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: Cu EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 fcc [3.638568460941315] 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 11:45:55 -866.156876 0.9274 MDMin: 1 11:45:56 -866.230612 0.8018 MDMin: 2 11:45:57 -866.382307 0.4712 MDMin: 3 11:45:59 -866.492843 0.1326 MDMin: 4 11:46:00 -866.536909 0.1020 MDMin: 5 11:46:01 -866.547229 0.1054 MDMin: 6 11:46:02 -866.551602 0.0670 MDMin: 7 11:46:04 -866.556264 0.0369 MDMin: 8 11:46:06 -866.560019 0.0308 MDMin: 9 11:46:10 -866.564101 0.0468 MDMin: 10 11:46:11 -866.567497 0.1023 MDMin: 11 11:46:13 -866.568582 0.0604 MDMin: 12 11:46:14 -866.569444 0.0304 MDMin: 13 11:46:16 -866.570635 0.0407 MDMin: 14 11:46:18 -866.571955 0.0567 MDMin: 15 11:46:22 -866.572997 0.0780 MDMin: 16 11:46:24 -866.573512 0.0280 MDMin: 17 11:46:26 -866.574205 0.0174 MDMin: 18 11:46:27 -866.575103 0.0293 MDMin: 19 11:46:29 -866.575950 0.0420 MDMin: 20 11:46:31 -866.576454 0.0298 MDMin: 21 11:46:32 -866.576817 0.0152 MDMin: 22 11:46:34 -866.577352 0.0149 MDMin: 23 11:46:35 -866.578020 0.0155 MDMin: 24 11:46:38 -866.578615 0.0234 MDMin: 25 11:46:40 -866.578903 0.0133 MDMin: 26 11:46:42 -866.579174 0.0130 MDMin: 27 11:46:45 -866.579561 0.0120 MDMin: 28 11:46:46 -866.580003 0.0128 MDMin: 29 11:46:49 -866.580397 0.0192 MDMin: 30 11:46:50 -866.580566 0.0112 MDMin: 31 11:46:52 -866.580777 0.0102 MDMin: 32 11:46:53 -866.581057 0.0104 MDMin: 33 11:46:55 -866.581384 0.0115 MDMin: 34 11:46:56 -866.581584 0.0112 MDMin: 35 11:46:59 -866.581679 0.0088 MDMin: 36 11:47:00 -866.581831 0.0085 MDMin: 37 11:47:02 -866.582065 0.0079 MDMin: 38 11:47:04 -866.582317 0.0077 MDMin: 39 11:47:05 -866.582588 0.0125 MDMin: 40 11:47:07 -866.582670 0.0076 MDMin: 41 11:47:08 -866.582698 0.0067 MDMin: 42 11:47:11 -866.582771 0.0061 MDMin: 43 11:47:13 -866.582863 0.0062 MDMin: 44 11:47:15 -866.582970 0.0064 MDMin: 45 11:47:17 -866.583039 0.0069 MDMin: 46 11:47:19 -866.583077 0.0052 MDMin: 47 11:47:21 -866.583129 0.0051 MDMin: 48 11:47:22 -866.583200 0.0051 MDMin: 49 11:47:24 -866.583276 0.0074 MDMin: 50 11:47:24 -866.583317 0.0061 MDMin: 51 11:47:26 -866.583333 0.0042 MDMin: 52 11:47:27 -866.583366 0.0043 MDMin: 53 11:47:29 -866.583416 0.0048 MDMin: 54 11:47:31 -866.583472 0.0056 MDMin: 55 11:47:34 -866.583518 0.0090 MDMin: 56 11:47:35 -866.583529 0.0044 MDMin: 57 11:47:36 -866.583552 0.0041 MDMin: 58 11:47:37 -866.583578 0.0041 MDMin: 59 11:47:38 -866.583597 0.0041 MDMin: 60 11:47:39 -866.583610 0.0034 MDMin: 61 11:47:41 -866.583625 0.0036 MDMin: 62 11:47:43 -866.583642 0.0038 MDMin: 63 11:47:45 -866.583661 0.0038 MDMin: 64 11:47:47 -866.583672 0.0033 MDMin: 65 11:47:48 -866.583683 0.0033 MDMin: 66 11:47:50 -866.583692 0.0035 MDMin: 67 11:47:52 -866.583709 0.0037 MDMin: 68 11:47:55 -866.583719 0.0036 MDMin: 69 11:47:57 -866.583728 0.0024 MDMin: 70 11:47:59 -866.583736 0.0034 MDMin: 71 11:48:02 -866.583744 0.0033 MDMin: 72 11:48:03 -866.583756 0.0035 MDMin: 73 11:48:04 -866.583762 0.0031 MDMin: 74 11:48:06 -866.583768 0.0021 MDMin: 75 11:48:08 -866.583774 0.0034 MDMin: 76 11:48:09 -866.583781 0.0031 MDMin: 77 11:48:13 -866.583789 0.0033 MDMin: 78 11:48:14 -866.583793 0.0029 MDMin: 79 11:48:15 -866.583799 0.0018 MDMin: 80 11:48:16 -866.583803 0.0034 MDMin: 81 11:48:17 -866.583809 0.0029 MDMin: 82 11:48:19 -866.583814 0.0030 MDMin: 83 11:48:22 -866.583817 