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 EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005 fcc [4.08997417986393] 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 12:02:52 -724.013306 2.1585 MDMin: 1 12:02:53 -724.343852 1.6346 MDMin: 2 12:02:53 -724.797633 0.4407 MDMin: 3 12:02:54 -724.925870 0.2570 MDMin: 4 12:02:54 -724.940902 0.1058 MDMin: 5 12:02:55 -724.956490 0.0827 MDMin: 6 12:02:55 -724.968709 0.0513 MDMin: 7 12:02:56 -724.977501 0.0822 MDMin: 8 12:02:56 -724.982106 0.0830 MDMin: 9 12:02:57 -724.985176 0.0296 MDMin: 10 12:02:57 -724.987560 0.0243 MDMin: 11 12:02:58 -724.990288 0.0225 MDMin: 12 12:02:58 -724.993046 0.0427 MDMin: 13 12:02:58 -724.995142 0.1000 MDMin: 14 12:02:58 -724.996059 0.0452 MDMin: 15 12:02:59 -724.996685 0.0250 MDMin: 16 12:03:00 -724.997507 0.0242 MDMin: 17 12:03:00 -724.998447 0.0386 MDMin: 18 12:03:00 -724.999295 0.0655 MDMin: 19 12:03:01 -724.999777 0.0549 MDMin: 20 12:03:02 -725.000066 0.0126 MDMin: 21 12:03:02 -725.000484 0.0125 MDMin: 22 12:03:03 -725.001020 0.0116 MDMin: 23 12:03:04 -725.001603 0.0167 MDMin: 24 12:03:05 -725.002180 0.0433 MDMin: 25 12:03:06 -725.002449 0.0341 MDMin: 26 12:03:07 -725.002546 0.0101 MDMin: 27 12:03:08 -725.002734 0.0087 MDMin: 28 12:03:10 -725.002968 0.0087 MDMin: 29 12:03:10 -725.003253 0.0109 MDMin: 30 12:03:11 -725.003515 0.0216 MDMin: 31 12:03:12 -725.003655 0.0217 MDMin: 32 12:03:13 -725.003714 0.0064 MDMin: 33 12:03:14 -725.003816 0.0063 MDMin: 34 12:03:15 -725.003940 0.0057 MDMin: 35 12:03:16 -725.004096 0.0058 MDMin: 36 12:03:16 -725.004238 0.0139 MDMin: 37 12:03:17 -725.004320 0.0181 MDMin: 38 12:03:18 -725.004340 0.0077 MDMin: 39 12:03:19 -725.004383 0.0045 MDMin: 40 12:03:20 -725.004434 0.0041 MDMin: 41 12:03:22 -725.004497 0.0046 MDMin: 42 12:03:23 -725.004555 0.0077 MDMin: 43 12:03:24 -725.004603 0.0090 MDMin: 44 12:03:25 -725.004627 0.0034 MDMin: 45 12:03:26 -725.004653 0.0031 MDMin: 46 12:03:26 -725.004690 0.0031 MDMin: 47 12:03:27 -725.004726 0.0046 MDMin: 48 12:03:28 -725.004760 0.0074 MDMin: 49 12:03:29 -725.004785 0.0051 MDMin: 50 12:03:30 -725.004800 0.0022 MDMin: 51 12:03:31 -725.004814 0.0022 MDMin: 52 12:03:31 -725.004833 0.0044 MDMin: 53 12:03:32 -725.004851 0.0132 MDMin: 54 12:03:33 -725.004866 0.0203 MDMin: 55 12:03:33 -725.004869 0.0039 MDMin: 56 12:03:34 -725.004877 0.0038 MDMin: 57 12:03:35 -725.004887 0.0062 MDMin: 58 12:03:36 -725.004897 0.0119 MDMin: 59 12:03:37 -725.004904 0.0119 MDMin: 60 12:03:37 -725.004908 0.0026 MDMin: 61 12:03:38 -725.004913 0.0024 MDMin: 62 12:03:39 -725.004920 0.0040 MDMin: 63 12:03:40 -725.004927 0.0090 MDMin: 64 12:03:40 -725.004934 0.0124 MDMin: 65 12:03:41 -725.004936 0.0012 MDMin: 66 12:03:43 -725.004940 0.0016 MDMin: 67 12:03:43 -725.004945 