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: Sr Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Sr__MO_801083489225_001 fcc [6.12623418868] 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 23:01:44 -405.854590 0.7567 MDMin: 1 23:01:44 -405.903103 0.7090 MDMin: 2 23:01:44 -406.025835 0.5775 MDMin: 3 23:01:44 -406.168709 0.3987 MDMin: 4 23:01:44 -406.284703 0.2163 MDMin: 5 23:01:44 -406.359535 0.0938 MDMin: 6 23:01:44 -406.403844 0.0538 MDMin: 7 23:01:44 -406.428485 0.0290 MDMin: 8 23:01:44 -406.439702 0.0351 MDMin: 9 23:01:45 -406.443608 0.0252 MDMin: 10 23:01:45 -406.444463 0.0178 MDMin: 11 23:01:45 -406.445488 0.0140 MDMin: 12 23:01:45 -406.446680 0.0133 MDMin: 13 23:01:45 -406.448028 0.0125 MDMin: 14 23:01:45 -406.449521 0.0119 MDMin: 15 23:01:45 -406.451111 0.0116 MDMin: 16 23:01:46 -406.452763 0.0109 MDMin: 17 23:01:46 -406.454509 0.0105 MDMin: 18 23:01:46 -406.456237 0.0101 MDMin: 19 23:01:46 -406.457951 0.0097 MDMin: 20 23:01:46 -406.459568 0.0091 MDMin: 21 23:01:46 -406.460939 0.0106 MDMin: 22 23:01:46 -406.461750 0.0097 MDMin: 23 23:01:47 -406.462264 0.0083 MDMin: 24 23:01:47 -406.462802 0.0080 MDMin: 25 23:01:47 -406.463395 0.0080 MDMin: 26 23:01:47 -406.464026 0.0077 MDMin: 27 23:01:47 -406.464698 0.0074 MDMin: 28 23:01:48 -406.465406 0.0073 MDMin: 29 23:01:48 -406.466127 0.0072 MDMin: 30 23:01:48 -406.466849 0.0072 MDMin: 31 23:01:48 -406.467513 0.0075 MDMin: 32 23:01:48 -406.468021 0.0072 MDMin: 33 23:01:49 -406.468266 0.0064 MDMin: 34 23:01:49 -406.468480 0.0059 MDMin: 35 23:01:49 -406.468715 0.0058 MDMin: 36 23:01:49 -406.468980 0.0059 MDMin: 37 23:01:49 -406.469262 0.0059 MDMin: 38 23:01:49 -406.469562 0.0056 MDMin: 39 23:01:49 -406.469878 0.0054 MDMin: 40 23:01:50 -406.470204 0.0056 MDMin: 41 23:01:50 -406.470527 0.0057 MDMin: 42 23:01:50 -406.470808 0.0055 MDMin: 43 23:01:50 -406.470981 0.0052 MDMin: 44 23:01:50 -406.471099 0.0046 MDMin: 45 23:01:50 -406.471224 0.0044 MDMin: 46 23:01:50 -406.471369 0.0044 MDMin: 47 23:01:51 -406.471524 0.0042 MDMin: 48 23:01:51 -406.471693 0.0041 MDMin: 49 23:01:51 -406.471866 0.0039 MDMin: 50 23:01:51 -406.472046 0.0038 MDMin: 51 23:01:51 -406.472224 0.0040 MDMin: 52 23:01:51 -406.472394 0.0037 MDMin: 53 23:01:51 -406.472535 0.0041 MDMin: 54 23:01:52 -406.472614 0.0035 MDMin: 55 23:01:52 -406.472677 0.0033 MDMin: 56 23:01:52 -406.472747 0.0032 MDMin: 57 23:01:52 -406.472823 0.0032 MDMin: 58 23:01:52 -406.472910 0.0030 MDMin: 59 23:01:52 -406.473007 0.0031 MDMin: 60 23:01:52 -406.473107 0.0029 MDMin: 61 23:01:53 -406.473208 0.0029 MDMin: 62 23:01:53 -406.473306 0.0031 MDMin: 63 23:01:53 -406.473397 