0.0028 MDMin: 84 11:48:23 -866.583822 0.0030 MDMin: 85 11:48:25 -866.583825 0.0030 MDMin: 86 11:48:26 -866.583831 0.0016 MDMin: 87 11:48:28 -866.583833 0.0032 MDMin: 88 11:48:30 -866.583838 0.0024 MDMin: 89 11:48:32 -866.583840 0.0029 MDMin: 90 11:48:33 -866.583843 0.0027 MDMin: 91 11:48:35 -866.583847 0.0030 MDMin: 92 11:48:37 -866.583850 0.0029 MDMin: 93 11:48:38 -866.583854 0.0029 MDMin: 94 11:48:39 -866.583856 0.0028 MDMin: 95 11:48:42 -866.583859 0.0016 MDMin: 96 11:48:44 -866.583860 0.0032 MDMin: 97 11:48:46 -866.583865 0.0017 MDMin: 98 11:48:47 -866.583866 0.0030 MDMin: 99 11:48:49 -866.583869 0.0020 MDMin: 100 11:48:51 -866.583872 0.0029 MDMin: 101 11:48:52 -866.583874 0.0024 MDMin: 102 11:48:54 -866.583876 0.0026 MDMin: 103 11:48:56 -866.583877 0.0025 MDMin: 104 11:48:57 -866.583879 0.0016 MDMin: 105 11:48:59 -866.583880 0.0032 MDMin: 106 11:49:00 -866.583883 0.0018 MDMin: 107 11:49:02 -866.583885 0.0031 MDMin: 108 11:49:03 -866.583887 0.0020 MDMin: 109 11:49:04 -866.583889 0.0030 MDMin: 110 11:49:05 -866.583891 0.0019 MDMin: 111 11:49:06 -866.583892 0.0026 MDMin: 112 11:49:07 -866.583893 0.0022 MDMin: 113 11:49:09 -866.583894 0.0024 MDMin: 114 11:49:11 -866.583895 0.0022 MDMin: 115 11:49:13 -866.583896 0.0024 MDMin: 116 11:49:14 -866.583897 0.0022 MDMin: 117 11:49:15 -866.583898 0.0023 MDMin: 118 11:49:16 -866.583898 0.0022 MDMin: 119 11:49:17 -866.583899 0.0023 MDMin: 120 11:49:18 -866.583900 0.0022 MDMin: 121 11:49:20 -866.583901 0.0022 MDMin: 122 11:49:22 -866.583901 0.0022 MDMin: 123 11:49:24 -866.583902 0.0022 MDMin: 124 11:49:26 -866.583903 0.0022 MDMin: 125 11:49:26 -866.583904 0.0017 MDMin: 126 11:49:27 -866.583904 0.0029 MDMin: 127 11:49:28 -866.583905 0.0023 MDMin: 128 11:49:28 -866.583907 0.0026 MDMin: 129 11:49:29 -866.583908 0.0023 MDMin: 130 11:49:30 -866.583909 0.0025 MDMin: 131 11:49:31 -866.583909 0.0021 MDMin: 132 11:49:32 -866.583910 0.0026 MDMin: 133 11:49:32 -866.583911 0.0022 MDMin: 134 11:49:34 -866.583912 0.0025 MDMin: 135 11:49:35 -866.583912 0.0022 MDMin: 136 11:49:37 -866.583913 0.0025 MDMin: 137 11:49:39 -866.583914 0.0022 MDMin: 138 11:49:40 -866.583915 0.0025 MDMin: 139 11:49:41 -866.583915 0.0022 MDMin: 140 11:49:42 -866.583916 0.0025 MDMin: 141 11:49:44 -866.583917 0.0022 MDMin: 142 11:49:45 -866.583918 0.0025 MDMin: 143 11:49:46 -866.583918 0.0022 MDMin: 144 11:49:47 -866.583919 0.0025 MDMin: 145 11:49:48 -866.583919 0.0022 MDMin: 146 11:49:50 -866.583920 0.0025 MDMin: 147 11:49:51 -866.583921 0.0022 MDMin: 148 11:49:52 -866.583921 0.0025 MDMin: 149 11:49:53 -866.583922 0.0022 MDMin: 150 11:49:54 -866.583923 0.0025 MDMin: 151 11:49:55 -866.583924 0.0017 MDMin: 152 11:49:56 -866.583924 0.0024 MDMin: 153 11:49:57 -866.583924 0.0020 MDMin: 154 11:49:58 -866.583925 0.0027 MDMin: 155 11:49:59 -866.583925 0.0023 MDMin: 156 11:50:00 -866.583927 0.0015 MDMin: 157 11:50:01 -866.583927 0.0033 MDMin: 158 11:50:02 -866.583928 0.0028 MDMin: 159 11:50:03 -866.583929 0.0017 MDMin: 160 11:50:04 -866.583931 0.0033 MDMin: 161 11:50:05 -866.583931 0.0027 MDMin: 162 11:50:06 -866.583933 0.0016 MDMin: 163 11:50:07 -866.583933 0.0033 MDMin: 164 11:50:08 -866.583934 0.0028 MDMin: 165 11:50:09 -866.583936 0.0017 MDMin: 166 11:50:11 -866.583937 0.0033 MDMin: 167 11:50:12 -866.583938 0.0028 MDMin: 168 11:50:13 -866.583939 0.0022 MDMin: 169 11:50:14 -866.583940 0.0019 