0.0021 MDMin: 68 12:03:44 -725.004952 0.0031 MDMin: 69 12:03:45 -725.004957 0.0066 MDMin: 70 12:03:45 -725.004963 0.0064 MDMin: 71 12:03:46 -725.004965 0.0030 MDMin: 72 12:03:47 -725.004967 0.0027 MDMin: 73 12:03:48 -725.004971 0.0036 MDMin: 74 12:03:48 -725.004973 0.0050 MDMin: 75 12:03:49 -725.004976 0.0046 MDMin: 76 12:03:50 -725.004978 0.0037 MDMin: 77 12:03:51 -725.004980 0.0031 MDMin: 78 12:03:51 -725.004982 0.0030 MDMin: 79 12:03:52 -725.004984 0.0031 MDMin: 80 12:03:53 -725.004986 0.0031 MDMin: 81 12:03:53 -725.004988 0.0027 MDMin: 82 12:03:54 -725.004990 0.0024 MDMin: 83 12:03:54 -725.004991 0.0023 MDMin: 84 12:03:55 -725.004993 0.0022 MDMin: 85 12:03:55 -725.004995 0.0022 MDMin: 86 12:03:56 -725.004996 0.0020 MDMin: 87 12:03:56 -725.004998 0.0018 MDMin: 88 12:03:57 -725.004999 0.0016 MDMin: 89 12:03:58 -725.005001 0.0015 MDMin: 90 12:03:59 -725.005002 0.0015 MDMin: 91 12:04:00 -725.005003 0.0015 MDMin: 92 12:04:01 -725.005005 0.0015 MDMin: 93 12:04:02 -725.005006 0.0015 MDMin: 94 12:04:03 -725.005007 0.0015 MDMin: 95 12:04:04 -725.005008 0.0015 MDMin: 96 12:04:04 -725.005009 0.0015 MDMin: 97 12:04:05 -725.005010 0.0014 MDMin: 98 12:04:05 -725.005011 0.0014 MDMin: 99 12:04:06 -725.005013 0.0014 MDMin: 100 12:04:06 -725.005013 0.0014 MDMin: 101 12:04:07 -725.005014 0.0014 MDMin: 102 12:04:08 -725.005015 0.0013 MDMin: 103 12:04:09 -725.005016 0.0005 Optimization terminated successfully. Current function value: 725.001225 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1041130249484468 Migration Energy: 0.6481309683857717 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:04:13 -1419.413099 2.1629 MDMin: 1 12:04:14 -1419.744941 1.6372 MDMin: 2 12:04:15 -1420.199829 0.4395 MDMin: 3 12:04:16 -1420.328972 0.2557 MDMin: 4 12:04:17 -1420.344217 0.1003 MDMin: 5 12:04:18 -1420.359995 0.0824 MDMin: 6 12:04:19 -1420.372353 0.0521 MDMin: 7 12:04:20 -1420.380960 0.0845 MDMin: 8 12:04:20 -1420.385313 0.0787 MDMin: 9 12:04:20 -1420.388023 0.0276 MDMin: 10 12:04:20 -1420.390294 0.0240 MDMin: 11 12:04:21 -1420.392890 0.0221 MDMin: 12 12:04:22 -1420.395512 0.0366 MDMin: 13 12:04:23 -1420.397571 0.0862 MDMin: 14 12:04:24 -1420.398309 0.0402 MDMin: 15 12:04:25 -1420.398866 0.0199 MDMin: 16 12:04:26 -1420.399617 0.0186 MDMin: 17 12:04:27 -1420.400502 0.0305 MDMin: 18 12:04:28 -1420.401381 0.0577 MDMin: 19 12:04:28 -1420.401966 0.0721 MDMin: 20 12:04:29 -1420.402215 0.0117 MDMin: 21 12:04:29 -1420.402616 0.0115 MDMin: 22 12:04:30 -1420.403146 0.0106 MDMin: 23 12:04:31 -1420.403760 0.0108 MDMin: 24 12:04:32 -1420.404449 0.0193 MDMin: 25 12:04:32 -1420.405000 0.0503 MDMin: 26 12:04:33 -1420.405170 0.0111 MDMin: 27 12:04:34 -1420.405370 0.0080 MDMin: 28 12:04:35 -1420.405626 0.0082 MDMin: 29 12:04:36 -1420.405941 