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: Ag Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Ag__MO_861893969202_001 fcc [4.07540865242] 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 22:54:32 -753.562455 2.7988 MDMin: 1 22:54:32 -754.107041 1.8107 MDMin: 2 22:54:33 -754.627905 0.4236 MDMin: 3 22:54:33 -754.743810 0.4236 MDMin: 4 22:54:33 -754.791333 0.1842 MDMin: 5 22:54:33 -754.814576 0.1453 MDMin: 6 22:54:34 -754.831024 0.1033 MDMin: 7 22:54:34 -754.840170 0.1408 MDMin: 8 22:54:34 -754.848838 0.0928 MDMin: 9 22:54:34 -754.855313 0.0483 MDMin: 10 22:54:35 -754.860159 0.0451 MDMin: 11 22:54:35 -754.865205 0.0683 MDMin: 12 22:54:35 -754.868677 0.1007 MDMin: 13 22:54:35 -754.870313 0.0348 MDMin: 14 22:54:35 -754.872712 0.0326 MDMin: 15 22:54:36 -754.875799 0.0465 MDMin: 16 22:54:36 -754.878472 0.1095 MDMin: 17 22:54:36 -754.879458 0.0325 MDMin: 18 22:54:36 -754.880578 0.0289 MDMin: 19 22:54:37 -754.882166 0.0305 MDMin: 20 22:54:37 -754.883842 0.0570 MDMin: 21 22:54:37 -754.884814 0.0432 MDMin: 22 22:54:38 -754.885405 0.0237 MDMin: 23 22:54:38 -754.886397 0.0238 MDMin: 24 22:54:38 -754.887730 0.0281 MDMin: 25 22:54:38 -754.888953 0.0456 MDMin: 26 22:54:39 -754.889410 0.0207 MDMin: 27 22:54:39 -754.889875 0.0197 MDMin: 28 22:54:39 -754.890587 0.0183 MDMin: 29 22:54:39 -754.891428 0.0273 MDMin: 30 22:54:39 -754.892000 0.0383 MDMin: 31 22:54:40 -754.892228 0.0161 MDMin: 32 22:54:40 -754.892677 0.0154 MDMin: 33 22:54:40 -754.893314 0.0141 MDMin: 34 22:54:40 -754.894050 0.0168 MDMin: 35 22:54:41 -754.894541 0.0520 MDMin: 36 22:54:41 -754.894621 0.0176 MDMin: 37 22:54:41 -754.894889 0.0165 MDMin: 38 22:54:41 -754.895040 0.0111 MDMin: 39 22:54:41 -754.895261 0.0112 MDMin: 40 22:54:42 -754.895550 0.0113 MDMin: 41 22:54:42 -754.895819 0.0158 MDMin: 42 22:54:42 -754.895946 0.0101 MDMin: 43 22:54:42 -754.896058 0.0093 MDMin: 44 22:54:42 -754.896226 0.0088 MDMin: 45 22:54:43 -754.896430 0.0114 MDMin: 46 22:54:43 -754.896579 0.0152 MDMin: 47 22:54:43 -754.896641 0.0076 MDMin: 48 22:54:43 -754.896751 0.0071 MDMin: 49 22:54:44 -754.896904 0.0070 MDMin: 50 22:54:44 -754.897061 0.0131 MDMin: 51 22:54:44 -754.897124 0.0097 MDMin: 52 22:54:44 -754.897155 0.0059 MDMin: 53 22:54:44 -754.897229 0.0056 MDMin: 54 22:54:45 -754.897336 0.0053 MDMin: 55 22:54:45 -754.897454 0.0087 MDMin: 56 22:54:45 -754.897514 0.0114 MDMin: 57 22:54:45 -754.897527 0.0056 MDMin: 58 22:54:46 -754.897570 0.0063 MDMin: 59 22:54:46 -754.897602 0.0047 MDMin: 60 22:54:46 -754.897636 0.0045 MDMin: 61 22:54:46 -754.897675 0.0049 MDMin: 62 22:54:47 -754.897712 0.0059 MDMin: 63 22:54:47 -754.897738 0.0045 MDMin: 64 22:54:47 -754.897762 0.0039 MDMin: 65 22:54:47 -754.897791 0.0040 MDMin: 66 22:54:48 -754.897820 0.0051 MDMin: 67 22:54:48 -754.897842 0.0051 MDMin: 68 22:54:48 -754.897860 0.0033 MDMin: 69 22:54:48 -754.897880 0.0032 MDMin: 70 22:54:49 -754.897903 0.0040 MDMin: 71 22:54:49 -754.897921 0.0045 MDMin: 72 22:54:49 -754.897934 0.0029 MDMin: 73 22:54:49 -754.897948 0.0026 MDMin: 74 22:54:49 -754.897964 0.0031 MDMin: 75 22:54:50 -754.897980 0.0041 MDMin: 76 22:54:50 -754.897990 0.0029 MDMin: 77 22:54:50 -754.897999 0.0022 MDMin: 78 22:54:51 -754.898011 0.0023 MDMin: 79 22:54:51 -754.898024 0.0032 MDMin: 80 22:54:51 -754.898033 0.0030 MDMin: 81 22:54:51 -754.898039 0.0020 MDMin: 82 22:54:51 -754.898048 0.0019 MDMin: 83 22:54:52 -754.898058 0.0023 MDMin: 84 22:54:52 -754.898068 0.0032 MDMin: 85 22:54:52 -754.898072 0.0016 MDMin: 86 22:54:52 -754.898078 0.0016 MDMin: 87 22:54:52 -754.898086 0.0020 MDMin: 88 22:54:53 -754.898095 0.0025 MDMin: 89 22:54:53 -754.898100 0.0018 MDMin: 90 22:54:53 -754.898103 0.0014 MDMin: 91 22:54:54 -754.898109 0.0013 MDMin: 92 22:54:54 -754.898117 0.0016 MDMin: 93 22:54:54 -754.898123 0.0021 MDMin: 94 22:54:54 -754.898126 0.0012 MDMin: 95 22:54:54 -754.898130 0.0013 MDMin: 96 22:54:55 -754.898136 0.0011 MDMin: 97 22:54:55 -754.898143 0.0015 MDMin: 98 22:54:55 -754.898146 0.0010 MDMin: 99 22:54:55 -754.898148 0.0010 Optimization terminated successfully. Current function value: 754.892626 Iterations: 15 Function evaluations: 30 Formation Energy: 2.81168586784 Migration Energy: 0.933566123463 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:55:02 -1479.473194 2.8024 MDMin: 1 22:55:02 -1480.018939 1.8121 MDMin: 2 22:55:03 -1480.540197 0.4241 MDMin: 3 22:55:03 -1480.655977 0.4241 MDMin: 4 22:55:04 -1480.703391 0.1837 MDMin: 5 22:55:04 -1480.726618 0.1452 MDMin: 6 22:55:04 -1480.742892 0.1041 MDMin: 7 22:55:05 -1480.751448 0.1443 MDMin: 8 22:55:05 -1480.759975 0.0889 MDMin: 9 22:55:06 -1480.765527 0.0512 MDMin: 10 22:55:06 -1480.769796 0.0493 MDMin: 11 22:55:06 -1480.774216 0.0664 MDMin: 12 22:55:07 -1480.777087 0.1032 MDMin: 13 22:55:07 -1480.778260 0.0323 MDMin: 14 22:55:08 -1480.780350 0.0299 MDMin: 15 22:55:08 -1480.783052 0.0377 MDMin: 16 22:55:09 -1480.785554 0.0618 MDMin: 17 22:55:09 -1480.786582 0.0357 MDMin: 18 22:55:10 -1480.787414 0.0241 MDMin: 19 22:55:10 -1480.788736 0.0230 MDMin: 20 22:55:10 -1480.790390 0.0321 MDMin: 21 22:55:11 -1480.791700 0.0484 MDMin: 22 22:55:11 -1480.792225 0.0203 MDMin: 23 22:55:11 -1480.793067 