MDMin: 170 11:50:15 -866.583940 0.0022 MDMin: 171 11:50:16 -866.583940 0.0020 MDMin: 172 11:50:17 -866.583941 0.0021 MDMin: 173 11:50:18 -866.583941 0.0020 MDMin: 174 11:50:19 -866.583941 0.0020 MDMin: 175 11:50:19 -866.583941 0.0020 MDMin: 176 11:50:20 -866.583942 0.0020 MDMin: 177 11:50:21 -866.583942 0.0020 MDMin: 178 11:50:22 -866.583942 0.0020 MDMin: 179 11:50:23 -866.583943 0.0020 MDMin: 180 11:50:24 -866.583943 0.0020 MDMin: 181 11:50:25 -866.583943 0.0020 MDMin: 182 11:50:26 -866.583943 0.0020 MDMin: 183 11:50:26 -866.583944 0.0020 MDMin: 184 11:50:27 -866.583944 0.0020 MDMin: 185 11:50:28 -866.583944 0.0020 MDMin: 186 11:50:28 -866.583945 0.0020 MDMin: 187 11:50:29 -866.583945 0.0020 MDMin: 188 11:50:30 -866.583945 0.0020 MDMin: 189 11:50:31 -866.583946 0.0020 MDMin: 190 11:50:32 -866.583946 0.0020 MDMin: 191 11:50:33 -866.583946 0.0017 MDMin: 192 11:50:34 -866.583946 0.0028 MDMin: 193 11:50:35 -866.583947 0.0023 MDMin: 194 11:50:35 -866.583948 0.0023 MDMin: 195 11:50:36 -866.583948 0.0017 MDMin: 196 11:50:37 -866.583949 0.0022 MDMin: 197 11:50:38 -866.583949 0.0019 MDMin: 198 11:50:38 -866.583949 0.0021 MDMin: 199 11:50:39 -866.583950 0.0020 MDMin: 200 11:50:40 -866.583950 0.0020 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 866.578400 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2519289303769483 Migration Energy: 0.8686150854721291 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:50:49 -1697.382737 0.9262 MDMin: 1 11:50:50 -1697.456405 0.8009 MDMin: 2 11:50:51 -1697.608037 0.4713 MDMin: 3 11:50:53 -1697.718739 0.1331 MDMin: 4 11:50:54 -1697.763001 0.1018 MDMin: 5 11:50:55 -1697.773243 0.1059 MDMin: 6 11:50:56 -1697.777227 0.0709 MDMin: 7 11:50:57 -1697.781785 0.0362 MDMin: 8 11:50:58 -1697.785267 0.0305 MDMin: 9 11:50:59 -1697.788919 0.0481 MDMin: 10 11:51:00 -1697.791738 0.1165 MDMin: 11 11:51:01 -1697.792481 0.0403 MDMin: 12 11:51:02 -1697.793431 0.0315 MDMin: 13 11:51:03 -1697.794518 0.0532 MDMin: 14 11:51:04 -1697.795504 0.0607 MDMin: 15 11:51:04 -1697.796130 0.0420 MDMin: 16 11:51:05 -1697.796684 0.0290 MDMin: 17 11:51:06 -1697.797373 0.0228 MDMin: 18 11:51:06 -1697.798145 0.0369 MDMin: 19 11:51:07 -1697.798773 0.0372 MDMin: 20 11:51:08 -1697.799203 0.0205 MDMin: 21 11:51:09 -1697.799670 0.0142 MDMin: 22 11:51:09 -1697.800244 0.0163 MDMin: 23 11:51:10 -1697.800808 0.0226 MDMin: 24 11:51:11 -1697.801232 0.0183 MDMin: 25 11:51:12 -1697.801546 0.0117 MDMin: 26 11:51:13 -1697.801939 0.0120 MDMin: 27 11:51:14 -1697.802396 0.0124 MDMin: 28 11:51:15 -1697.802847 0.0158 MDMin: 29 11:51:15 -1697.803126 0.0115 MDMin: 30 11:51:16 -1697.803369 0.0106 MDMin: 31 11:51:17 -1697.803686 0.0098 MDMin: 32 11:51:18 -1697.804072 0.0109 MDMin: 33 11:51:19 -1697.804388 0.0141 MDMin: 34 11:51:19 -1697.804581 0.0098 MDMin: 35 11:51:20 -1697.804785 0.0087 MDMin: 36 11:51:20 -1697.805048 0.0092 MDMin: 37 11:51:21 -1697.805350 0.0100 MDMin: 38 11:51:22 -1697.805563 0.0100 MDMin: 39 11:51:23 -1697.805700 0.0078 MDMin: 40 11:51:23 -1697.805876 0.0080 MDMin: 41 11:51:24 -1697.806097 0.0074 MDMin: 42 11:51:25 -1697.806341 0.0088 MDMin: 43 11:51:26 -1697.806486 0.0089 MDMin: 44 11:51:27 -1697.806582 0.0071 MDMin: 45 11:51:27 -1697.806720 0.0066 MDMin: 46 11:51:28 -1697.806907 0.0069 MDMin: 47 11:51:29 -1697.807113 0.0090 MDMin: 48 11:51:29 -1697.807235 0.0081 MDMin: 49 11:51:30 -1697.807291 