0.0123 MDMin: 30 12:04:38 -1420.406246 0.0246 MDMin: 31 12:04:38 -1420.406444 0.0294 MDMin: 32 12:04:39 -1420.406530 0.0066 MDMin: 33 12:04:40 -1420.406665 0.0064 MDMin: 34 12:04:41 -1420.406842 0.0060 MDMin: 35 12:04:41 -1420.407062 0.0059 MDMin: 36 12:04:42 -1420.407282 0.0130 MDMin: 37 12:04:43 -1420.407449 0.0307 MDMin: 38 12:04:44 -1420.407542 0.0048 MDMin: 39 12:04:45 -1420.407624 0.0047 MDMin: 40 12:04:46 -1420.407730 0.0048 MDMin: 41 12:04:46 -1420.407847 0.0119 MDMin: 42 12:04:47 -1420.407949 0.0370 MDMin: 43 12:04:48 -1420.407980 0.0114 MDMin: 44 12:04:49 -1420.408020 0.0084 MDMin: 45 12:04:50 -1420.408073 0.0125 MDMin: 46 12:04:51 -1420.408131 0.0248 MDMin: 47 12:04:52 -1420.408176 0.0327 MDMin: 48 12:04:53 -1420.408197 0.0054 MDMin: 49 12:04:54 -1420.408229 0.0048 MDMin: 50 12:04:54 -1420.408273 0.0083 MDMin: 51 12:04:55 -1420.408327 0.0202 MDMin: 52 12:04:56 -1420.408365 0.0360 MDMin: 53 12:04:56 -1420.408379 0.0028 MDMin: 54 12:04:57 -1420.408406 0.0028 MDMin: 55 12:04:58 -1420.408440 0.0032 MDMin: 56 12:04:58 -1420.408485 0.0090 MDMin: 57 12:04:59 -1420.408529 0.0300 MDMin: 58 12:05:01 -1420.408549 0.0215 MDMin: 59 12:05:02 -1420.408554 0.0069 MDMin: 60 12:05:02 -1420.408570 0.0052 MDMin: 61 12:05:03 -1420.408590 0.0077 MDMin: 62 12:05:05 -1420.408614 0.0151 MDMin: 63 12:05:06 -1420.408632 0.0199 MDMin: 64 12:05:07 -1420.408641 0.0038 MDMin: 65 12:05:08 -1420.408653 0.0033 MDMin: 66 12:05:09 -1420.408671 0.0056 MDMin: 67 12:05:10 -1420.408691 0.0129 MDMin: 68 12:05:11 -1420.408707 0.0202 MDMin: 69 12:05:11 -1420.408713 0.0017 MDMin: 70 12:05:12 -1420.408723 0.0017 MDMin: 71 12:05:13 -1420.408737 0.0022 MDMin: 72 12:05:14 -1420.408754 0.0034 MDMin: 73 12:05:15 -1420.408771 0.0065 MDMin: 74 12:05:16 -1420.408786 0.0161 MDMin: 75 12:05:17 -1420.408797 0.0036 MDMin: 76 12:05:18 -1420.408804 0.0022 MDMin: 77 12:05:18 -1420.408815 0.0026 MDMin: 78 12:05:19 -1420.408824 0.0045 MDMin: 79 12:05:20 -1420.408835 0.0102 MDMin: 80 12:05:20 -1420.408842 0.0061 MDMin: 81 12:05:21 -1420.408846 0.0025 MDMin: 82 12:05:23 -1420.408850 0.0027 MDMin: 83 12:05:23 -1420.408857 0.0046 MDMin: 84 12:05:24 -1420.408863 0.0082 MDMin: 85 12:05:25 -1420.408868 0.0065 MDMin: 86 12:05:26 -1420.408871 0.0026 MDMin: 87 12:05:27 -1420.408875 0.0025 MDMin: 88 12:05:28 -1420.408879 0.0037 MDMin: 89 12:05:29 -1420.408884 0.0062 MDMin: 90 12:05:29 -1420.408888 0.0059 MDMin: 91 12:05:31 -1420.408890 0.0025 MDMin: 92 12:05:32 -1420.408893 0.0022 MDMin: 93 12:05:33 -1420.408897 0.0032 MDMin: 94 12:05:34 -1420.408901 0.0052 MDMin: 95 12:05:35 -1420.408904 0.0053 MDMin: 96 12:05:36 -1420.408906 0.0025 MDMin: 97 12:05:37 -1420.408909 0.0021 MDMin: 98 12:05:38 -1420.408911 0.0029 MDMin: 99 12:05:38 -1420.408914 0.0043 MDMin: 100 