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 Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ag__MO_861893969202_004 fcc [4.075408697128296] 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 12:06:55 -753.562809 2.7981 MDMin: 1 12:06:55 -754.107194 1.8103 MDMin: 2 12:06:56 -754.627904 0.4234 MDMin: 3 12:06:56 -754.743822 0.4235 MDMin: 4 12:06:56 -754.791321 0.1843 MDMin: 5 12:06:56 -754.814562 0.1453 MDMin: 6 12:06:56 -754.831009 0.1033 MDMin: 7 12:06:56 -754.840174 0.1408 MDMin: 8 12:06:56 -754.848816 0.0929 MDMin: 9 12:06:57 -754.855304 0.0483 MDMin: 10 12:06:57 -754.860151 0.0445 MDMin: 11 12:06:57 -754.865203 0.0672 MDMin: 12 12:06:57 -754.868684 0.1012 MDMin: 13 12:06:57 -754.870339 0.0347 MDMin: 14 12:06:57 -754.872737 0.0326 MDMin: 15 12:06:58 -754.875816 0.0461 MDMin: 16 12:06:58 -754.878476 0.1113 MDMin: 17 12:06:58 -754.879460 0.0325 MDMin: 18 12:06:58 -754.880580 0.0288 MDMin: 19 12:06:58 -754.882166 0.0304 MDMin: 20 12:06:59 -754.883833 0.0566 MDMin: 21 12:06:59 -754.884792 0.0434 MDMin: 22 12:06:59 -754.885387 0.0237 MDMin: 23 12:06:59 -754.886379 0.0238 MDMin: 24 12:06:59 -754.887707 0.0290 MDMin: 25 12:06:59 -754.888912 0.0473 MDMin: 26 12:07:00 -754.889363 0.0206 MDMin: 27 12:07:00 -754.889848 0.0198 MDMin: 28 12:07:00 -754.890574 0.0183 MDMin: 29 12:07:00 -754.891407 0.0280 MDMin: 30 12:07:01 -754.891941 0.0338 MDMin: 31 12:07:01 -754.892173 0.0161 MDMin: 32 12:07:01 -754.892626 0.0155 MDMin: 33 12:07:01 -754.893269 0.0142 MDMin: 34 12:07:01 -754.894008 0.0183 MDMin: 35 12:07:01 -754.894486 0.0564 MDMin: 36 12:07:02 -754.894565 0.0189 MDMin: 37 12:07:02 -754.894830 0.0178 MDMin: 38 12:07:02 -754.894979 0.0112 MDMin: 39 12:07:02 -754.895207 0.0113 MDMin: 40 12:07:02 -754.895509 0.0119 MDMin: 41 12:07:03 -754.895794 0.0154 MDMin: 42 12:07:03 -754.895921 0.0105 MDMin: 43 12:07:03 -754.896029 0.0092 MDMin: 44 12:07:03 -754.896197 0.0085 MDMin: 45 12:07:03 -754.896409 0.0103 MDMin: 46 12:07:03 -754.896572 0.0168 MDMin: 47 12:07:04 -754.896633 0.0075 MDMin: 48 12:07:04 -754.896741 0.0072 MDMin: 49 12:07:04 -754.896894 0.0069 MDMin: 50 12:07:04 -754.897053 0.0140 MDMin: 51 12:07:04 -754.897119 0.0111 MDMin: 52 12:07:05 -754.897148 0.0060 MDMin: 53 12:07:05 -754.897220 0.0059 MDMin: 54 12:07:05 -754.897321 0.0061 MDMin: 55 12:07:05 -754.897414 0.0122 MDMin: 56 12:07:05 -754.897449 0.0057 MDMin: 57 12:07:05 -754.897481 0.0049 MDMin: 58 12:07:06 -754.897534 0.0045 MDMin: 59 12:07:06 -754.897600 0.0063 MDMin: 60 12:07:06 -754.897652 0.0099 MDMin: 61 12:07:06 -754.897670 0.0040 MDMin: 62 12:07:06 -754.897704 0.0038 MDMin: 63 12:07:06 -754.897753 0.0039 MDMin: 64 12:07:07 -754.897807 0.0061 MDMin: 65 12:07:07 -754.897836 0.0085 MDMin: 66 12:07:07 -754.897843 0.0040 MDMin: 67 12:07:07 -754.897865 0.0040 MDMin: 68 12:07:07 -754.897883 