0.0060 MDMin: 50 11:51:31 -1697.807392 0.0058 MDMin: 51 11:51:31 -1697.807543 0.0056 MDMin: 52 11:51:32 -1697.807726 0.0064 MDMin: 53 11:51:32 -1697.807927 0.0101 MDMin: 54 11:51:33 -1697.808063 0.0158 MDMin: 55 11:51:33 -1697.808087 0.0098 MDMin: 56 11:51:34 -1697.808149 0.0053 MDMin: 57 11:51:34 -1697.808189 0.0045 MDMin: 58 11:51:35 -1697.808247 0.0045 MDMin: 59 11:51:35 -1697.808333 0.0047 MDMin: 60 11:51:36 -1697.808426 0.0067 MDMin: 61 11:51:36 -1697.808488 0.0085 MDMin: 62 11:51:37 -1697.808508 0.0039 MDMin: 63 11:51:38 -1697.808549 0.0040 MDMin: 64 11:51:38 -1697.808609 0.0043 MDMin: 65 11:51:39 -1697.808666 0.0064 MDMin: 66 11:51:40 -1697.808703 0.0055 MDMin: 67 11:51:40 -1697.808724 0.0037 MDMin: 68 11:51:41 -1697.808755 0.0036 MDMin: 69 11:51:42 -1697.808801 0.0042 MDMin: 70 11:51:43 -1697.808847 0.0067 MDMin: 71 11:51:43 -1697.808879 0.0083 MDMin: 72 11:51:44 -1697.808893 0.0030 MDMin: 73 11:51:44 -1697.808915 0.0038 MDMin: 74 11:51:44 -1697.808950 0.0039 MDMin: 75 11:51:45 -1697.808991 0.0048 MDMin: 76 11:51:45 -1697.809024 0.0046 MDMin: 77 11:51:46 -1697.809037 0.0034 MDMin: 78 11:51:46 -1697.809056 0.0035 MDMin: 79 11:51:47 -1697.809080 0.0040 MDMin: 80 11:51:48 -1697.809112 0.0048 MDMin: 81 11:51:48 -1697.809136 0.0048 MDMin: 82 11:51:49 -1697.809147 0.0032 MDMin: 83 11:51:50 -1697.809161 0.0033 MDMin: 84 11:51:50 -1697.809175 0.0036 MDMin: 85 11:51:51 -1697.809197 0.0024 MDMin: 86 11:51:51 -1697.809208 0.0034 MDMin: 87 11:51:52 -1697.809216 0.0027 MDMin: 88 11:51:52 -1697.809226 0.0030 MDMin: 89 11:51:52 -1697.809240 0.0037 MDMin: 90 11:51:53 -1697.809254 0.0042 MDMin: 91 11:51:53 -1697.809270 0.0029 MDMin: 92 11:51:54 -1697.809275 0.0035 MDMin: 93 11:51:54 -1697.809282 0.0026 MDMin: 94 11:51:55 -1697.809290 0.0034 MDMin: 95 11:51:55 -1697.809300 0.0034 MDMin: 96 11:51:56 -1697.809309 0.0017 MDMin: 97 11:51:56 -1697.809313 0.0032 MDMin: 98 11:51:57 -1697.809319 0.0025 MDMin: 99 11:51:57 -1697.809324 0.0032 MDMin: 100 11:51:58 -1697.809332 0.0032 MDMin: 101 11:51:58 -1697.809339 0.0032 MDMin: 102 11:51:59 -1697.809344 0.0027 MDMin: 103 11:51:59 -1697.809349 0.0029 MDMin: 104 11:52:00 -1697.809353 0.0030 MDMin: 105 11:52:00 -1697.809360 0.0032 MDMin: 106 11:52:01 -1697.809364 0.0031 MDMin: 107 11:52:01 -1697.809369 0.0016 MDMin: 108 11:52:02 -1697.809372 0.0031 MDMin: 109 11:52:03 -1697.809378 0.0026 MDMin: 110 11:52:04 -1697.809380 0.0029 MDMin: 111 11:52:05 -1697.809385 0.0027 MDMin: 112 11:52:06 -1697.809388 0.0029 MDMin: 113 11:52:06 -1697.809391 0.0027 MDMin: 114 11:52:07 -1697.809394 0.0028 MDMin: 115 11:52:07 -1697.809397 0.0027 MDMin: 116 11:52:08 -1697.809400 0.0028 MDMin: 117 11:52:08 -1697.809403 0.0027 MDMin: 118 11:52:09 -1697.809406 0.0028 MDMin: 119 11:52:10 -1697.809408 0.0027 MDMin: 120 11:52:10 -1697.809412 0.0027 MDMin: 121 11:52:11 -1697.809414 0.0027 MDMin: 122 11:52:12 -1697.809417 0.0027 MDMin: 123 11:52:12 -1697.809419 0.0027 MDMin: 124 11:52:13 -1697.809422 0.0027 MDMin: 125 11:52:13 -1697.809423 0.0027 MDMin: 126 11:52:14 -1697.809427 0.0015 MDMin: 127 11:52:14 -1697.809427 0.0031 MDMin: 128 11:52:15 -1697.809431 0.0017 MDMin: 129 11:52:15 -1697.809432 0.0029 MDMin: 130 11:52:16 -1697.809435 0.0019 MDMin: 131 11:52:16 -1697.809436 0.0029 MDMin: 132 11:52:17 -1697.809439 0.0016 MDMin: 133 11:52:17 -1697.809439 0.0030 MDMin: 134 11:52:17 -1697.809442 