12:05:39 -1420.408917 0.0045 MDMin: 101 12:05:40 -1420.408919 0.0026 MDMin: 102 12:05:41 -1420.408921 0.0021 MDMin: 103 12:05:42 -1420.408923 0.0026 MDMin: 104 12:05:43 -1420.408925 0.0035 MDMin: 105 12:05:44 -1420.408928 0.0037 MDMin: 106 12:05:45 -1420.408929 0.0026 MDMin: 107 12:05:46 -1420.408931 0.0021 MDMin: 108 12:05:47 -1420.408933 0.0023 MDMin: 109 12:05:47 -1420.408935 0.0028 MDMin: 110 12:05:49 -1420.408936 0.0029 MDMin: 111 12:05:50 -1420.408938 0.0024 MDMin: 112 12:05:50 -1420.408939 0.0027 MDMin: 113 12:05:52 -1420.408941 0.0029 MDMin: 114 12:05:52 -1420.408942 0.0023 MDMin: 115 12:05:53 -1420.408943 0.0018 MDMin: 116 12:05:54 -1420.408945 0.0017 MDMin: 117 12:05:54 -1420.408946 0.0019 MDMin: 118 12:05:55 -1420.408948 0.0020 MDMin: 119 12:05:56 -1420.408949 0.0019 MDMin: 120 12:05:57 -1420.408950 0.0017 MDMin: 121 12:05:58 -1420.408951 0.0023 MDMin: 122 12:05:59 -1420.408952 0.0026 MDMin: 123 12:05:59 -1420.408953 0.0016 MDMin: 124 12:06:01 -1420.408954 0.0013 MDMin: 125 12:06:01 -1420.408955 0.0015 MDMin: 126 12:06:02 -1420.408956 0.0016 MDMin: 127 12:06:03 -1420.408957 0.0011 MDMin: 128 12:06:04 -1420.408958 0.0018 MDMin: 129 12:06:05 -1420.408959 0.0024 MDMin: 130 12:06:06 -1420.408960 0.0013 MDMin: 131 12:06:07 -1420.408961 0.0013 MDMin: 132 12:06:08 -1420.408962 0.0015 MDMin: 133 12:06:08 -1420.408962 0.0015 MDMin: 134 12:06:09 -1420.408963 0.0005 Optimization terminated successfully. Current function value: 1420.405142 Iterations: 15 Function evaluations: 30 Formation Energy: 1.10336063571458 Migration Energy: 0.6482847032827976 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:06:11 -2456.818695 2.1617 MDMin: 1 12:06:12 -2457.150198 1.6361 MDMin: 2 12:06:13 -2457.604521 0.4387 MDMin: 3 12:06:15 -2457.733805 0.2552 MDMin: 4 12:06:15 -2457.749171 0.0979 MDMin: 5 12:06:16 -2457.765037 0.0822 MDMin: 6 12:06:17 -2457.777452 0.0523 MDMin: 7 12:06:18 -2457.786009 0.0851 MDMin: 8 12:06:20 -2457.790329 0.0765 MDMin: 9 12:06:21 -2457.792959 0.0276 MDMin: 10 12:06:23 -2457.795233 0.0240 MDMin: 11 12:06:24 -2457.797823 0.0222 MDMin: 12 12:06:25 -2457.800422 0.0344 MDMin: 13 12:06:26 -2457.802433 0.0807 MDMin: 14 12:06:27 -2457.803103 0.0342 MDMin: 15 12:06:28 -2457.803655 0.0182 MDMin: 16 12:06:28 -2457.804379 0.0180 MDMin: 17 12:06:29 -2457.805211 0.0308 MDMin: 18 12:06:30 -2457.806018 0.0587 MDMin: 19 12:06:31 -2457.806530 0.0629 MDMin: 20 12:06:33 -2457.806765 0.0113 MDMin: 21 12:06:34 -2457.807134 0.0110 MDMin: 22 12:06:35 -2457.807617 0.0101 MDMin: 23 12:06:36 -2457.808179 0.0104 MDMin: 24 12:06:37 -2457.808801 0.0220 MDMin: 25 12:06:38 -2457.809271 0.0429 MDMin: 26 12:06:39 -2457.809421 0.0083 MDMin: 27 12:06:40 -2457.809640 0.0076 MDMin: 28 12:06:40 -2457.809920 0.0077 MDMin: 29 