0.0206 MDMin: 24 22:55:12 -1480.794239 0.0195 MDMin: 25 22:55:12 -1480.795414 0.0390 MDMin: 26 22:55:12 -1480.795965 0.0226 MDMin: 27 22:55:13 -1480.796358 0.0171 MDMin: 28 22:55:13 -1480.797038 0.0171 MDMin: 29 22:55:14 -1480.797972 0.0171 MDMin: 30 22:55:14 -1480.798883 0.0303 MDMin: 31 22:55:14 -1480.799238 0.0205 MDMin: 32 22:55:15 -1480.799520 0.0147 MDMin: 33 22:55:15 -1480.800012 0.0141 MDMin: 34 22:55:15 -1480.800675 0.0165 MDMin: 35 22:55:16 -1480.801278 0.0368 MDMin: 36 22:55:16 -1480.801495 0.0132 MDMin: 37 22:55:17 -1480.801756 0.0130 MDMin: 38 22:55:17 -1480.802153 0.0125 MDMin: 39 22:55:17 -1480.802616 0.0194 MDMin: 40 22:55:18 -1480.802918 0.0242 MDMin: 41 22:55:18 -1480.803058 0.0115 MDMin: 42 22:55:18 -1480.803328 0.0110 MDMin: 43 22:55:19 -1480.803724 0.0110 MDMin: 44 22:55:19 -1480.804205 0.0149 MDMin: 45 22:55:19 -1480.804533 0.0310 MDMin: 46 22:55:20 -1480.804606 0.0104 MDMin: 47 22:55:20 -1480.804831 0.0119 MDMin: 48 22:55:21 -1480.805034 0.0114 MDMin: 49 22:55:21 -1480.805193 0.0105 MDMin: 50 22:55:21 -1480.805354 0.0094 MDMin: 51 22:55:22 -1480.805537 0.0101 MDMin: 52 22:55:22 -1480.805716 0.0111 MDMin: 53 22:55:22 -1480.805857 0.0104 MDMin: 54 22:55:23 -1480.805979 0.0085 MDMin: 55 22:55:23 -1480.806118 0.0088 MDMin: 56 22:55:24 -1480.806268 0.0093 MDMin: 57 22:55:24 -1480.806400 0.0101 MDMin: 58 22:55:24 -1480.806501 0.0079 MDMin: 59 22:55:25 -1480.806607 0.0077 MDMin: 60 22:55:25 -1480.806729 0.0075 MDMin: 61 22:55:25 -1480.806847 0.0097 MDMin: 62 22:55:26 -1480.806936 0.0080 MDMin: 63 22:55:26 -1480.807016 0.0070 MDMin: 64 22:55:27 -1480.807110 0.0069 MDMin: 65 22:55:27 -1480.807212 0.0084 MDMin: 66 22:55:27 -1480.807299 0.0085 MDMin: 67 22:55:28 -1480.807363 0.0065 MDMin: 68 22:55:28 -1480.807433 0.0062 MDMin: 69 22:55:29 -1480.807514 0.0065 MDMin: 70 22:55:29 -1480.807592 0.0074 MDMin: 71 22:55:29 -1480.807649 0.0061 MDMin: 72 22:55:30 -1480.807700 0.0056 MDMin: 73 22:55:30 -1480.807763 0.0053 MDMin: 74 22:55:31 -1480.807831 0.0056 MDMin: 75 22:55:31 -1480.807886 0.0055 MDMin: 76 22:55:31 -1480.807928 0.0049 MDMin: 77 22:55:32 -1480.807978 0.0046 MDMin: 78 22:55:32 -1480.808039 0.0047 MDMin: 79 22:55:32 -1480.808095 0.0055 MDMin: 80 22:55:33 -1480.808134 0.0044 MDMin: 81 22:55:33 -1480.808172 0.0041 MDMin: 82 22:55:34 -1480.808221 0.0041 MDMin: 83 22:55:34 -1480.808273 0.0051 MDMin: 84 22:55:34 -1480.808314 0.0048 MDMin: 85 22:55:35 -1480.808345 0.0036 MDMin: 86 22:55:35 -1480.808383 0.0036 MDMin: 87 22:55:35 -1480.808430 0.0042 MDMin: 88 22:55:36 -1480.808472 0.0050 MDMin: 89 