0.0027 MDMin: 64 23:01:53 -406.473463 0.0029 MDMin: 65 23:01:53 -406.473505 0.0025 MDMin: 66 23:01:53 -406.473542 0.0024 MDMin: 67 23:01:53 -406.473580 0.0025 MDMin: 68 23:01:54 -406.473622 0.0022 MDMin: 69 23:01:54 -406.473666 0.0025 MDMin: 70 23:01:54 -406.473710 0.0020 MDMin: 71 23:01:54 -406.473758 0.0020 MDMin: 72 23:01:54 -406.473803 0.0020 MDMin: 73 23:01:54 -406.473845 0.0020 MDMin: 74 23:01:54 -406.473877 0.0020 MDMin: 75 23:01:54 -406.473896 0.0018 MDMin: 76 23:01:54 -406.473915 0.0016 MDMin: 77 23:01:55 -406.473934 0.0016 MDMin: 78 23:01:55 -406.473954 0.0015 MDMin: 79 23:01:55 -406.473978 0.0015 MDMin: 80 23:01:55 -406.474000 0.0015 MDMin: 81 23:01:55 -406.474025 0.0015 MDMin: 82 23:01:55 -406.474049 0.0014 MDMin: 83 23:01:55 -406.474073 0.0015 MDMin: 84 23:01:55 -406.474092 0.0013 MDMin: 85 23:01:56 -406.474106 0.0016 MDMin: 86 23:01:56 -406.474117 0.0016 MDMin: 87 23:01:56 -406.474128 0.0016 MDMin: 88 23:01:56 -406.474139 0.0017 MDMin: 89 23:01:56 -406.474151 0.0012 MDMin: 90 23:01:56 -406.474165 0.0015 MDMin: 91 23:01:56 -406.474178 0.0011 MDMin: 92 23:01:56 -406.474193 0.0011 MDMin: 93 23:01:57 -406.474205 0.0012 MDMin: 94 23:01:57 -406.474217 0.0016 MDMin: 95 23:01:57 -406.474226 0.0011 MDMin: 96 23:01:57 -406.474231 0.0011 MDMin: 97 23:01:57 -406.474237 0.0015 MDMin: 98 23:01:58 -406.474241 0.0009 Optimization terminated successfully. Current function value: 406.472265 Iterations: 15 Function evaluations: 30 Formation Energy: 1.41272861873 Migration Energy: 0.268715359353 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:02:00 -796.400872 0.7580 MDMin: 1 23:02:01 -796.449584 0.7102 MDMin: 2 23:02:01 -796.572763 0.5781 MDMin: 3 23:02:01 -796.715915 0.3991 MDMin: 4 23:02:01 -796.832199 0.2157 MDMin: 5 23:02:02 -796.907169 0.0938 MDMin: 6 23:02:02 -796.951447 0.0541 MDMin: 7 23:02:02 -796.975998 0.0286 MDMin: 8 23:02:02 -796.986518 0.0374 MDMin: 9 23:02:03 -796.990270 0.0172 MDMin: 10 23:02:03 -796.991636 0.0146 MDMin: 11 23:02:03 -796.993072 0.0135 MDMin: 12 23:02:03 -796.994571 0.0124 MDMin: 13 23:02:03 -796.996117 0.0113 MDMin: 14 23:02:04 -796.997669 0.0101 MDMin: 15 23:02:04 -796.999230 0.0095 MDMin: 16 23:02:04 -797.000712 0.0090 MDMin: 17 23:02:04 -797.001938 0.0113 MDMin: 18 23:02:05 -797.002637 0.0088 MDMin: 19 23:02:05 -797.003094 0.0078 MDMin: 20 23:02:05 -797.003619 0.0076 MDMin: 21 23:02:05 -797.004207 0.0074 MDMin: 22 23:02:06 -797.004867 0.0072 MDMin: 23 23:02:06 -797.005602 0.0070 MDMin: 24 23:02:06 -797.006381 0.0068 MDMin: 25 23:02:06 -797.007197 0.0066 MDMin: 26 23:02:06 -797.008040 0.0065 MDMin: 27 23:02:06 -797.008893 