0.0036 MDMin: 69 12:07:07 -754.897900 0.0033 MDMin: 70 12:07:08 -754.897917 0.0032 MDMin: 71 12:07:08 -754.897934 0.0034 MDMin: 72 12:07:08 -754.897948 0.0032 MDMin: 73 12:07:08 -754.897960 0.0029 MDMin: 74 12:07:08 -754.897973 0.0027 MDMin: 75 12:07:09 -754.897985 0.0028 MDMin: 76 12:07:09 -754.897997 0.0029 MDMin: 77 12:07:09 -754.898006 0.0025 MDMin: 78 12:07:09 -754.898016 0.0023 MDMin: 79 12:07:09 -754.898025 0.0023 MDMin: 80 12:07:09 -754.898034 0.0024 MDMin: 81 12:07:10 -754.898042 0.0022 MDMin: 82 12:07:10 -754.898049 0.0019 MDMin: 83 12:07:10 -754.898057 0.0018 MDMin: 84 12:07:10 -754.898064 0.0020 MDMin: 85 12:07:11 -754.898071 0.0020 MDMin: 86 12:07:11 -754.898077 0.0019 MDMin: 87 12:07:11 -754.898083 0.0015 MDMin: 88 12:07:11 -754.898089 0.0016 MDMin: 89 12:07:11 -754.898095 0.0017 MDMin: 90 12:07:12 -754.898100 0.0014 MDMin: 91 12:07:12 -754.898104 0.0013 MDMin: 92 12:07:12 -754.898110 0.0013 MDMin: 93 12:07:12 -754.898115 0.0014 MDMin: 94 12:07:13 -754.898119 0.0012 MDMin: 95 12:07:13 -754.898123 0.0011 MDMin: 96 12:07:13 -754.898128 0.0012 MDMin: 97 12:07:14 -754.898133 0.0011 MDMin: 98 12:07:14 -754.898137 0.0011 MDMin: 99 12:07:14 -754.898140 0.0009 Optimization terminated successfully. Current function value: 754.892626 Iterations: 15 Function evaluations: 30 Formation Energy: 2.8116894689637775 Migration Energy: 0.93356250505974 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:07:17 -1479.472910 2.8030 MDMin: 1 12:07:18 -1480.018829 1.8124 MDMin: 2 12:07:19 -1480.540182 0.4242 MDMin: 3 12:07:19 -1480.655973 0.4241 MDMin: 4 12:07:20 -1480.703383 0.1837 MDMin: 5 12:07:21 -1480.726612 0.1453 MDMin: 6 12:07:22 -1480.742886 0.1041 MDMin: 7 12:07:23 -1480.751448 0.1444 MDMin: 8 12:07:26 -1480.759970 0.0889 MDMin: 9 12:07:28 -1480.765523 0.0513 MDMin: 10 12:07:29 -1480.769793 0.0493 MDMin: 11 12:07:31 -1480.774213 0.0665 MDMin: 12 12:07:32 -1480.777085 0.1035 MDMin: 13 12:07:34 -1480.778263 0.0323 MDMin: 14 12:07:34 -1480.780352 0.0299 MDMin: 15 12:07:35 -1480.783051 0.0378 MDMin: 16 12:07:36 -1480.785546 0.0618 MDMin: 17 12:07:38 -1480.786572 0.0355 MDMin: 18 12:07:39 -1480.787409 0.0241 MDMin: 19 12:07:40 -1480.788732 0.0230 MDMin: 20 12:07:41 -1480.790382 0.0323 MDMin: 21 12:07:42 -1480.791679 0.0482 MDMin: 22 12:07:42 -1480.792203 0.0203 MDMin: 23 12:07:44 -1480.793050 0.0206 MDMin: 24 12:07:46 -1480.794229 0.0195 MDMin: 25 12:07:47 -1480.795410 0.0393 MDMin: 26 12:07:49 -1480.795959 0.0226 MDMin: 27 12:07:50 -1480.796351 0.0171 MDMin: 28 12:07:51 -1480.797032 0.0171 MDMin: 29 12:07:53 -1480.797968 0.0170 MDMin: 30 12:07:53 -1480.798884 0.0303 MDMin: 31 12:07:55 -1480.799242 0.0209 MDMin: 32 12:07:56 -1480.799519 0.0147 MDMin: 33 12:07:57 -1480.800009 0.0142 MDMin: 34 12:07:58 -1480.800676 0.0158 MDMin: 35 12:07:59 -1480.801302 0.0371 MDMin: 