22:55:36 -1480.808499 0.0036 MDMin: 90 22:55:37 -1480.808527 0.0034 MDMin: 91 22:55:37 -1480.808562 0.0033 MDMin: 92 22:55:38 -1480.808598 0.0045 MDMin: 93 22:55:38 -1480.808625 0.0041 MDMin: 94 22:55:38 -1480.808645 0.0032 MDMin: 95 22:55:39 -1480.808671 0.0031 MDMin: 96 22:55:39 -1480.808702 0.0036 MDMin: 97 22:55:40 -1480.808730 0.0040 MDMin: 98 22:55:40 -1480.808748 0.0031 MDMin: 99 22:55:41 -1480.808766 0.0030 MDMin: 100 22:55:41 -1480.808790 0.0029 MDMin: 101 22:55:41 -1480.808815 0.0034 MDMin: 102 22:55:42 -1480.808833 0.0035 MDMin: 103 22:55:42 -1480.808846 0.0028 MDMin: 104 22:55:43 -1480.808863 0.0026 MDMin: 105 22:55:43 -1480.808884 0.0028 MDMin: 106 22:55:44 -1480.808903 0.0038 MDMin: 107 22:55:44 -1480.808914 0.0026 MDMin: 108 22:55:44 -1480.808926 0.0024 MDMin: 109 22:55:45 -1480.808941 0.0025 MDMin: 110 22:55:45 -1480.808958 0.0029 MDMin: 111 22:55:46 -1480.808969 0.0025 MDMin: 112 22:55:46 -1480.808977 0.0022 MDMin: 113 22:55:46 -1480.808989 0.0023 MDMin: 114 22:55:47 -1480.809004 0.0021 MDMin: 115 22:55:47 -1480.809017 0.0028 MDMin: 116 22:55:48 -1480.809024 0.0020 MDMin: 117 22:55:48 -1480.809032 0.0022 MDMin: 118 22:55:48 -1480.809044 0.0019 MDMin: 119 22:55:49 -1480.809056 0.0022 MDMin: 120 22:55:49 -1480.809064 0.0020 MDMin: 121 22:55:50 -1480.809069 0.0019 MDMin: 122 22:55:50 -1480.809077 0.0018 MDMin: 123 22:55:50 -1480.809088 0.0019 MDMin: 124 22:55:51 -1480.809098 0.0020 MDMin: 125 22:55:51 -1480.809103 0.0019 MDMin: 126 22:55:52 -1480.809108 0.0017 MDMin: 127 22:55:52 -1480.809115 0.0017 MDMin: 128 22:55:53 -1480.809124 0.0016 MDMin: 129 22:55:53 -1480.809132 0.0018 MDMin: 130 22:55:53 -1480.809136 0.0015 MDMin: 131 22:55:54 -1480.809141 0.0015 MDMin: 132 22:55:54 -1480.809148 0.0014 MDMin: 133 22:55:54 -1480.809155 0.0017 MDMin: 134 22:55:55 -1480.809159 0.0015 MDMin: 135 22:55:55 -1480.809163 0.0014 MDMin: 136 22:55:56 -1480.809168 0.0013 MDMin: 137 22:55:56 -1480.809175 0.0013 MDMin: 138 22:55:57 -1480.809181 0.0022 MDMin: 139 22:55:57 -1480.809183 0.0013 MDMin: 140 22:55:57 -1480.809187 0.0012 MDMin: 141 22:55:58 -1480.809192 0.0012 MDMin: 142 22:55:58 -1480.809197 0.0016 MDMin: 143 22:55:59 -1480.809201 0.0014 MDMin: 144 22:55:59 -1480.809203 0.0013 MDMin: 145 22:55:59 -1480.809207 0.0012 MDMin: 146 22:56:00 -1480.809212 0.0017 MDMin: 147 22:56:00 -1480.809216 0.0014 MDMin: 148 22:56:01 -1480.809219 0.0012 MDMin: 149 22:56:01 -1480.809221 0.0012 MDMin: 150 22:56:02 -1480.809225 0.0012 MDMin: 151 22:56:02 -1480.809229 0.0011 MDMin: 152 22:56:02 -1480.809232 0.0010 MDMin: 153 22:56:03 -1480.809234 