0.0064 MDMin: 28 23:02:07 -797.009696 0.0067 MDMin: 29 23:02:07 -797.010440 0.0064 MDMin: 30 23:02:07 -797.011055 0.0066 MDMin: 31 23:02:07 -797.011547 0.0064 MDMin: 32 23:02:07 -797.012013 0.0063 MDMin: 33 23:02:08 -797.012493 0.0064 MDMin: 34 23:02:08 -797.013024 0.0064 MDMin: 35 23:02:08 -797.013574 0.0063 MDMin: 36 23:02:08 -797.014144 0.0060 MDMin: 37 23:02:08 -797.014714 0.0061 MDMin: 38 23:02:09 -797.015268 0.0058 MDMin: 39 23:02:09 -797.015775 0.0059 MDMin: 40 23:02:09 -797.016195 0.0058 MDMin: 41 23:02:09 -797.016563 0.0057 MDMin: 42 23:02:09 -797.016920 0.0055 MDMin: 43 23:02:10 -797.017283 0.0056 MDMin: 44 23:02:10 -797.017660 0.0055 MDMin: 45 23:02:10 -797.018053 0.0053 MDMin: 46 23:02:10 -797.018465 0.0053 MDMin: 47 23:02:10 -797.018864 0.0051 MDMin: 48 23:02:11 -797.019243 0.0053 MDMin: 49 23:02:11 -797.019576 0.0054 MDMin: 50 23:02:11 -797.019863 0.0050 MDMin: 51 23:02:11 -797.020120 0.0050 MDMin: 52 23:02:11 -797.020372 0.0048 MDMin: 53 23:02:11 -797.020637 0.0048 MDMin: 54 23:02:12 -797.020917 0.0046 MDMin: 55 23:02:12 -797.021204 0.0046 MDMin: 56 23:02:12 -797.021494 0.0043 MDMin: 57 23:02:12 -797.021780 0.0048 MDMin: 58 23:02:13 -797.022039 0.0043 MDMin: 59 23:02:13 -797.022264 0.0046 MDMin: 60 23:02:13 -797.022457 0.0042 MDMin: 61 23:02:13 -797.022637 0.0043 MDMin: 62 23:02:14 -797.022822 0.0040 MDMin: 63 23:02:14 -797.023010 0.0041 MDMin: 64 23:02:14 -797.023207 0.0039 MDMin: 65 23:02:14 -797.023401 0.0040 MDMin: 66 23:02:14 -797.023598 0.0036 MDMin: 67 23:02:15 -797.023780 0.0040 MDMin: 68 23:02:15 -797.023942 0.0036 MDMin: 69 23:02:15 -797.024074 0.0037 MDMin: 70 23:02:15 -797.024194 0.0034 MDMin: 71 23:02:16 -797.024317 0.0034 MDMin: 72 23:02:16 -797.024444 0.0032 MDMin: 73 23:02:16 -797.024576 0.0032 MDMin: 74 23:02:16 -797.024709 0.0030 MDMin: 75 23:02:17 -797.024843 0.0032 MDMin: 76 23:02:17 -797.024977 0.0030 MDMin: 77 23:02:17 -797.025096 0.0030 MDMin: 78 23:02:17 -797.025201 0.0029 MDMin: 79 23:02:18 -797.025295 0.0028 MDMin: 80 23:02:18 -797.025382 0.0027 MDMin: 81 23:02:18 -797.025468 0.0027 MDMin: 82 23:02:19 -797.025557 0.0026 MDMin: 83 23:02:19 -797.025645 0.0026 MDMin: 84 23:02:19 -797.025734 0.0025 MDMin: 85 23:02:19 -797.025816 0.0025 MDMin: 86 23:02:20 -797.025896 0.0026 MDMin: 87 23:02:20 -797.025965 0.0025 MDMin: 88 23:02:20 -797.026029 0.0025 MDMin: 89 23:02:20 -797.026086 0.0023 MDMin: 90 23:02:20 -797.026145 0.0023 MDMin: 91 23:02:21 -797.026199 0.0022 MDMin: 92 23:02:21 -797.026254 0.0022 MDMin: 93 23:02:21 -797.026309 0.0021 MDMin: 94 23:02:21 -797.026364 0.0022 MDMin: 95 23:02:21 -797.026416 0.0021 MDMin: 96 23:02:22 -797.026464 0.0022 MDMin: 97 23:02:22 -797.026507 0.0021 MDMin: 98 23:02:22 -797.026549 0.0021 MDMin: 99 23:02:22 -797.026585 0.0018 MDMin: 100 23:02:23 -797.026621 0.0020 MDMin: 101 23:02:23 -797.026658 0.0020 MDMin: 102 23:02:23 -797.026695 0.0020 MDMin: 103 23:02:24 -797.026732 0.0019 MDMin: 104 23:02:24 -797.026767 0.0019 MDMin: 105 23:02:24 -797.026802 0.0019 MDMin: 106 23:02:25 -797.026830 0.0018 MDMin: 107 23:02:25 -797.026856 0.0018 MDMin: 108 23:02:25 -797.026879 0.0018 MDMin: 109 23:02:26 -797.026902 0.0017 MDMin: 110 23:02:26 -797.026924 0.0017 MDMin: 111 23:02:26 -797.026948 0.0017 MDMin: 112 23:02:27 -797.026972 0.0024 MDMin: 113 23:02:27 -797.026995 0.0018 MDMin: 114 23:02:27 -797.027017 0.0017 MDMin: 115 23:02:28 -797.027038 0.0017 MDMin: 116 23:02:28 -797.027057 0.0016 MDMin: 117 23:02:28 -797.027072 0.0016 MDMin: 118 23:02:28 -797.027088 0.0016 MDMin: 119 23:02:29 -797.027101 0.0015 MDMin: 120 23:02:29 -797.027116 0.0015 MDMin: 121 23:02:29 -797.027130 0.0014 MDMin: 122 23:02:30 -797.027145 0.0014 MDMin: 123 23:02:30 -797.027159 0.0013 MDMin: 124 23:02:30 -797.027173 0.0014 MDMin: 125 23:02:30 -797.027185 0.0014 MDMin: 126 23:02:31 -797.027198 0.0015 MDMin: 127 23:02:31 -797.027209 0.0013 MDMin: 128 23:02:31 -797.027221 0.0013 MDMin: 129 23:02:31 -797.027231 0.0013 MDMin: 130 23:02:32 -797.027242 0.0013 MDMin: 131 23:02:32 -797.027251 0.0013 MDMin: 132 23:02:32 -797.027260 0.0013 MDMin: 133 23:02:33 -797.027269 0.0012 MDMin: 134 23:02:33 -797.027279 0.0012 MDMin: 135 23:02:33 -797.027289 0.0012 MDMin: 136 23:02:33 -797.027298 0.0012 MDMin: 137 23:02:34 -797.027307 0.0012 MDMin: 138 23:02:34 -797.027314 0.0012 MDMin: 139 23:02:34 -797.027321 0.0011 MDMin: 140 23:02:34 -797.027326 0.0011 MDMin: 141 23:02:35 -797.027333 0.0012 MDMin: 142 23:02:35 -797.027339 0.0015 MDMin: 143 23:02:35 -797.027346 0.0011 MDMin: 144 23:02:36 -797.027351 0.0011 MDMin: 145 23:02:36 -797.027357 0.0013 MDMin: 146 23:02:36 -797.027363 0.0012 MDMin: 147 23:02:37 -797.027369 0.0010 MDMin: 148 23:02:37 -797.027375 0.0011 MDMin: 149 23:02:37 -797.027379 0.0010 MDMin: 150 23:02:37 -797.027385 0.0010 MDMin: 151 23:02:38 -797.027389 0.0012 MDMin: 152 23:02:38 -797.027393 0.0013 MDMin: 153 23:02:38 -797.027397 0.0010 Optimization terminated successfully. Current function value: 797.025338 Iterations: 15 Function evaluations: 30 Formation Energy: 1.41188764609 Migration Energy: 0.263562605514 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:02:43 -1379.020683 0.7579 MDMin: 1 23:02:43 -1379.069357 0.7101 MDMin: 2 23:02:44 -1379.192440 0.5782 MDMin: 3 23:02:44 -1379.335499 