36 12:08:00 -1480.801529 0.0142 MDMin: 37 12:08:00 -1480.801763 0.0130 MDMin: 38 12:08:02 -1480.802139 0.0125 MDMin: 39 12:08:03 -1480.802612 0.0161 MDMin: 40 12:08:04 -1480.802976 0.0276 MDMin: 41 12:08:05 -1480.803118 0.0115 MDMin: 42 12:08:07 -1480.803374 0.0110 MDMin: 43 12:08:08 -1480.803751 0.0111 MDMin: 44 12:08:09 -1480.804189 0.0174 MDMin: 45 12:08:11 -1480.804441 0.0232 MDMin: 46 12:08:12 -1480.804517 0.0102 MDMin: 47 12:08:13 -1480.804734 0.0100 MDMin: 48 12:08:15 -1480.804992 0.0115 MDMin: 49 12:08:16 -1480.805197 0.0144 MDMin: 50 12:08:18 -1480.805321 0.0094 MDMin: 51 12:08:19 -1480.805478 0.0085 MDMin: 52 12:08:20 -1480.805683 0.0091 MDMin: 53 12:08:21 -1480.805884 0.0133 MDMin: 54 12:08:24 -1480.806003 0.0097 MDMin: 55 12:08:26 -1480.806102 0.0076 MDMin: 56 12:08:27 -1480.806243 0.0080 MDMin: 57 12:08:29 -1480.806418 0.0096 MDMin: 58 12:08:30 -1480.806562 0.0118 MDMin: 59 12:08:32 -1480.806639 0.0072 MDMin: 60 12:08:34 -1480.806737 0.0072 MDMin: 61 12:08:35 -1480.806868 0.0076 MDMin: 62 12:08:36 -1480.807005 0.0095 MDMin: 63 12:08:37 -1480.807090 0.0087 MDMin: 64 12:08:39 -1480.807150 0.0066 MDMin: 65 12:08:40 -1480.807239 0.0060 MDMin: 66 12:08:42 -1480.807358 0.0065 MDMin: 67 12:08:44 -1480.807470 0.0090 MDMin: 68 12:08:46 -1480.807524 0.0062 MDMin: 69 12:08:48 -1480.807572 0.0055 MDMin: 70 12:08:49 -1480.807646 0.0056 MDMin: 71 12:08:50 -1480.807737 0.0053 MDMin: 72 12:08:51 -1480.807808 0.0084 MDMin: 73 12:08:52 -1480.807841 0.0049 MDMin: 74 12:08:54 -1480.807893 0.0049 MDMin: 75 12:08:56 -1480.807969 0.0047 MDMin: 76 12:08:57 -1480.808050 0.0072 MDMin: 77 12:08:57 -1480.808092 0.0067 MDMin: 78 12:08:58 -1480.808119 0.0043 MDMin: 79 12:08:59 -1480.808168 0.0041 MDMin: 80 12:09:00 -1480.808239 0.0039 MDMin: 81 12:09:02 -1480.808317 0.0074 MDMin: 82 12:09:03 -1480.808357 0.0063 MDMin: 83 12:09:04 -1480.808373 0.0036 MDMin: 84 12:09:05 -1480.808414 0.0036 MDMin: 85 12:09:07 -1480.808472 0.0034 MDMin: 86 12:09:09 -1480.808530 0.0071 MDMin: 87 12:09:10 -1480.808557 0.0047 MDMin: 88 12:09:11 -1480.808572 0.0032 MDMin: 89 12:09:12 -1480.808603 0.0031 MDMin: 90 12:09:14 -1480.808648 0.0031 MDMin: 91 12:09:15 -1480.808704 0.0046 MDMin: 92 12:09:16 -1480.808756 0.0106 MDMin: 93 12:09:18 -1480.808771 0.0030 MDMin: 94 12:09:20 -1480.808784 0.0028 MDMin: 95 12:09:21 -1480.808807 0.0028 MDMin: 96 12:09:22 -1480.808837 0.0031 MDMin: 97 12:09:24 -1480.808863 0.0052 MDMin: 98 12:09:25 -1480.808873 0.0026 MDMin: 99 12:09:26 -1480.808887 0.0026 MDMin: 100 12:09:28 -1480.808907 0.0025 MDMin: 101 12:09:29 -1480.808928 0.0035 MDMin: 102 12:09:31 -1480.808940 0.0029 MDMin: 103 12:09:33 -1480.808947 0.0024 MDMin: 104 12:09:34 -1480.808960 0.0023 MDMin: 105 12:09:35 -1480.808979 0.0023 MDMin: 106 12:09:37 -1480.809000 0.0030 MDMin: 107 12:09:38 -1480.809011 0.0034 