3373.001317 0.0049 MDMin: 38 22:35:54 -3373.001472 0.0041 MDMin: 39 22:35:55 -3373.001624 0.0064 MDMin: 40 22:35:55 -3373.001764 0.0105 MDMin: 41 22:35:56 -3373.001841 0.0035 MDMin: 42 22:35:56 -3373.001871 0.0031 MDMin: 43 22:35:57 -3373.001921 0.0034 MDMin: 44 22:35:58 -3373.001988 0.0029 MDMin: 45 22:35:58 -3373.002068 0.0036 MDMin: 46 22:35:58 -3373.002154 0.0059 MDMin: 47 22:35:58 -3373.002229 0.0106 MDMin: 48 22:35:59 -3373.002282 0.0126 MDMin: 49 22:35:59 -3373.002341 0.0053 MDMin: 50 22:36:00 -3373.002374 0.0030 MDMin: 51 22:36:00 -3373.002411 0.0032 MDMin: 52 22:36:01 -3373.002451 0.0042 MDMin: 53 22:36:01 -3373.002491 0.0058 MDMin: 54 22:36:02 -3373.002526 0.0056 MDMin: 55 22:36:02 -3373.002548 0.0021 MDMin: 56 22:36:02 -3373.002566 0.0024 MDMin: 57 22:36:03 -3373.002586 0.0024 MDMin: 58 22:36:03 -3373.002612 0.0020 MDMin: 59 22:36:03 -3373.002632 0.0028 MDMin: 60 22:36:04 -3373.002651 0.0024 MDMin: 61 22:36:04 -3373.002660 0.0022 MDMin: 62 22:36:05 -3373.002672 0.0023 MDMin: 63 22:36:05 -3373.002687 0.0023 MDMin: 64 22:36:05 -3373.002705 0.0026 MDMin: 65 22:36:06 -3373.002719 0.0028 MDMin: 66 22:36:06 -3373.002731 0.0018 MDMin: 67 22:36:06 -3373.002740 0.0024 MDMin: 68 22:36:07 -3373.002748 0.0019 MDMin: 69 22:36:07 -3373.002759 0.0023 MDMin: 70 22:36:07 -3373.002769 0.0022 MDMin: 71 22:36:08 -3373.002780 0.0016 MDMin: 72 22:36:08 -3373.002787 0.0026 MDMin: 73 22:36:08 -3373.002796 0.0017 MDMin: 74 22:36:09 -3373.002801 0.0023 MDMin: 75 22:36:09 -3373.002810 0.0019 MDMin: 76 22:36:10 -3373.002817 0.0023 MDMin: 77 22:36:10 -3373.002825 0.0022 MDMin: 78 22:36:10 -3373.002833 0.0022 MDMin: 79 22:36:11 -3373.002839 0.0020 MDMin: 80 22:36:11 -3373.002846 0.0015 MDMin: 81 22:36:11 -3373.002850 0.0025 MDMin: 82 22:36:12 -3373.002859 0.0019 MDMin: 83 22:36:12 -3373.002862 0.0027 MDMin: 84 22:36:13 -3373.002868 0.0038 MDMin: 85 22:36:13 -3373.002872 0.0057 MDMin: 86 22:36:13 -3373.002876 0.0073 MDMin: 87 22:36:14 -3373.002880 0.0071 MDMin: 88 22:36:14 -3373.002882 0.0054 MDMin: 89 22:36:14 -3373.002886 0.0047 MDMin: 90 22:36:15 -3373.002888 0.0049 MDMin: 91 22:36:15 -3373.002892 0.0054 MDMin: 92 22:36:15 -3373.002894 0.0089 MDMin: 93 22:36:16 -3373.002898 0.0072 MDMin: 94 22:36:16 -3373.002900 0.0073 MDMin: 95 22:36:17 -3373.002903 0.0045 MDMin: 96 22:36:18 -3373.002905 0.0058 MDMin: 97 22:36:18 -3373.002909 0.0055 MDMin: 98 22:36:19 -3373.002911 0.0043 MDMin: 99 22:36:19 -3373.002913 0.0034 MDMin: 100 22:36:20 -3373.002916 0.0032 MDMin: 101 22:36:20 -3373.002918 0.0031 MDMin: 102 22:36:21 -3373.002921 0.0030 MDMin: 103 22:36:21 -3373.002922 0.0029 MDMin: 104 22:36:21 -3373.002925 0.0027 MDMin: 105 22:36:22 -3373.002926 0.0050 MDMin: 106 22:36:22 -3373.002931 0.0051 MDMin: 107 22:36:22 -3373.002932 0.0080 MDMin: 108 22:36:23 -3373.002935 0.0030 MDMin: 109 22:36:23 -3373.002937 0.0035 MDMin: 110 22:36:24 -3373.002939 0.0026 MDMin: 111 22:36:24 -3373.002941 0.0017 MDMin: 112 22:36:24 -3373.002941 0.0027 MDMin: 113 22:36:25 -3373.002945 0.0023 