0.0018 MDMin: 135 11:52:18 -1697.809444 0.0029 MDMin: 136 11:52:18 -1697.809446 0.0022 MDMin: 137 11:52:19 -1697.809446 0.0026 MDMin: 138 11:52:20 -1697.809448 0.0024 MDMin: 139 11:52:20 -1697.809449 0.0026 MDMin: 140 11:52:21 -1697.809451 0.0025 MDMin: 141 11:52:21 -1697.809452 0.0026 MDMin: 142 11:52:22 -1697.809454 0.0025 MDMin: 143 11:52:23 -1697.809455 0.0025 MDMin: 144 11:52:23 -1697.809456 0.0025 MDMin: 145 11:52:24 -1697.809457 0.0025 MDMin: 146 11:52:24 -1697.809459 0.0024 MDMin: 147 11:52:25 -1697.809459 0.0024 MDMin: 148 11:52:25 -1697.809461 0.0024 MDMin: 149 11:52:26 -1697.809462 0.0024 MDMin: 150 11:52:26 -1697.809463 0.0016 MDMin: 151 11:52:27 -1697.809463 0.0032 MDMin: 152 11:52:28 -1697.809465 0.0019 MDMin: 153 11:52:28 -1697.809466 0.0031 MDMin: 154 11:52:29 -1697.809468 0.0019 MDMin: 155 11:52:29 -1697.809469 0.0030 MDMin: 156 11:52:30 -1697.809471 0.0020 MDMin: 157 11:52:30 -1697.809472 0.0029 MDMin: 158 11:52:30 -1697.809473 0.0021 MDMin: 159 11:52:31 -1697.809474 0.0029 MDMin: 160 11:52:31 -1697.809475 0.0021 MDMin: 161 11:52:32 -1697.809476 0.0028 MDMin: 162 11:52:32 -1697.809477 0.0021 MDMin: 163 11:52:33 -1697.809478 0.0028 MDMin: 164 11:52:34 -1697.809479 0.0021 MDMin: 165 11:52:34 -1697.809480 0.0027 MDMin: 166 11:52:35 -1697.809481 0.0022 MDMin: 167 11:52:36 -1697.809481 0.0027 MDMin: 168 11:52:36 -1697.809482 0.0022 MDMin: 169 11:52:37 -1697.809483 0.0027 MDMin: 170 11:52:38 -1697.809484 0.0022 MDMin: 171 11:52:38 -1697.809484 0.0026 MDMin: 172 11:52:39 -1697.809485 0.0022 MDMin: 173 11:52:39 -1697.809485 0.0026 MDMin: 174 11:52:40 -1697.809486 0.0022 MDMin: 175 11:52:41 -1697.809487 0.0026 MDMin: 176 11:52:42 -1697.809488 0.0017 MDMin: 177 11:52:42 -1697.809488 0.0025 MDMin: 178 11:52:43 -1697.809489 0.0019 MDMin: 179 11:52:43 -1697.809489 0.0023 MDMin: 180 11:52:44 -1697.809489 0.0021 MDMin: 181 11:52:45 -1697.809490 0.0022 MDMin: 182 11:52:46 -1697.809490 0.0021 MDMin: 183 11:52:46 -1697.809490 0.0022 MDMin: 184 11:52:47 -1697.809491 0.0021 MDMin: 185 11:52:47 -1697.809491 0.0021 MDMin: 186 11:52:48 -1697.809491 0.0021 MDMin: 187 11:52:49 -1697.809492 0.0021 MDMin: 188 11:52:49 -1697.809492 0.0021 MDMin: 189 11:52:50 -1697.809493 0.0021 MDMin: 190 11:52:50 -1697.809493 0.0021 MDMin: 191 11:52:51 -1697.809493 0.0017 MDMin: 192 11:52:51 -1697.809493 0.0029 MDMin: 193 11:52:52 -1697.809494 0.0023 MDMin: 194 11:52:52 -1697.809495 0.0024 MDMin: 195 11:52:53 -1697.809496 0.0017 MDMin: 196 11:52:53 -1697.809496 0.0024 MDMin: 197 11:52:54 -1697.809496 0.0019 MDMin: 198 11:52:55 -1697.809496 0.0028 MDMin: 199 11:52:56 -1697.809497 0.0024 MDMin: 200 11:52:56 -1697.809498 0.0023 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1697.803918 Iterations: 15 Function evaluations: 30 Formation Energy: 1.251348060598957 Migration Energy: 0.8693340905572313 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:52:59 -2937.407730 0.9268 MDMin: 1 11:53:00 -2937.481471 0.8013 MDMin: 2 11:53:01 -2937.633230 0.4715 MDMin: 3 11:53:02 -2937.744047 0.1332 MDMin: 4 11:53:02 -2937.788366 0.1021 MDMin: 5 11:53:03 -2937.798621 0.1063 MDMin: 6 11:53:04 -2937.802596 0.0714 MDMin: 7 11:53:04 -2937.807165 0.0361 MDMin: 8 11:53:05 -2937.810637 0.0305 MDMin: 9 11:53:06 -2937.814251 0.0483 MDMin: 10 11:53:06 -2937.816975 0.1174 MDMin: 11 11:53:07 -2937.817644 0.0400 MDMin: 12 11:53:08 -2937.818598 