MDMin: 108 12:09:41 -1480.809015 0.0022 MDMin: 109 12:09:42 -1480.809025 0.0020 MDMin: 110 12:09:43 -1480.809038 0.0022 MDMin: 111 12:09:44 -1480.809047 0.0024 MDMin: 112 12:09:45 -1480.809053 0.0020 MDMin: 113 12:09:47 -1480.809061 0.0018 MDMin: 114 12:09:48 -1480.809071 0.0020 MDMin: 115 12:09:49 -1480.809081 0.0023 MDMin: 116 12:09:49 -1480.809086 0.0019 MDMin: 117 12:09:50 -1480.809092 0.0017 MDMin: 118 12:09:52 -1480.809099 0.0018 MDMin: 119 12:09:53 -1480.809108 0.0017 MDMin: 120 12:09:55 -1480.809115 0.0018 MDMin: 121 12:09:56 -1480.809119 0.0016 MDMin: 122 12:09:57 -1480.809125 0.0017 MDMin: 123 12:09:58 -1480.809132 0.0016 MDMin: 124 12:10:00 -1480.809140 0.0018 MDMin: 125 12:10:02 -1480.809144 0.0014 MDMin: 126 12:10:03 -1480.809148 0.0015 MDMin: 127 12:10:04 -1480.809154 0.0014 MDMin: 128 12:10:06 -1480.809160 0.0014 MDMin: 129 12:10:07 -1480.809166 0.0018 MDMin: 130 12:10:08 -1480.809169 0.0013 MDMin: 131 12:10:09 -1480.809173 0.0013 MDMin: 132 12:10:10 -1480.809179 0.0013 MDMin: 133 12:10:11 -1480.809184 0.0018 MDMin: 134 12:10:13 -1480.809187 0.0013 MDMin: 135 12:10:14 -1480.809190 0.0012 MDMin: 136 12:10:15 -1480.809194 0.0014 MDMin: 137 12:10:16 -1480.809199 0.0014 MDMin: 138 12:10:18 -1480.809203 0.0016 MDMin: 139 12:10:18 -1480.809205 0.0012 MDMin: 140 12:10:20 -1480.809209 0.0013 MDMin: 141 12:10:21 -1480.809213 0.0014 MDMin: 142 12:10:22 -1480.809217 0.0014 MDMin: 143 12:10:23 -1480.809220 0.0011 MDMin: 144 12:10:24 -1480.809222 0.0012 MDMin: 145 12:10:26 -1480.809225 0.0010 MDMin: 146 12:10:27 -1480.809229 0.0011 MDMin: 147 12:10:29 -1480.809232 0.0011 MDMin: 148 12:10:30 -1480.809234 0.0011 MDMin: 149 12:10:31 -1480.809236 0.0011 MDMin: 150 12:10:33 -1480.809240 0.0011 MDMin: 151 12:10:34 -1480.809243 0.0011 MDMin: 152 12:10:35 -1480.809245 0.0010 Optimization terminated successfully. Current function value: 1480.803591 Iterations: 15 Function evaluations: 30 Formation Energy: 2.8108561630342592 Migration Energy: 0.935752380808708 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:10:45 -2562.390866 2.8039 MDMin: 1 12:10:46 -2562.937109 1.8126 MDMin: 2 12:10:48 -2563.458516 0.4244 MDMin: 3 12:10:50 -2563.574263 0.4243 MDMin: 4 12:10:52 -2563.621697 0.1839 MDMin: 5 12:10:54 -2563.644930 0.1456 MDMin: 6 12:10:56 -2563.661182 0.1043 MDMin: 7 12:10:58 -2563.669764 0.1441 MDMin: 8 12:10:59 -2563.678270 0.0887 MDMin: 9 12:11:00 -2563.683793 0.0478 MDMin: 10 12:11:01 -2563.688023 0.0447 MDMin: 11 12:11:02 -2563.692335 0.0647 MDMin: 12 12:11:04 -2563.695115 0.0852 MDMin: 13 12:11:06 -2563.696295 0.0325 MDMin: 14 12:11:09 -2563.698260 0.0301 MDMin: 15 12:11:10 -2563.700730 0.0407 MDMin: 16 12:11:11 -2563.702896 0.0601 MDMin: 17 12:11:12 -2563.703782 0.0301 MDMin: 18 12:11:13 -2563.704611 0.0232 MDMin: 19 12:11:16 -2563.705803 0.0232 MDMin: 