MDMin: 114 22:36:25 -3373.002947 0.0043 MDMin: 115 22:36:25 -3373.002949 0.0028 MDMin: 116 22:36:26 -3373.002951 0.0042 MDMin: 117 22:36:26 -3373.002953 0.0019 MDMin: 118 22:36:26 -3373.002954 0.0019 MDMin: 119 22:36:27 -3373.002956 0.0016 MDMin: 120 22:36:27 -3373.002957 0.0019 MDMin: 121 22:36:27 -3373.002958 0.0016 MDMin: 122 22:36:28 -3373.002959 0.0013 MDMin: 123 22:36:28 -3373.002960 0.0022 MDMin: 124 22:36:28 -3373.002962 0.0017 MDMin: 125 22:36:29 -3373.002964 0.0020 MDMin: 126 22:36:29 -3373.002966 0.0015 MDMin: 127 22:36:29 -3373.002967 0.0021 MDMin: 128 22:36:30 -3373.002969 0.0014 MDMin: 129 22:36:30 -3373.002970 0.0019 MDMin: 130 22:36:30 -3373.002971 0.0015 MDMin: 131 22:36:31 -3373.002972 0.0019 MDMin: 132 22:36:31 -3373.002973 0.0015 MDMin: 133 22:36:32 -3373.002973 0.0018 MDMin: 134 22:36:32 -3373.002974 0.0016 MDMin: 135 22:36:32 -3373.002975 0.0013 MDMin: 136 22:36:33 -3373.002975 0.0022 MDMin: 137 22:36:33 -3373.002977 0.0018 MDMin: 138 22:36:33 -3373.002978 0.0018 MDMin: 139 22:36:34 -3373.002980 0.0016 MDMin: 140 22:36:34 -3373.002980 0.0020 MDMin: 141 22:36:34 -3373.002982 0.0014 MDMin: 142 22:36:35 -3373.002982 0.0019 MDMin: 143 22:36:35 -3373.002983 0.0015 MDMin: 144 22:36:35 -3373.002983 0.0018 MDMin: 145 22:36:36 -3373.002984 0.0015 MDMin: 146 22:36:36 -3373.002985 0.0018 MDMin: 147 22:36:36 -3373.002985 0.0015 MDMin: 148 22:36:37 -3373.002986 0.0018 MDMin: 149 22:36:37 -3373.002987 0.0016 MDMin: 150 22:36:38 -3373.002987 0.0013 MDMin: 151 22:36:38 -3373.002987 0.0021 MDMin: 152 22:36:38 -3373.002989 0.0018 MDMin: 153 22:36:39 -3373.002990 0.0017 MDMin: 154 22:36:39 -3373.002991 0.0016 MDMin: 155 22:36:39 -3373.002991 0.0019 MDMin: 156 22:36:40 -3373.002992 0.0017 MDMin: 157 22:36:40 -3373.002993 0.0018 MDMin: 158 22:36:41 -3373.002993 0.0016 MDMin: 159 22:36:41 -3373.002995 0.0012 MDMin: 160 22:36:41 -3373.002994 0.0023 MDMin: 161 22:36:42 -3373.002995 0.0021 MDMin: 162 22:36:42 -3373.002998 0.0016 MDMin: 163 22:36:43 -3373.002998 0.0020 MDMin: 164 22:36:43 -3373.002999 0.0018 MDMin: 165 22:36:44 -3373.003000 0.0014 MDMin: 166 22:36:44 -3373.003001 0.0022 MDMin: 167 22:36:44 -3373.003002 0.0020 MDMin: 168 22:36:45 -3373.003003 0.0015 MDMin: 169 22:36:45 -3373.003004 0.0014 MDMin: 170 22:36:45 -3373.003004 0.0020 MDMin: 171 22:36:46 -3373.003005 0.0018 MDMin: 172 22:36:46 -3373.003006 0.0016 MDMin: 173 22:36:46 -3373.003006 0.0015 MDMin: 174 22:36:47 -3373.003007 0.0019 MDMin: 175 22:36:47 -3373.003007 0.0018 MDMin: 176 22:36:48 -3373.003008 0.0017 MDMin: 177 22:36:48 -3373.003008 0.0015 MDMin: 178 22:36:48 -3373.003009 0.0019 MDMin: 179 22:36:49 -3373.003010 0.0014 MDMin: 180 22:36:49 -3373.003010 0.0019 MDMin: 181 22:36:49 -3373.003010 0.0014 MDMin: 182 22:36:50 -3373.003011 0.0018 MDMin: 183 22:36:50 -3373.003011 0.0015 MDMin: 184 22:36:50 -3373.003011 0.0014 MDMin: 185 22:36:51 -3373.003011 0.0020 MDMin: 186 22:36:51 -3373.003012 0.0019 MDMin: 187 22:36:51 -3373.003013 0.0016 MDMin: 188 22:36:52 -3373.003014 