0.3992 MDMin: 4 23:02:44 -1379.451708 0.2160 MDMin: 5 23:02:45 -1379.526747 0.0938 MDMin: 6 23:02:45 -1379.571041 0.0542 MDMin: 7 23:02:45 -1379.595562 0.0292 MDMin: 8 23:02:46 -1379.605848 0.0374 MDMin: 9 23:02:46 -1379.609608 0.0169 MDMin: 10 23:02:47 -1379.611250 0.0147 MDMin: 11 23:02:47 -1379.612890 0.0134 MDMin: 12 23:02:47 -1379.614546 0.0121 MDMin: 13 23:02:48 -1379.616175 0.0110 MDMin: 14 23:02:48 -1379.617717 0.0099 MDMin: 15 23:02:48 -1379.619080 0.0107 MDMin: 16 23:02:49 -1379.620026 0.0103 MDMin: 17 23:02:49 -1379.620578 0.0084 MDMin: 18 23:02:50 -1379.621113 0.0081 MDMin: 19 23:02:50 -1379.621702 0.0079 MDMin: 20 23:02:50 -1379.622333 0.0078 MDMin: 21 23:02:51 -1379.622998 0.0075 MDMin: 22 23:02:51 -1379.623702 0.0073 MDMin: 23 23:02:52 -1379.624425 0.0070 MDMin: 24 23:02:52 -1379.625138 0.0068 MDMin: 25 23:02:53 -1379.625793 0.0067 MDMin: 26 23:02:53 -1379.626310 0.0066 MDMin: 27 23:02:53 -1379.626646 0.0063 MDMin: 28 23:02:54 -1379.626938 0.0060 MDMin: 29 23:02:54 -1379.627261 0.0058 MDMin: 30 23:02:54 -1379.627619 0.0056 MDMin: 31 23:02:55 -1379.628008 0.0054 MDMin: 32 23:02:55 -1379.628422 0.0053 MDMin: 33 23:02:55 -1379.628866 0.0051 MDMin: 34 23:02:56 -1379.629328 0.0051 MDMin: 35 23:02:56 -1379.629802 0.0049 MDMin: 36 23:02:56 -1379.630269 0.0048 MDMin: 37 23:02:57 -1379.630689 0.0045 MDMin: 38 23:02:57 -1379.631058 0.0046 MDMin: 39 23:02:58 -1379.631373 0.0045 MDMin: 40 23:02:58 -1379.631677 0.0044 MDMin: 41 23:02:59 -1379.631978 0.0045 MDMin: 42 23:02:59 -1379.632313 0.0043 MDMin: 43 23:02:59 -1379.632664 0.0044 MDMin: 44 23:03:00 -1379.633020 0.0045 MDMin: 45 23:03:00 -1379.633392 0.0045 MDMin: 46 23:03:01 -1379.633776 0.0047 MDMin: 47 23:03:01 -1379.634175 0.0046 MDMin: 48 23:03:01 -1379.634578 0.0045 MDMin: 49 23:03:02 -1379.634961 0.0045 MDMin: 50 23:03:02 -1379.635328 0.0046 MDMin: 51 23:03:03 -1379.635673 0.0045 MDMin: 52 23:03:03 -1379.635993 0.0045 MDMin: 53 23:03:04 -1379.636301 0.0046 MDMin: 54 23:03:04 -1379.636614 0.0045 MDMin: 55 23:03:04 -1379.636936 0.0047 MDMin: 56 23:03:05 -1379.637262 0.0046 MDMin: 57 23:03:05 -1379.637598 0.0047 MDMin: 58 23:03:06 -1379.637933 0.0045 MDMin: 59 23:03:06 -1379.638269 0.0044 MDMin: 60 23:03:07 -1379.638604 0.0045 MDMin: 61 23:03:07 -1379.638927 0.0043 MDMin: 62 23:03:07 -1379.639228 0.0045 MDMin: 63 23:03:08 -1379.639513 0.0043 MDMin: 64 23:03:08 -1379.639785 0.0045 MDMin: 65 23:03:09 -1379.640068 0.0043 MDMin: 66 23:03:09 -1379.640352 0.0044 MDMin: 67 23:03:09 -1379.640637 0.0043 MDMin: 68 23:03:10 -1379.640931 0.0043 MDMin: 69 23:03:10 -1379.641244 0.0041 MDMin: 70 23:03:10 -1379.641549 