20 12:11:17 -2563.707147 0.0318 MDMin: 21 12:11:19 -2563.708034 0.0286 MDMin: 22 12:11:21 -2563.708503 0.0191 MDMin: 23 12:11:23 -2563.709281 0.0186 MDMin: 24 12:11:24 -2563.710336 0.0194 MDMin: 25 12:11:26 -2563.711317 0.0388 MDMin: 26 12:11:28 -2563.711730 0.0175 MDMin: 27 12:11:30 -2563.712155 0.0155 MDMin: 28 12:11:32 -2563.712801 0.0159 MDMin: 29 12:11:33 -2563.713574 0.0214 MDMin: 30 12:11:35 -2563.714134 0.0252 MDMin: 31 12:11:36 -2563.714394 0.0137 MDMin: 32 12:11:38 -2563.714838 0.0134 MDMin: 33 12:11:39 -2563.715469 0.0129 MDMin: 34 12:11:41 -2563.716122 0.0259 MDMin: 35 12:11:42 -2563.716418 0.0194 MDMin: 36 12:11:43 -2563.716594 0.0116 MDMin: 37 12:11:44 -2563.716952 0.0114 MDMin: 38 12:11:46 -2563.717473 0.0108 MDMin: 39 12:11:46 -2563.718086 0.0182 MDMin: 40 12:11:48 -2563.718442 0.0324 MDMin: 41 12:11:48 -2563.718520 0.0118 MDMin: 42 12:11:49 -2563.718782 0.0125 MDMin: 43 12:11:50 -2563.718985 0.0109 MDMin: 44 12:11:51 -2563.719186 0.0098 MDMin: 45 12:11:51 -2563.719418 0.0102 MDMin: 46 12:11:52 -2563.719657 0.0099 MDMin: 47 12:11:54 -2563.719849 0.0110 MDMin: 48 12:11:55 -2563.720012 0.0091 MDMin: 49 12:11:56 -2563.720199 0.0086 MDMin: 50 12:11:58 -2563.720409 0.0090 MDMin: 51 12:11:59 -2563.720593 0.0108 MDMin: 52 12:12:00 -2563.720731 0.0084 MDMin: 53 12:12:01 -2563.720877 0.0076 MDMin: 54 12:12:03 -2563.721050 0.0081 MDMin: 55 12:12:03 -2563.721222 0.0096 MDMin: 56 12:12:04 -2563.721353 0.0078 MDMin: 57 12:12:05 -2563.721467 0.0070 MDMin: 58 12:12:07 -2563.721605 0.0073 MDMin: 59 12:12:08 -2563.721758 0.0080 MDMin: 60 12:12:08 -2563.721887 0.0074 MDMin: 61 12:12:09 -2563.721982 0.0064 MDMin: 62 12:12:11 -2563.722088 0.0066 MDMin: 63 12:12:12 -2563.722217 0.0064 MDMin: 64 12:12:13 -2563.722342 0.0067 MDMin: 65 12:12:14 -2563.722432 0.0063 MDMin: 66 12:12:15 -2563.722514 0.0061 MDMin: 67 12:12:16 -2563.722616 0.0057 MDMin: 68 12:12:17 -2563.722731 0.0060 MDMin: 69 12:12:18 -2563.722823 0.0066 MDMin: 70 12:12:19 -2563.722889 0.0056 MDMin: 71 12:12:19 -2563.722967 0.0052 MDMin: 72 12:12:20 -2563.723063 0.0055 MDMin: 73 12:12:21 -2563.723155 0.0059 MDMin: 74 12:12:21 -2563.723217 0.0052 MDMin: 75 12:12:22 -2563.723274 0.0048 MDMin: 76 12:12:24 -2563.723348 0.0049 MDMin: 77 12:12:24 -2563.723432 0.0047 MDMin: 78 12:12:25 -2563.723499 0.0049 MDMin: 79 12:12:26 -2563.723543 0.0044 MDMin: 80 12:12:27 -2563.723598 0.0045 MDMin: 81 12:12:28 -2563.723668 0.0042 MDMin: 82 12:12:29 -2563.723735 0.0048 MDMin: 83 12:12:30 -2563.723778 0.0040 MDMin: 84 12:12:31 -2563.723818 0.0040 MDMin: 85 12:12:31 -2563.723872 0.0038 MDMin: 86 12:12:32 -2563.723935 0.0043 MDMin: 87 12:12:33 -2563.723984 0.0042 MDMin: 88 12:12:35 -2563.724016 0.0037 MDMin: 89 12:12:35 -2563.724056 0.0036 MDMin: 90 12:12:37 -2563.724109 0.0038 MDMin: 91 12:12:38 -2563.724161 0.0041 MDMin: 