12:06:41 -2457.810261 0.0100 MDMin: 30 12:06:43 -2457.810590 0.0214 MDMin: 31 12:06:43 -2457.810811 0.0306 MDMin: 32 12:06:44 -2457.810894 0.0059 MDMin: 33 12:06:45 -2457.811031 0.0060 MDMin: 34 12:06:46 -2457.811211 0.0054 MDMin: 35 12:06:48 -2457.811433 0.0057 MDMin: 36 12:06:49 -2457.811658 0.0133 MDMin: 37 12:06:49 -2457.811826 0.0267 MDMin: 38 12:06:50 -2457.811882 0.0050 MDMin: 39 12:06:50 -2457.811975 0.0044 MDMin: 40 12:06:52 -2457.812092 0.0045 MDMin: 41 12:06:52 -2457.812236 0.0095 MDMin: 42 12:06:52 -2457.812370 0.0211 MDMin: 43 12:06:52 -2457.812446 0.0191 MDMin: 44 12:06:53 -2457.812486 0.0043 MDMin: 45 12:06:53 -2457.812549 0.0052 MDMin: 46 12:06:54 -2457.812634 0.0115 MDMin: 47 12:06:55 -2457.812733 0.0335 MDMin: 48 12:06:56 -2457.812801 0.0626 MDMin: 49 12:06:56 -2457.812819 0.0168 MDMin: 50 12:06:57 -2457.812863 0.0165 MDMin: 51 12:06:58 -2457.812913 0.0226 MDMin: 52 12:06:59 -2457.812961 0.0293 MDMin: 53 12:06:59 -2457.812995 0.0216 MDMin: 54 12:07:00 -2457.813027 0.0142 MDMin: 55 12:07:01 -2457.813065 0.0150 MDMin: 56 12:07:01 -2457.813109 0.0213 MDMin: 57 12:07:02 -2457.813147 0.0265 MDMin: 58 12:07:02 -2457.813175 0.0173 MDMin: 59 12:07:03 -2457.813202 0.0122 MDMin: 60 12:07:04 -2457.813236 0.0139 MDMin: 61 12:07:04 -2457.813272 0.0202 MDMin: 62 12:07:05 -2457.813304 0.0235 MDMin: 63 12:07:05 -2457.813326 0.0138 MDMin: 64 12:07:06 -2457.813350 0.0105 MDMin: 65 12:07:06 -2457.813380 0.0131 MDMin: 66 12:07:07 -2457.813411 0.0194 MDMin: 67 12:07:07 -2457.813436 0.0205 MDMin: 68 12:07:08 -2457.813455 0.0110 MDMin: 69 12:07:09 -2457.813475 0.0091 MDMin: 70 12:07:09 -2457.813501 0.0122 MDMin: 71 12:07:10 -2457.813528 0.0185 MDMin: 72 12:07:10 -2457.813548 0.0178 MDMin: 73 12:07:11 -2457.813563 0.0088 MDMin: 74 12:07:11 -2457.813581 0.0078 MDMin: 75 12:07:12 -2457.813604 0.0112 MDMin: 76 12:07:12 -2457.813626 0.0176 MDMin: 77 12:07:13 -2457.813643 0.0156 MDMin: 78 12:07:13 -2457.813655 0.0073 MDMin: 79 12:07:14 -2457.813670 0.0068 MDMin: 80 12:07:15 -2457.813690 0.0101 MDMin: 81 12:07:15 -2457.813709 0.0163 MDMin: 82 12:07:16 -2457.813723 0.0139 MDMin: 83 12:07:16 -2457.813733 0.0060 MDMin: 84 12:07:17 -2457.813746 0.0057 MDMin: 85 12:07:17 -2457.813762 0.0088 MDMin: 86 12:07:18 -2457.813780 0.0150 MDMin: 87 12:07:18 -2457.813791 0.0130 MDMin: 88 12:07:19 -2457.813800 0.0049 MDMin: 89 12:07:19 -2457.813810 0.0046 MDMin: 90 12:07:19 -2457.813824 0.0074 MDMin: 91 12:07:20 -2457.813839 0.0136 MDMin: 92 12:07:20 -2457.813850 0.0126 MDMin: 93 12:07:21 -2457.813856 0.0037 MDMin: 94 12:07:21 -2457.813865 0.0034 MDMin: 95 12:07:22 -2457.813877 0.0055 MDMin: 96 12:07:22 -2457.813890 0.0113 MDMin: 97 12:07:23 -2457.813901 0.0138 MDMin: 98 12:07:23 -2457.813905 0.0026 MDMin: 99 12:07:24 -2457.813913 