0.0042 MDMin: 71 23:03:11 -1379.641846 0.0039 MDMin: 72 23:03:11 -1379.642132 0.0041 MDMin: 73 23:03:12 -1379.642402 0.0039 MDMin: 74 23:03:12 -1379.642658 0.0040 MDMin: 75 23:03:12 -1379.642899 0.0038 MDMin: 76 23:03:13 -1379.643135 0.0039 MDMin: 77 23:03:13 -1379.643375 0.0037 MDMin: 78 23:03:14 -1379.643612 0.0037 MDMin: 79 23:03:14 -1379.643845 0.0035 MDMin: 80 23:03:15 -1379.644072 0.0036 MDMin: 81 23:03:15 -1379.644298 0.0035 MDMin: 82 23:03:15 -1379.644514 0.0036 MDMin: 83 23:03:16 -1379.644730 0.0034 MDMin: 84 23:03:16 -1379.644937 0.0035 MDMin: 85 23:03:17 -1379.645139 0.0033 MDMin: 86 23:03:17 -1379.645338 0.0034 MDMin: 87 23:03:17 -1379.645530 0.0033 MDMin: 88 23:03:18 -1379.645716 0.0033 MDMin: 89 23:03:18 -1379.645903 0.0032 MDMin: 90 23:03:19 -1379.646086 0.0032 MDMin: 91 23:03:19 -1379.646255 0.0032 MDMin: 92 23:03:20 -1379.646413 0.0032 MDMin: 93 23:03:20 -1379.646562 0.0032 MDMin: 94 23:03:20 -1379.646702 0.0031 MDMin: 95 23:03:21 -1379.646838 0.0030 MDMin: 96 23:03:21 -1379.646973 0.0032 MDMin: 97 23:03:22 -1379.647111 0.0031 MDMin: 98 23:03:22 -1379.647248 0.0031 MDMin: 99 23:03:23 -1379.647385 0.0030 MDMin: 100 23:03:23 -1379.647512 0.0030 MDMin: 101 23:03:23 -1379.647636 0.0029 MDMin: 102 23:03:24 -1379.647749 0.0029 MDMin: 103 23:03:24 -1379.647860 0.0027 MDMin: 104 23:03:25 -1379.647965 0.0028 MDMin: 105 23:03:25 -1379.648070 0.0027 MDMin: 106 23:03:25 -1379.648173 0.0026 MDMin: 107 23:03:26 -1379.648277 0.0027 MDMin: 108 23:03:26 -1379.648375 0.0026 MDMin: 109 23:03:26 -1379.648471 0.0026 MDMin: 110 23:03:27 -1379.648559 0.0026 MDMin: 111 23:03:27 -1379.648645 0.0026 MDMin: 112 23:03:27 -1379.648724 0.0025 MDMin: 113 23:03:28 -1379.648802 0.0025 MDMin: 114 23:03:28 -1379.648876 0.0025 MDMin: 115 23:03:28 -1379.648953 0.0024 MDMin: 116 23:03:28 -1379.649026 0.0024 MDMin: 117 23:03:29 -1379.649100 0.0024 MDMin: 118 23:03:29 -1379.649170 0.0024 MDMin: 119 23:03:30 -1379.649241 0.0024 MDMin: 120 23:03:30 -1379.649305 0.0024 MDMin: 121 23:03:30 -1379.649367 0.0023 MDMin: 122 23:03:30 -1379.649424 0.0023 MDMin: 123 23:03:31 -1379.649482 0.0022 MDMin: 124 23:03:31 -1379.649541 0.0022 MDMin: 125 23:03:31 -1379.649600 0.0027 MDMin: 126 23:03:32 -1379.649662 0.0026 MDMin: 127 23:03:32 -1379.649722 0.0023 MDMin: 128 23:03:33 -1379.649780 0.0022 MDMin: 129 23:03:33 -1379.649835 0.0022 MDMin: 130 23:03:33 -1379.649888 0.0022 MDMin: 131 23:03:34 -1379.649937 0.0021 MDMin: 132 23:03:34 -1379.649984 0.0021 MDMin: 133 23:03:34 -1379.650031 0.0021 MDMin: 134 23:03:35 -1379.650076 0.0021 MDMin: 135 23:03:35 -1379.650118 0.0020 MDMin: 136 23:03:36 -1379.650160 