0.0010 MDMin: 154 22:56:03 -1480.809237 0.0011 MDMin: 155 22:56:04 -1480.809240 0.0015 MDMin: 156 22:56:04 -1480.809244 0.0017 MDMin: 157 22:56:04 -1480.809246 0.0012 MDMin: 158 22:56:05 -1480.809248 0.0010 MDMin: 159 22:56:05 -1480.809251 0.0011 MDMin: 160 22:56:05 -1480.809254 0.0013 MDMin: 161 22:56:06 -1480.809257 0.0011 MDMin: 162 22:56:06 -1480.809259 0.0011 MDMin: 163 22:56:07 -1480.809262 0.0009 Optimization terminated successfully. Current function value: 1480.803596 Iterations: 15 Function evaluations: 30 Formation Energy: 2.81085442765 Migration Energy: 0.935749273005 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:56:14 -2562.391198 2.8032 MDMin: 1 22:56:15 -2562.937241 1.8123 MDMin: 2 22:56:16 -2563.458568 0.4243 MDMin: 3 22:56:16 -2563.574303 0.4242 MDMin: 4 22:56:17 -2563.621735 0.1839 MDMin: 5 22:56:18 -2563.644956 0.1455 MDMin: 6 22:56:18 -2563.661203 0.1042 MDMin: 7 22:56:19 -2563.669775 0.1441 MDMin: 8 22:56:19 -2563.678276 0.0887 MDMin: 9 22:56:20 -2563.683807 0.0477 MDMin: 10 22:56:21 -2563.688037 0.0439 MDMin: 11 22:56:21 -2563.692356 0.0651 MDMin: 12 22:56:22 -2563.695150 0.0850 MDMin: 13 22:56:22 -2563.696357 0.0326 MDMin: 14 22:56:23 -2563.698316 0.0300 MDMin: 15 22:56:24 -2563.700766 0.0418 MDMin: 16 22:56:24 -2563.702900 0.0608 MDMin: 17 22:56:25 -2563.703779 0.0296 MDMin: 18 22:56:25 -2563.704626 0.0234 MDMin: 19 22:56:26 -2563.705825 0.0233 MDMin: 20 22:56:27 -2563.707145 0.0321 MDMin: 21 22:56:27 -2563.707993 0.0281 MDMin: 22 22:56:28 -2563.708473 0.0191 MDMin: 23 22:56:28 -2563.709253 0.0187 MDMin: 24 22:56:29 -2563.710298 0.0216 MDMin: 25 22:56:29 -2563.711242 0.0398 MDMin: 26 22:56:30 -2563.711642 0.0174 MDMin: 27 22:56:30 -2563.712101 0.0156 MDMin: 28 22:56:31 -2563.712773 0.0161 MDMin: 29 22:56:32 -2563.713533 0.0256 MDMin: 30 22:56:32 -2563.714031 0.0232 MDMin: 31 22:56:33 -2563.714300 0.0138 MDMin: 32 22:56:33 -2563.714759 0.0136 MDMin: 33 22:56:34 -2563.715404 0.0130 MDMin: 34 22:56:35 -2563.716066 0.0225 MDMin: 35 22:56:35 -2563.716366 0.0175 MDMin: 36 22:56:36 -2563.716552 0.0117 MDMin: 37 22:56:37 -2563.716915 0.0114 MDMin: 38 22:56:37 -2563.717441 0.0110 MDMin: 39 22:56:38 -2563.718036 0.0230 MDMin: 40 22:56:38 -2563.718330 0.0240 MDMin: 41 22:56:39 -2563.718409 0.0106 MDMin: 42 22:56:40 -2563.718666 0.0108 MDMin: 43 22:56:40 -2563.718916 0.0122 MDMin: 44 22:56:41 -2563.719126 0.0105 MDMin: 45 22:56:42 -2563.719321 0.0098 MDMin: 46 22:56:42 -2563.719533 0.0095 MDMin: 47 22:56:43 -2563.719755 0.0107 MDMin: 48 22:56:44 -2563.719949 0.0095 MDMin: 49 22:56:44 -2563.720115 