0.0022 MDMin: 100 12:07:24 -2457.813922 0.0037 MDMin: 101 12:07:24 -2457.813934 0.0083 MDMin: 102 12:07:25 -2457.813945 0.0143 MDMin: 103 12:07:25 -2457.813949 0.0025 MDMin: 104 12:07:25 -2457.813955 0.0020 MDMin: 105 12:07:25 -2457.813963 0.0032 MDMin: 106 12:07:26 -2457.813972 0.0069 MDMin: 107 12:07:26 -2457.813981 0.0123 MDMin: 108 12:07:26 -2457.813985 0.0033 MDMin: 109 12:07:27 -2457.813989 0.0023 MDMin: 110 12:07:27 -2457.813996 0.0032 MDMin: 111 12:07:27 -2457.814003 0.0063 MDMin: 112 12:07:28 -2457.814010 0.0098 MDMin: 113 12:07:28 -2457.814013 0.0038 MDMin: 114 12:07:29 -2457.814017 0.0025 MDMin: 115 12:07:29 -2457.814022 0.0032 MDMin: 116 12:07:29 -2457.814028 0.0056 MDMin: 117 12:07:30 -2457.814033 0.0079 MDMin: 118 12:07:30 -2457.814036 0.0039 MDMin: 119 12:07:30 -2457.814039 0.0026 MDMin: 120 12:07:30 -2457.814043 0.0032 MDMin: 121 12:07:31 -2457.814048 0.0050 MDMin: 122 12:07:31 -2457.814052 0.0066 MDMin: 123 12:07:31 -2457.814055 0.0039 MDMin: 124 12:07:31 -2457.814058 0.0027 MDMin: 125 12:07:31 -2457.814061 0.0031 MDMin: 126 12:07:31 -2457.814065 0.0045 MDMin: 127 12:07:32 -2457.814069 0.0056 MDMin: 128 12:07:32 -2457.814071 0.0038 MDMin: 129 12:07:33 -2457.814074 0.0027 MDMin: 130 12:07:33 -2457.814076 0.0029 MDMin: 131 12:07:34 -2457.814079 0.0040 MDMin: 132 12:07:34 -2457.814082 0.0047 MDMin: 133 12:07:35 -2457.814084 0.0036 MDMin: 134 12:07:35 -2457.814086 0.0031 MDMin: 135 12:07:36 -2457.814089 0.0033 MDMin: 136 12:07:36 -2457.814091 0.0036 MDMin: 137 12:07:37 -2457.814093 0.0036 MDMin: 138 12:07:37 -2457.814096 0.0031 MDMin: 139 12:07:38 -2457.814097 0.0028 MDMin: 140 12:07:39 -2457.814100 0.0030 MDMin: 141 12:07:39 -2457.814101 0.0037 MDMin: 142 12:07:40 -2457.814104 0.0038 MDMin: 143 12:07:40 -2457.814105 0.0027 MDMin: 144 12:07:40 -2457.814107 0.0022 MDMin: 145 12:07:41 -2457.814108 0.0024 MDMin: 146 12:07:41 -2457.814110 0.0029 MDMin: 147 12:07:42 -2457.814112 0.0031 MDMin: 148 12:07:42 -2457.814114 0.0026 MDMin: 149 12:07:42 -2457.814115 0.0022 MDMin: 150 12:07:43 -2457.814116 0.0027 MDMin: 151 12:07:43 -2457.814118 0.0033 MDMin: 152 12:07:44 -2457.814120 0.0026 MDMin: 153 12:07:44 -2457.814121 0.0019 MDMin: 154 12:07:44 -2457.814122 0.0018 MDMin: 155 12:07:45 -2457.814123 0.0020 MDMin: 156 12:07:45 -2457.814125 0.0023 MDMin: 157 12:07:46 -2457.814126 0.0031 MDMin: 158 12:07:46 -2457.814128 0.0028 MDMin: 159 12:07:46 -2457.814129 0.0016 MDMin: 160 12:07:47 -2457.814130 0.0014 MDMin: 161 12:07:47 -2457.814131 0.0016 MDMin: 162 12:07:47 -2457.814132 0.0018 MDMin: 163 12:07:48 -2457.814133 0.0019 MDMin: 164 12:07:48 -2457.814134 0.0025 MDMin: 165 12:07:48 -2457.814135 0.0025 MDMin: 166 12:07:49 -2457.814136 0.0015 MDMin: 167 12:07:49 -2457.814137 0.0014 MDMin: 168 12:07:49 -2457.814138 0.0011 MDMin: 169 12:07:50 -2457.814139 0.0019 MDMin: 170 12:07:50 -2457.814140 0.0027 MDMin: 171 12:07:51 -2457.814141 0.0015 MDMin: 172 12:07:51 -2457.814142 0.0013 MDMin: 173 12:07:51 -2457.814143 0.0008 Optimization terminated successfully. Current function value: 2457.810306 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1030483251965961 Migration Energy: 0.6483845852035302 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6481309683857717, 1.1041130249484468] [5, 0.6482847032827976, 1.10336063571458] [6, 0.6483845852035302, 1.1030483251965961] [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: [0.6481309683857717, 0.6482847032827976] Fitting Results: (array([ 0.648446 , -0.02016195]), 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: [0.6482847032827976, 0.6483845852035302] Fitting Results: (array([ 0.64852179, -0.0296353 ]), 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: [0.6481309683857717, 0.6482847032827976, 0.6483845852035302] Fitting Results: (array([ 0.64847933, -0.022571 ]), array([3.11299567e-10]), 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: [1.1041130249484468, 1.10336063571458] Fitting Results: (array([1.10257124, 0.098674 ]), 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: [1.10336063571458, 1.1030483251965961] Fitting Results: (array([1.10261933, 0.09266356]), 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: [1.1041130249484468, 1.10336063571458, 1.1030483251965961] Fitting Results: (array([1.10259239, 0.09714556]), array([1.25309593e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.648521785644097, 4.245489227050481e-05] Vacancy Formation Energy: [1.102619327232333, 2.6935847524001133e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.648521785644097 "source-unit" "eV" "source-std-uncert-value" 4.245489227050481e-05 } "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" 4.08997417986393 "source-unit" "angstrom" } "host-b" { "source-value" 4.08997417986393 "source-unit" "angstrom" } "host-c" { "source-value" 4.08997417986393 "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" 1.102619327232333 "source-unit" "eV" "source-std-uncert-value" 2.6935847524001133e-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" 4.08997417986393 "source-unit" "angstrom" } "host-b" { "source-value" 4.08997417986393 "source-unit" "angstrom" } "host-c" { "source-value" 4.08997417986393 "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" -11.400054408216024 "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" 4.08997417986393 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08997417986393 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08997417986393 "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" ] } } ]