0.0020 MDMin: 137 23:03:36 -1379.650199 0.0020 MDMin: 138 23:03:36 -1379.650240 0.0020 MDMin: 139 23:03:37 -1379.650278 0.0019 MDMin: 140 23:03:37 -1379.650319 0.0020 MDMin: 141 23:03:38 -1379.650356 0.0019 MDMin: 142 23:03:38 -1379.650392 0.0020 MDMin: 143 23:03:39 -1379.650426 0.0019 MDMin: 144 23:03:39 -1379.650459 0.0020 MDMin: 145 23:03:39 -1379.650491 0.0019 MDMin: 146 23:03:40 -1379.650520 0.0019 MDMin: 147 23:03:40 -1379.650550 0.0019 MDMin: 148 23:03:41 -1379.650580 0.0019 MDMin: 149 23:03:41 -1379.650610 0.0018 MDMin: 150 23:03:41 -1379.650643 0.0018 MDMin: 151 23:03:42 -1379.650674 0.0019 MDMin: 152 23:03:42 -1379.650702 0.0020 MDMin: 153 23:03:43 -1379.650734 0.0019 MDMin: 154 23:03:43 -1379.650764 0.0018 MDMin: 155 23:03:43 -1379.650793 0.0018 MDMin: 156 23:03:44 -1379.650819 0.0018 MDMin: 157 23:03:44 -1379.650843 0.0018 MDMin: 158 23:03:45 -1379.650869 0.0021 MDMin: 159 23:03:45 -1379.650891 0.0021 MDMin: 160 23:03:46 -1379.650915 0.0019 MDMin: 161 23:03:46 -1379.650937 0.0018 MDMin: 162 23:03:46 -1379.650961 0.0018 MDMin: 163 23:03:47 -1379.650982 0.0017 MDMin: 164 23:03:47 -1379.651007 0.0017 MDMin: 165 23:03:48 -1379.651027 0.0017 MDMin: 166 23:03:48 -1379.651047 0.0017 MDMin: 167 23:03:48 -1379.651067 0.0018 MDMin: 168 23:03:49 -1379.651084 0.0016 MDMin: 169 23:03:49 -1379.651101 0.0016 MDMin: 170 23:03:50 -1379.651117 0.0016 MDMin: 171 23:03:50 -1379.651135 0.0016 MDMin: 172 23:03:50 -1379.651152 0.0016 MDMin: 173 23:03:51 -1379.651170 0.0016 MDMin: 174 23:03:51 -1379.651187 0.0016 MDMin: 175 23:03:52 -1379.651204 0.0016 MDMin: 176 23:03:52 -1379.651217 0.0015 MDMin: 177 23:03:53 -1379.651230 0.0015 MDMin: 178 23:03:53 -1379.651242 0.0017 MDMin: 179 23:03:54 -1379.651254 0.0015 MDMin: 180 23:03:54 -1379.651267 0.0015 MDMin: 181 23:03:55 -1379.651280 0.0015 MDMin: 182 23:03:55 -1379.651296 0.0015 MDMin: 183 23:03:56 -1379.651309 0.0014 MDMin: 184 23:03:56 -1379.651323 0.0014 MDMin: 185 23:03:57 -1379.651334 0.0014 MDMin: 186 23:03:57 -1379.651345 0.0014 MDMin: 187 23:03:57 -1379.651355 0.0014 MDMin: 188 23:03:58 -1379.651366 0.0014 MDMin: 189 23:03:58 -1379.651374 0.0014 MDMin: 190 23:03:59 -1379.651383 0.0014 MDMin: 191 23:03:59 -1379.651392 0.0014 MDMin: 192 23:04:00 -1379.651401 0.0014 MDMin: 193 23:04:00 -1379.651410 0.0014 MDMin: 194 23:04:01 -1379.651418 0.0014 MDMin: 195 23:04:01 -1379.651428 0.0013 MDMin: 196 23:04:01 -1379.651435 0.0013 MDMin: 197 23:04:02 -1379.651444 0.0016 MDMin: 198 23:04:02 -1379.651450 0.0013 MDMin: 199 23:04:03 -1379.651457 0.0013 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1379.649338 Iterations: 15 