0.0015 MDMin: 189 22:36:52 -3373.003014 0.0019 MDMin: 190 22:36:52 -3373.003015 0.0018 MDMin: 191 22:36:53 -3373.003015 0.0017 MDMin: 192 22:36:53 -3373.003016 0.0015 MDMin: 193 22:36:53 -3373.003016 0.0019 MDMin: 194 22:36:54 -3373.003017 0.0014 MDMin: 195 22:36:54 -3373.003017 0.0019 MDMin: 196 22:36:54 -3373.003018 0.0014 MDMin: 197 22:36:55 -3373.003018 0.0018 MDMin: 198 22:36:55 -3373.003018 0.0015 MDMin: 199 22:36:55 -3373.003018 0.0014 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3372.999197 Iterations: 15 Function evaluations: 30 Formation Energy: 1.24894603842 Migration Energy: 0.448289567776 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.44627066091220513, 1.2554512937862228] [5, 0.44775312467572803, 1.250908994979227] [6, 0.448289567775646, 1.2489460384181257] [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: [0.44627066091220513, 0.44775312467572803] Fitting Results: (array([ 0.4493085 , -0.19442148]), 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: [0.44775312467572803, 0.448289567775646] Fitting Results: (array([ 0.44902644, -0.15916444]), 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: [0.44627066091220513, 0.44775312467572803, 0.448289567775646] Fitting Results: (array([ 0.44918445, -0.18545568]), array([4.31185209e-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: [1.2554512937862228, 1.250908994979227] Fitting Results: (array([1.2461433 , 0.59571132]), 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: [1.250908994979227, 1.2489460384181257] Fitting Results: (array([1.24624967, 0.58241568]), 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: [1.2554512937862228, 1.250908994979227, 1.2489460384181257] Fitting Results: (array([1.24619008, 0.59233027]), array([6.13183369e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.44902644016564314, 0.00015997408881615518] Vacancy Formation Energy: [1.2462496695155143, 6.215707384897709e-05] FIRE Uncertainty: 1.76969815584e-05 [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" 0.44902644016564314 "source-unit" "eV" "source-std-uncert-value" 0.00015997408881615518 } "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" 3.88485926986 "source-unit" "angstrom" } "host-b" { "source-value" 3.88485926986 "source-unit" "angstrom" } "host-c" { "source-value" 3.88485926986 "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" 1.2462496695155143 "source-unit" "eV" "source-std-uncert-value" 6.215707384897709e-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" 3.88485926986 "source-unit" "angstrom" } "host-b" { "source-value" 3.88485926986 "source-unit" "angstrom" } "host-c" { "source-value" 3.88485926986 "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" -15.641698410995645 "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" 3.88485926986 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.88485926986 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.88485926986 "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" ] } } ]