92 12:12:38 -2563.724192 0.0036 MDMin: 93 12:12:40 -2563.724220 0.0032 MDMin: 94 12:12:41 -2563.724259 0.0033 MDMin: 95 12:12:41 -2563.724307 0.0032 MDMin: 96 12:12:42 -2563.724345 0.0042 MDMin: 97 12:12:43 -2563.724367 0.0030 MDMin: 98 12:12:44 -2563.724396 0.0030 MDMin: 99 12:12:45 -2563.724435 0.0029 MDMin: 100 12:12:46 -2563.724475 0.0038 MDMin: 101 12:12:47 -2563.724498 0.0028 MDMin: 102 12:12:49 -2563.724517 0.0027 MDMin: 103 12:12:50 -2563.724545 0.0026 MDMin: 104 12:12:50 -2563.724581 0.0030 MDMin: 105 12:12:51 -2563.724613 0.0035 MDMin: 106 12:12:53 -2563.724628 0.0026 MDMin: 107 12:12:54 -2563.724647 0.0024 MDMin: 108 12:12:55 -2563.724674 0.0026 MDMin: 109 12:12:56 -2563.724703 0.0027 MDMin: 110 12:12:57 -2563.724722 0.0030 MDMin: 111 12:12:58 -2563.724734 0.0023 MDMin: 112 12:13:00 -2563.724754 0.0023 MDMin: 113 12:13:01 -2563.724782 0.0023 MDMin: 114 12:13:01 -2563.724809 0.0031 MDMin: 115 12:13:02 -2563.724822 0.0021 MDMin: 116 12:13:03 -2563.724833 0.0022 MDMin: 117 12:13:03 -2563.724851 0.0020 MDMin: 118 12:13:05 -2563.724875 0.0023 MDMin: 119 12:13:06 -2563.724895 0.0027 MDMin: 120 12:13:07 -2563.724904 0.0020 MDMin: 121 12:13:08 -2563.724916 0.0019 MDMin: 122 12:13:09 -2563.724935 0.0020 MDMin: 123 12:13:10 -2563.724954 0.0022 MDMin: 124 12:13:11 -2563.724965 0.0022 MDMin: 125 12:13:12 -2563.724972 0.0018 MDMin: 126 12:13:14 -2563.724985 0.0019 MDMin: 127 12:13:15 -2563.725003 0.0017 MDMin: 128 12:13:16 -2563.725022 0.0024 MDMin: 129 12:13:17 -2563.725032 0.0020 MDMin: 130 12:13:18 -2563.725037 0.0017 MDMin: 131 12:13:19 -2563.725048 0.0017 MDMin: 132 12:13:20 -2563.725064 0.0016 MDMin: 133 12:13:21 -2563.725084 0.0017 MDMin: 134 12:13:23 -2563.725105 0.0045 MDMin: 135 12:13:23 -2563.725112 0.0025 MDMin: 136 12:13:24 -2563.725115 0.0016 MDMin: 137 12:13:25 -2563.725123 0.0015 MDMin: 138 12:13:27 -2563.725134 0.0016 MDMin: 139 12:13:28 -2563.725143 0.0024 MDMin: 140 12:13:29 -2563.725148 0.0015 MDMin: 141 12:13:30 -2563.725154 0.0014 MDMin: 142 12:13:31 -2563.725162 0.0016 MDMin: 143 12:13:33 -2563.725170 0.0017 MDMin: 144 12:13:34 -2563.725176 0.0021 MDMin: 145 12:13:35 -2563.725181 0.0014 MDMin: 146 12:13:37 -2563.725187 0.0014 MDMin: 147 12:13:38 -2563.725195 0.0014 MDMin: 148 12:13:39 -2563.725203 0.0025 MDMin: 149 12:13:41 -2563.725206 0.0013 MDMin: 150 12:13:42 -2563.725210 0.0013 MDMin: 151 12:13:44 -2563.725216 0.0013 MDMin: 152 12:13:45 -2563.725224 0.0018 MDMin: 153 12:13:46 -2563.725230 0.0020 MDMin: 154 12:13:47 -2563.725233 0.0012 MDMin: 155 12:13:48 -2563.725237 0.0012 MDMin: 156 12:13:49 -2563.725244 0.0018 MDMin: 157 12:13:51 -2563.725250 0.0020 MDMin: 158 12:13:51 -2563.725254 0.0012 MDMin: 159 12:13:52 -2563.725257 0.0012 MDMin: 160 12:13:53 -2563.725261 0.0011 MDMin: 161 12:13:53 -2563.725267 0.0012 MDMin: 162 12:13:54 -2563.725272 0.0017 MDMin: 163 12:13:55 -2563.725274 0.0011 MDMin: 164 12:13:55 -2563.725278 0.0011 MDMin: 165 12:13:56 -2563.725283 0.0010 MDMin: 166 12:13:57 -2563.725288 0.0013 MDMin: 167 12:13:58 -2563.725291 0.0010 MDMin: 168 12:13:58 -2563.725293 0.0010 Optimization terminated successfully. Current function value: 2563.719613 Iterations: 16 Function evaluations: 32 Formation Energy: 2.810613756123985 Migration Energy: 0.9383545322957616 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.93356250505974, 2.8116894689637775] [5, 0.935752380808708, 2.8108561630342592] [6, 0.9383545322957616, 2.810613756123985] [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: [0.93356250505974, 0.935752380808708] Fitting Results: (array([ 0.93804996, -0.28719682]), 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: [0.935752380808708, 0.9383545322957616] Fitting Results: (array([ 0.94192892, -0.77206692]), 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: [0.93356250505974, 0.935752380808708, 0.9383545322957616] Fitting Results: (array([ 0.93975597, -0.41049829]), array([8.15498096e-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: [2.8116894689637775, 2.8108561630342592] Fitting Results: (array([2.80998187, 0.10928602]), 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: [2.8108561630342592, 2.810613756123985] Fitting Results: (array([2.81028078, 0.07192293]), 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: [2.8116894689637775, 2.8108561630342592, 2.810613756123985] Fitting Results: (array([2.81011334, 0.09978467]), array([4.84236813e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9419289162065495, 0.00217295113670124] Vacancy Formation Energy: [2.810280779598883, 0.0001674431501799134] 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" 0.9419289162065495 "source-unit" "eV" "source-std-uncert-value" 0.00217295113670124 } "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" 4.075408697128296 "source-unit" "angstrom" } "host-b" { "source-value" 4.075408697128296 "source-unit" "angstrom" } "host-c" { "source-value" 4.075408697128296 "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" 2.810280779598883 "source-unit" "eV" "source-std-uncert-value" 0.0001674431501799134 } "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" 4.075408697128296 "source-unit" "angstrom" } "host-b" { "source-value" 4.075408697128296 "source-unit" "angstrom" } "host-c" { "source-value" 4.075408697128296 "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" -11.900202001077027 "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" 4.075408697128296 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.075408697128296 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.075408697128296 "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" ] } } ]