Function evaluations: 30 Formation Energy: 1.41160450279 Migration Energy: 0.25925809564 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.26871535935305246, 1.412728618726419] [5, 0.26356260551381183, 1.4118876460927368] [6, 0.259258095640007, 1.411604502793125] [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: [0.26871535935305246, 0.26356260551381183] Fitting Results: (array([0.25815644, 0.675771 ]), 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: [0.26356260551381183, 0.259258095640007] Fitting Results: (array([0.25334531, 1.27716227]), 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: [0.26871535935305246, 0.26356260551381183, 0.259258095640007] Fitting Results: (array([0.25604045, 0.82870356]), array([1.25454539e-06]), 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: [1.412728618726419, 1.4118876460927368] Fitting Results: (array([1.41100531, 0.11029149]), 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: [1.4118876460927368, 1.411604502793125] Fitting Results: (array([1.41121557, 0.08400955]), 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: [1.412728618726419, 1.4118876460927368, 1.411604502793125] Fitting Results: (array([1.41109779, 0.10360805]), array([2.39600134e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.2533453073518136, 0.0026976323497505963] Vacancy Formation Energy: [1.411215569689263, 0.00014349002207910764] FIRE Uncertainty: 8.19548022264e-05 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.2533453073518136 "source-unit" "eV" "source-std-uncert-value" 0.0026976323497505963 } "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" 6.12623418868 "source-unit" "angstrom" } "host-b" { "source-value" 6.12623418868 "source-unit" "angstrom" } "host-c" { "source-value" 6.12623418868 "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" [ "Sr" ] } } { "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" 1.411215569689263 "source-unit" "eV" "source-std-uncert-value" 0.00014349002207910764 } "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" 6.12623418868 "source-unit" "angstrom" } "host-b" { "source-value" 6.12623418868 "source-unit" "angstrom" } "host-c" { "source-value" 6.12623418868 "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" [ "Sr" ] } "reservoir-cohesive-potential-energy" { "source-value" -6.402411126605195 "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" 6.12623418868 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.12623418868 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.12623418868 "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" [ "Sr" ] } } ]