0.0091 MDMin: 50 22:56:45 -2563.720291 0.0088 MDMin: 51 22:56:45 -2563.720482 0.0094 MDMin: 52 22:56:46 -2563.720659 0.0087 MDMin: 53 22:56:46 -2563.720804 0.0087 MDMin: 54 22:56:47 -2563.720946 0.0080 MDMin: 55 22:56:48 -2563.721105 0.0081 MDMin: 56 22:56:48 -2563.721267 0.0079 MDMin: 57 22:56:49 -2563.721402 0.0084 MDMin: 58 22:56:50 -2563.721518 0.0074 MDMin: 59 22:56:50 -2563.721647 0.0070 MDMin: 60 22:56:51 -2563.721788 0.0073 MDMin: 61 22:56:52 -2563.721914 0.0080 MDMin: 62 22:56:52 -2563.722015 0.0069 MDMin: 63 22:56:53 -2563.722118 0.0062 MDMin: 64 22:56:53 -2563.722237 0.0066 MDMin: 65 22:56:54 -2563.722354 0.0073 MDMin: 66 22:56:55 -2563.722447 0.0064 MDMin: 67 22:56:55 -2563.722532 0.0058 MDMin: 68 22:56:56 -2563.722630 0.0060 MDMin: 69 22:56:56 -2563.722735 0.0062 MDMin: 70 22:56:57 -2563.722825 0.0059 MDMin: 71 22:56:58 -2563.722896 0.0053 MDMin: 72 22:56:59 -2563.722972 0.0055 MDMin: 73 22:56:59 -2563.723061 0.0053 MDMin: 74 22:57:00 -2563.723147 0.0054 MDMin: 75 22:57:01 -2563.723212 0.0051 MDMin: 76 22:57:02 -2563.723272 0.0050 MDMin: 77 22:57:02 -2563.723344 0.0047 MDMin: 78 22:57:03 -2563.723421 0.0050 MDMin: 79 22:57:04 -2563.723485 0.0051 MDMin: 80 22:57:04 -2563.723534 0.0047 MDMin: 81 22:57:05 -2563.723590 0.0043 MDMin: 82 22:57:05 -2563.723655 0.0045 MDMin: 83 22:57:06 -2563.723716 0.0048 MDMin: 84 22:57:07 -2563.723761 0.0043 MDMin: 85 22:57:07 -2563.723804 0.0039 MDMin: 86 22:57:08 -2563.723858 0.0040 MDMin: 87 22:57:09 -2563.723916 0.0042 MDMin: 88 22:57:09 -2563.723962 0.0040 MDMin: 89 22:57:10 -2563.723997 0.0036 MDMin: 90 22:57:11 -2563.724039 0.0038 MDMin: 91 22:57:11 -2563.724090 0.0036 MDMin: 92 22:57:12 -2563.724136 0.0037 MDMin: 93 22:57:13 -2563.724167 0.0033 MDMin: 94 22:57:13 -2563.724199 0.0034 MDMin: 95 22:57:14 -2563.724239 0.0032 MDMin: 96 22:57:15 -2563.724283 0.0033 MDMin: 97 22:57:15 -2563.724316 0.0033 MDMin: 98 22:57:16 -2563.724341 0.0031 MDMin: 99 22:57:17 -2563.724372 0.0029 MDMin: 100 22:57:17 -2563.724411 0.0031 MDMin: 101 22:57:18 -2563.724445 0.0031 MDMin: 102 22:57:19 -2563.724467 0.0029 MDMin: 103 22:57:19 -2563.724490 0.0028 MDMin: 104 22:57:20 -2563.724521 0.0028 MDMin: 105 22:57:21 -2563.724553 0.0028 MDMin: 106 22:57:21 -2563.724577 0.0029 MDMin: 107 22:57:22 -2563.724594 0.0025 MDMin: 108 22:57:23 -2563.724618 0.0026 MDMin: 109 22:57:23 -2563.724646 0.0024 MDMin: 110 22:57:24 -2563.724672 0.0029 MDMin: 111 22:57:24 -2563.724688 0.0025 MDMin: 112 22:57:25 -2563.724705 0.0025 MDMin: 113 22:57:26 -2563.724728 0.0024 MDMin: 114 22:57:26 -2563.724753 0.0026 