0.0302 MDMin: 13 11:53:09 -2937.819638 0.0536 MDMin: 14 11:53:09 -2937.820514 0.0561 MDMin: 15 11:53:10 -2937.821045 0.0345 MDMin: 16 11:53:10 -2937.821572 0.0273 MDMin: 17 11:53:11 -2937.822215 0.0230 MDMin: 18 11:53:12 -2937.822891 0.0364 MDMin: 19 11:53:12 -2937.823398 0.0312 MDMin: 20 11:53:13 -2937.823770 0.0170 MDMin: 21 11:53:14 -2937.824202 0.0137 MDMin: 22 11:53:15 -2937.824718 0.0164 MDMin: 23 11:53:15 -2937.825195 0.0228 MDMin: 24 11:53:16 -2937.825530 0.0158 MDMin: 25 11:53:17 -2937.825810 0.0106 MDMin: 26 11:53:18 -2937.826164 0.0109 MDMin: 27 11:53:19 -2937.826562 0.0119 MDMin: 28 11:53:20 -2937.826931 0.0151 MDMin: 29 11:53:20 -2937.827158 0.0093 MDMin: 30 11:53:21 -2937.827386 0.0094 MDMin: 31 11:53:22 -2937.827676 0.0086 MDMin: 32 11:53:23 -2937.828011 0.0099 MDMin: 33 11:53:24 -2937.828264 0.0117 MDMin: 34 11:53:25 -2937.828431 0.0084 MDMin: 35 11:53:25 -2937.828629 0.0075 MDMin: 36 11:53:26 -2937.828881 0.0081 MDMin: 37 11:53:27 -2937.829156 0.0097 MDMin: 38 11:53:27 -2937.829334 0.0085 MDMin: 39 11:53:28 -2937.829462 0.0067 MDMin: 40 11:53:29 -2937.829634 0.0069 MDMin: 41 11:53:29 -2937.829853 0.0064 MDMin: 42 11:53:30 -2937.830085 0.0080 MDMin: 43 11:53:31 -2937.830222 0.0077 MDMin: 44 11:53:32 -2937.830321 0.0061 MDMin: 45 11:53:33 -2937.830459 0.0057 MDMin: 46 11:53:33 -2937.830650 0.0061 MDMin: 47 11:53:34 -2937.830852 0.0087 MDMin: 48 11:53:35 -2937.830975 0.0069 MDMin: 49 11:53:36 -2937.831040 0.0052 MDMin: 50 11:53:36 -2937.831152 0.0051 MDMin: 51 11:53:37 -2937.831314 0.0050 MDMin: 52 11:53:37 -2937.831510 0.0059 MDMin: 53 11:53:38 -2937.831687 0.0141 MDMin: 54 11:53:39 -2937.831744 0.0047 MDMin: 55 11:53:40 -2937.831822 0.0043 MDMin: 56 11:53:40 -2937.831935 0.0045 MDMin: 57 11:53:41 -2937.832074 0.0052 MDMin: 58 11:53:42 -2937.832191 0.0082 MDMin: 59 11:53:43 -2937.832235 0.0040 MDMin: 60 11:53:43 -2937.832299 0.0039 MDMin: 61 11:53:44 -2937.832389 0.0043 MDMin: 62 11:53:44 -2937.832497 0.0095 MDMin: 63 11:53:45 -2937.832568 0.0131 MDMin: 64 11:53:46 -2937.832596 0.0036 MDMin: 65 11:53:47 -2937.832652 0.0039 MDMin: 66 11:53:47 -2937.832729 0.0042 MDMin: 67 11:53:48 -2937.832825 0.0069 MDMin: 68 11:53:48 -2937.832897 0.0129 MDMin: 69 11:53:49 -2937.832920 0.0036 MDMin: 70 11:53:49 -2937.832967 0.0037 MDMin: 71 11:53:50 -2937.833028 0.0041 MDMin: 72 11:53:51 -2937.833101 0.0051 MDMin: 73 11:53:52 -2937.833149 0.0067 MDMin: 74 11:53:52 -2937.833170 0.0029 MDMin: 75 11:53:53 -2937.833208 0.0036 MDMin: 76 11:53:54 -2937.833257 0.0040 MDMin: 77 11:53:55 -2937.833320 0.0048 MDMin: 78 11:53:56 -2937.833365 0.0044 MDMin: 79 11:53:56 -2937.833383 0.0032 MDMin: 80 11:53:57 -2937.833414 0.0035 MDMin: 81 11:53:57 -2937.833452 0.0039 MDMin: 82 11:53:58 -2937.833504 0.0048 MDMin: 83 11:53:58 -2937.833544 0.0054 MDMin: 84 11:53:58 -2937.833563 0.0031 MDMin: 85 11:53:59 -2937.833585 0.0023 MDMin: 86 11:53:59 -2937.833611 0.0036 MDMin: 87 11:53:59 -2937.833643 0.0036 MDMin: 88 11:54:00 -2937.833668 0.0035 MDMin: 89 11:54:00 -2937.833681 0.0027 MDMin: 90 11:54:01 -2937.833700 0.0032 MDMin: 91 11:54:01 -2937.833722 0.0035 MDMin: 92 11:54:02 -2937.833750 0.0039 MDMin: 93 11:54:02 -2937.833768 0.0034 MDMin: 94 11:54:03 -2937.833781 0.0022 MDMin: 95 11:54:03 -2937.833796 0.0033 MDMin: 96 11:54:04 -2937.833815 0.0033 MDMin: 97 11:54:05 -2937.833836 0.0047 MDMin: 98 11:54:05 -2937.833848 