MDMin: 115 22:57:27 -2563.724772 0.0023 MDMin: 116 22:57:27 -2563.724785 0.0023 MDMin: 117 22:57:28 -2563.724803 0.0022 MDMin: 118 22:57:29 -2563.724826 0.0023 MDMin: 119 22:57:29 -2563.724847 0.0023 MDMin: 120 22:57:30 -2563.724859 0.0023 MDMin: 121 22:57:31 -2563.724872 0.0020 MDMin: 122 22:57:31 -2563.724890 0.0021 MDMin: 123 22:57:32 -2563.724909 0.0021 MDMin: 124 22:57:33 -2563.724923 0.0022 MDMin: 125 22:57:33 -2563.724932 0.0019 MDMin: 126 22:57:34 -2563.724945 0.0020 MDMin: 127 22:57:35 -2563.724963 0.0019 MDMin: 128 22:57:35 -2563.724979 0.0021 MDMin: 129 22:57:36 -2563.724988 0.0018 MDMin: 130 22:57:37 -2563.724997 0.0019 MDMin: 131 22:57:37 -2563.725010 0.0018 MDMin: 132 22:57:38 -2563.725025 0.0019 MDMin: 133 22:57:39 -2563.725037 0.0020 MDMin: 134 22:57:39 -2563.725044 0.0018 MDMin: 135 22:57:40 -2563.725053 0.0017 MDMin: 136 22:57:40 -2563.725067 0.0017 MDMin: 137 22:57:41 -2563.725080 0.0022 MDMin: 138 22:57:41 -2563.725087 0.0015 MDMin: 139 22:57:42 -2563.725093 0.0016 MDMin: 140 22:57:42 -2563.725103 0.0018 MDMin: 141 22:57:43 -2563.725115 0.0020 MDMin: 142 22:57:44 -2563.725125 0.0022 MDMin: 143 22:57:44 -2563.725130 0.0015 MDMin: 144 22:57:45 -2563.725137 0.0015 MDMin: 145 22:57:46 -2563.725147 0.0015 MDMin: 146 22:57:46 -2563.725157 0.0018 MDMin: 147 22:57:47 -2563.725163 0.0016 MDMin: 148 22:57:47 -2563.725167 0.0015 MDMin: 149 22:57:48 -2563.725174 0.0014 MDMin: 150 22:57:49 -2563.725183 0.0014 MDMin: 151 22:57:49 -2563.725192 0.0020 MDMin: 152 22:57:50 -2563.725196 0.0014 MDMin: 153 22:57:51 -2563.725201 0.0013 MDMin: 154 22:57:51 -2563.725207 0.0013 MDMin: 155 22:57:52 -2563.725215 0.0013 MDMin: 156 22:57:53 -2563.725221 0.0017 MDMin: 157 22:57:53 -2563.725225 0.0018 MDMin: 158 22:57:54 -2563.725230 0.0013 MDMin: 159 22:57:55 -2563.725237 0.0012 MDMin: 160 22:57:55 -2563.725244 0.0019 MDMin: 161 22:57:56 -2563.725248 0.0012 MDMin: 162 22:57:56 -2563.725251 0.0012 MDMin: 163 22:57:57 -2563.725256 0.0012 MDMin: 164 22:57:58 -2563.725263 0.0012 MDMin: 165 22:57:58 -2563.725269 0.0016 MDMin: 166 22:57:59 -2563.725272 0.0011 MDMin: 167 22:58:00 -2563.725275 0.0011 MDMin: 168 22:58:00 -2563.725279 0.0011 MDMin: 169 22:58:01 -2563.725285 0.0011 MDMin: 170 22:58:02 -2563.725289 0.0011 MDMin: 171 22:58:03 -2563.725291 0.0011 MDMin: 172 22:58:03 -2563.725294 0.0010 MDMin: 173 22:58:04 -2563.725299 0.0011 MDMin: 174 22:58:04 -2563.725305 0.0012 MDMin: 175 22:58:05 -2563.725308 0.0012 MDMin: 176 22:58:06 -2563.725310 0.0009 Optimization terminated successfully. Current function value: 2563.719620 Iterations: 