0.0043 MDMin: 99 11:54:06 -2937.833858 0.0020 MDMin: 100 11:54:07 -2937.833869 0.0033 MDMin: 101 11:54:07 -2937.833886 0.0032 MDMin: 102 11:54:08 -2937.833901 0.0040 MDMin: 103 11:54:09 -2937.833911 0.0026 MDMin: 104 11:54:09 -2937.833919 0.0029 MDMin: 105 11:54:10 -2937.833929 0.0030 MDMin: 106 11:54:10 -2937.833943 0.0033 MDMin: 107 11:54:11 -2937.833955 0.0032 MDMin: 108 11:54:12 -2937.833965 0.0020 MDMin: 109 11:54:13 -2937.833971 0.0031 MDMin: 110 11:54:14 -2937.833982 0.0029 MDMin: 111 11:54:15 -2937.833992 0.0033 MDMin: 112 11:54:16 -2937.834002 0.0030 MDMin: 113 11:54:16 -2937.834010 0.0027 MDMin: 114 11:54:17 -2937.834017 0.0028 MDMin: 115 11:54:18 -2937.834026 0.0030 MDMin: 116 11:54:19 -2937.834034 0.0031 MDMin: 117 11:54:19 -2937.834043 0.0029 MDMin: 118 11:54:20 -2937.834048 0.0027 MDMin: 119 11:54:21 -2937.834056 0.0028 MDMin: 120 11:54:21 -2937.834062 0.0030 MDMin: 121 11:54:22 -2937.834071 0.0031 MDMin: 122 11:54:23 -2937.834076 0.0029 MDMin: 123 11:54:24 -2937.834083 0.0017 MDMin: 124 11:54:24 -2937.834087 0.0031 MDMin: 125 11:54:25 -2937.834095 0.0028 MDMin: 126 11:54:26 -2937.834100 0.0030 MDMin: 127 11:54:26 -2937.834106 0.0027 MDMin: 128 11:54:27 -2937.834111 0.0029 MDMin: 129 11:54:28 -2937.834117 0.0029 MDMin: 130 11:54:28 -2937.834122 0.0029 MDMin: 131 11:54:29 -2937.834127 0.0029 MDMin: 132 11:54:30 -2937.834132 0.0028 MDMin: 133 11:54:31 -2937.834137 0.0028 MDMin: 134 11:54:31 -2937.834141 0.0028 MDMin: 135 11:54:32 -2937.834145 0.0028 MDMin: 136 11:54:33 -2937.834150 0.0028 MDMin: 137 11:54:33 -2937.834154 0.0027 MDMin: 138 11:54:34 -2937.834157 0.0028 MDMin: 139 11:54:34 -2937.834161 0.0028 MDMin: 140 11:54:35 -2937.834165 0.0028 MDMin: 141 11:54:36 -2937.834169 0.0028 MDMin: 142 11:54:36 -2937.834173 0.0028 MDMin: 143 11:54:37 -2937.834176 0.0028 MDMin: 144 11:54:37 -2937.834179 0.0028 MDMin: 145 11:54:38 -2937.834183 0.0028 MDMin: 146 11:54:39 -2937.834186 0.0028 MDMin: 147 11:54:39 -2937.834189 0.0028 MDMin: 148 11:54:40 -2937.834193 0.0028 MDMin: 149 11:54:41 -2937.834196 0.0027 MDMin: 150 11:54:41 -2937.834198 0.0027 MDMin: 151 11:54:42 -2937.834201 0.0027 MDMin: 152 11:54:42 -2937.834204 0.0027 MDMin: 153 11:54:43 -2937.834207 0.0027 MDMin: 154 11:54:44 -2937.834209 0.0027 MDMin: 155 11:54:44 -2937.834211 0.0027 MDMin: 156 11:54:45 -2937.834214 0.0027 MDMin: 157 11:54:46 -2937.834216 0.0027 MDMin: 158 11:54:46 -2937.834218 0.0027 MDMin: 159 11:54:47 -2937.834221 0.0027 MDMin: 160 11:54:48 -2937.834223 0.0027 MDMin: 161 11:54:48 -2937.834225 0.0027 MDMin: 162 11:54:49 -2937.834227 0.0027 MDMin: 163 11:54:50 -2937.834230 0.0027 MDMin: 164 11:54:51 -2937.834231 0.0027 MDMin: 165 11:54:51 -2937.834234 0.0027 MDMin: 166 11:54:52 -2937.834235 0.0027 MDMin: 167 11:54:53 -2937.834238 0.0027 MDMin: 168 11:54:53 -2937.834239 0.0026 MDMin: 169 11:54:54 -2937.834241 0.0014 MDMin: 170 11:54:54 -2937.834242 0.0032 MDMin: 171 11:54:55 -2937.834245 0.0016 MDMin: 172 11:54:55 -2937.834246 0.0029 MDMin: 173 11:54:56 -2937.834248 0.0019 MDMin: 174 11:54:56 -2937.834249 0.0028 MDMin: 175 11:54:57 -2937.834251 0.0016 MDMin: 176 11:54:57 -2937.834252 0.0031 MDMin: 177 11:54:58 -2937.834254 0.0018 MDMin: 178 11:54:59 -2937.834256 0.0029 MDMin: 179 11:54:59 -2937.834257 0.0022 MDMin: 180 11:55:00 -2937.834258 0.0026 MDMin: 181 11:55:01 -2937.834260 0.0024 MDMin: 182 11:55:01 -2937.834261 0.0026 MDMin: 183 11:55:02 -2937.834262 0.0025 MDMin: 184 11:55:03 -2937.834264 0.0026 MDMin: 185 11:55:04 -2937.834265 0.0025 MDMin: 186 11:55:04 -2937.834266 0.0025 MDMin: 187 11:55:05 -2937.834267 0.0025 MDMin: 188 11:55:05 -2937.834269 0.0025 MDMin: 189 11:55:06 -2937.834269 0.0025 MDMin: 190 11:55:06 -2937.834271 0.0025 MDMin: 191 11:55:06 -2937.834272 0.0025 MDMin: 192 11:55:07 -2937.834273 0.0015 MDMin: 193 11:55:08 -2937.834273 0.0033 MDMin: 194 11:55:08 -2937.834275 0.0017 MDMin: 195 11:55:09 -2937.834276 0.0032 MDMin: 196 11:55:09 -2937.834278 0.0017 MDMin: 197 11:55:10 -2937.834279 0.0032 MDMin: 198 11:55:10 -2937.834281 0.0019 MDMin: 199 11:55:11 -2937.834282 0.0031 MDMin: 200 11:55:11 -2937.834283 0.0020 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2937.828690 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2510939207936644 Migration Energy: 0.8699753002997568 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8686150854721291, 1.2519289303769483] [5, 0.8693340905572313, 1.251348060598957] [6, 0.8699753002997568, 1.2510939207936644] [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: [0.8686150854721291, 0.8693340905572313] Fitting Results: (array([ 0.87008846, -0.09429575]), 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: [0.8693340905572313, 0.8699753002997568] Fitting Results: (array([ 0.87085608, -0.19024904]), 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: [0.8686150854721291, 0.8693340905572313, 0.8699753002997568] Fitting Results: (array([ 0.87042607, -0.11869647]), array([3.19368388e-08]), 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: [1.2519289303769483, 1.251348060598957] Fitting Results: (array([1.25073862, 0.07617964]), 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: [1.251348060598957, 1.2510939207936644] Fitting Results: (array([1.25074483, 0.07540412]), 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: [1.2519289303769483, 1.251348060598957, 1.2510939207936644] Fitting Results: (array([1.25074135, 0.07598243]), array([2.08623725e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8708560829131162, 0.00043001583424917555] Vacancy Formation Energy: [1.2507448276545265, 3.47552432811149e-06] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.8708560829131162 "source-unit" "eV" "source-std-uncert-value" 0.00043001583424917555 } "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" 3.638568460941315 "source-unit" "angstrom" } "host-b" { "source-value" 3.638568460941315 "source-unit" "angstrom" } "host-c" { "source-value" 3.638568460941315 "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" [ "Cu" ] } } { "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" 1.2507448276545265 "source-unit" "eV" "source-std-uncert-value" 3.47552432811149e-06 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.638568460941315 "source-unit" "angstrom" } "host-b" { "source-value" 3.638568460941315 "source-unit" "angstrom" } "host-c" { "source-value" 3.638568460941315 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.6266501028008 "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" 3.638568460941315 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.638568460941315 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.638568460941315 "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" [ "Cu" ] } } ]