15 Function evaluations: 30 Formation Energy: 2.81060480367 Migration Energy: 0.938356855392 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9335661234631516, 2.8116858678424705] [5, 0.9357492730050581, 2.8108544276456087] [6, 0.9383568553921577, 2.8106048036661377] [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: [0.9335661234631516, 0.9357492730050581] Fitting Results: (array([ 0.93803979, -0.28631469]), 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: [0.9357492730050581, 0.9383568553921577] Fitting Results: (array([ 0.9419387 , -0.77367829]), 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: [0.9335661234631516, 0.9357492730050581, 0.9383568553921577] Fitting Results: (array([ 0.93975457, -0.41025025]), array([8.23907219e-07]), 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: [2.8116858678424705, 2.8108544276456087] Fitting Results: (array([2.8099821 , 0.10904134]), 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: [2.8108544276456087, 2.8106048036661377] Fitting Results: (array([2.81026191, 0.07406426]), 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: [2.8116858678424705, 2.8108544276456087, 2.8106048036661377] Fitting Results: (array([2.81010516, 0.10014674]), array([4.24364676e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9419386993304817, 0.002184162103201823] Vacancy Formation Energy: [2.810261913584447, 0.00015700335297539697] FIRE Uncertainty: 8.91225454325e-06 [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" 0.9419386993304817 "source-unit" "eV" "source-std-uncert-value" 0.002184162103201823 } "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" 4.07540865242 "source-unit" "angstrom" } "host-b" { "source-value" 4.07540865242 "source-unit" "angstrom" } "host-c" { "source-value" 4.07540865242 "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" [ "Ag" ] } } { "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" 2.810261913584447 "source-unit" "eV" "source-std-uncert-value" 0.00015700335297539697 } "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" 4.07540865242 "source-unit" "angstrom" } "host-b" { "source-value" 4.07540865242 "source-unit" "angstrom" } "host-c" { "source-value" 4.07540865242 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" -11.900202001076945 "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" 4.07540865242 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.07540865242 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.07540865242 "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" [ "Ag" ] } } ]