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: Al Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004 fcc [4.032988503575325] 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 16:44:21 -741.176854 2.1661 MDMin: 1 16:44:21 -741.530488 1.5861 MDMin: 2 16:44:22 -742.001629 0.4082 MDMin: 3 16:44:23 -742.176807 0.1566 MDMin: 4 16:44:24 -742.215659 0.1630 MDMin: 5 16:44:25 -742.236289 0.0972 MDMin: 6 16:44:26 -742.247765 0.0651 MDMin: 7 16:44:28 -742.258247 0.0623 MDMin: 8 16:44:29 -742.262894 0.0763 MDMin: 9 16:44:30 -742.269847 0.0415 MDMin: 10 16:44:31 -742.273300 0.0339 MDMin: 11 16:44:32 -742.276594 0.0308 MDMin: 12 16:44:32 -742.280418 0.0289 MDMin: 13 16:44:33 -742.283271 0.0413 MDMin: 14 16:44:34 -742.285026 0.0484 MDMin: 15 16:44:35 -742.287220 0.0268 MDMin: 16 16:44:36 -742.288799 0.0247 MDMin: 17 16:44:37 -742.290556 0.0263 MDMin: 18 16:44:38 -742.292233 0.0315 MDMin: 19 16:44:39 -742.293511 0.0333 MDMin: 20 16:44:40 -742.294273 0.0218 MDMin: 21 16:44:40 -742.295215 0.0208 MDMin: 22 16:44:41 -742.296411 0.0222 MDMin: 23 16:44:43 -742.297554 0.0304 MDMin: 24 16:44:44 -742.298156 0.0213 MDMin: 25 16:44:45 -742.298637 0.0191 MDMin: 26 16:44:46 -742.299341 0.0188 MDMin: 27 16:44:47 -742.300231 0.0195 MDMin: 28 16:44:48 -742.301048 0.0330 MDMin: 29 16:44:49 -742.301454 0.0180 MDMin: 30 16:44:50 -742.301825 0.0166 MDMin: 31 16:44:51 -742.302362 0.0159 MDMin: 32 16:44:52 -742.303026 0.0173 MDMin: 33 16:44:53 -742.303617 0.0262 MDMin: 34 16:44:55 -742.303894 0.0155 MDMin: 35 16:44:56 -742.304190 0.0140 MDMin: 36 16:44:57 -742.304603 0.0140 MDMin: 37 16:44:58 -742.305090 0.0147 MDMin: 38 16:44:59 -742.305479 0.0169 MDMin: 39 16:45:00 -742.305671 0.0125 MDMin: 40 16:45:01 -742.305917 0.0118 MDMin: 41 16:45:02 -742.306252 0.0119 MDMin: 42 16:45:03 -742.306624 0.0126 MDMin: 43 16:45:04 -742.306881 0.0165 MDMin: 44 16:45:06 -742.306999 0.0099 MDMin: 45 16:45:07 -742.307197 0.0096 MDMin: 46 16:45:08 -742.307474 0.0095 MDMin: 47 16:45:09 -742.307790 0.0103 MDMin: 48 16:45:10 -742.308049 0.0158 MDMin: 49 16:45:11 -742.308117 0.0081 MDMin: 50 16:45:12 -742.308262 0.0079 MDMin: 51 16:45:13 -742.308457 0.0079 MDMin: 52 16:45:14 -742.308676 0.0089 MDMin: 53 16:45:15 -742.308816 0.0121 MDMin: 54 16:45:16 -742.308854 0.0071 MDMin: 55 16:45:18 -742.308949 0.0070 MDMin: 56 16:45:19 -742.309059 0.0070 MDMin: 57 16:45:20 -742.309169 0.0076 MDMin: 58 16:45:21 -742.309237 0.0066 MDMin: 59 16:45:23 -742.309293 0.0061 MDMin: 60 16:45:24 -742.309366 0.0058 MDMin: 61 16:45:26 -742.309455 0.0061 MDMin: 62 16:45:27 -742.309537 0.0065 MDMin: 63 16:45:28 -742.309584 0.0058 MDMin: 64 16:45:29 -742.309624 0.0050 MDMin: 65 16:45:30 -742.309679 0.0050 MDMin: 66 16:45:30 -742.309746 0.0050 MDMin: 67 16:45:32 -742.309803 0.0057 MDMin: 68 16:45:33 -742.309836 0.0047 MDMin: 69 16:45:34 -742.309866 0.0043 MDMin: 70 16:45:36 -742.309906 0.0042 MDMin: 71 16:45:37 -742.309956 0.0044 MDMin: 72 16:45:39 -742.310001 0.0049 MDMin: 73 16:45:39 -742.310025 0.0041 MDMin: 74 16:45:41 -742.310046 0.0036 MDMin: 75 16:45:43 -742.310076 0.0036 MDMin: 76 16:45:44 -742.310113 0.0036 MDMin: 77 16:45:45 -742.310146 0.0042 MDMin: 78 16:45:47 -742.310163 0.0033 MDMin: 79 16:45:47 -742.310179 0.0031 MDMin: 80 16:45:48 -742.310201 0.0030 MDMin: 81 16:45:50 -742.310228 0.0031 MDMin: 82 16:45:52 -742.310253 0.0037 MDMin: 83 16:45:53 -742.310265 0.0029 MDMin: 84 16:45:55 -742.310276 0.0025 MDMin: 85 16:45:56 -742.310293 0.0025 MDMin: 86 16:45:59 -742.310312 0.0025 MDMin: 87 16:46:00 -742.310331 0.0031 MDMin: 88 16:46:01 -742.310341 0.0024 MDMin: 89 16:46:02 -742.310349 0.0022 MDMin: 90 16:46:04 -742.310360 0.0021 MDMin: 91 16:46:06 -742.310375 0.0022 MDMin: 92 16:46:08 -742.310390 0.0026 MDMin: 93 16:46:10 -742.310398 0.0022 MDMin: 94 16:46:12 -742.310403 0.0018 MDMin: 95 16:46:14 -742.310411 0.0018 MDMin: 96 16:46:16 -742.310423 0.0017 MDMin: 97 16:46:17 -742.310436 0.0019 MDMin: 98 16:46:19 -742.310447 0.0030 MDMin: 99 16:46:20 -742.310449 0.0016 MDMin: 100 16:46:22 -742.310456 0.0016 MDMin: 101 16:46:24 -742.310464 0.0015 MDMin: 102 16:46:25 -742.310472 0.0018 MDMin: 103 16:46:27 -742.310477 0.0016 MDMin: 104 16:46:29 -742.310480 0.0014 MDMin: 105 16:46:30 -742.310484 0.0014 MDMin: 106 16:46:31 -742.310491 0.0013 MDMin: 107 16:46:33 -742.310499 0.0013 MDMin: 108 16:46:35 -742.310508 0.0018 MDMin: 109 16:46:37 -742.310511 0.0014 MDMin: 110 16:46:38 -742.310512 0.0012 MDMin: 111 16:46:39 -742.310515 0.0012 MDMin: 112 16:46:41 -742.310519 0.0011 MDMin: 113 16:46:42 -742.310523 0.0011 MDMin: 114 16:46:43 -742.310527 0.0012 MDMin: 115 16:46:44 -742.310529 0.0011 MDMin: 116 16:46:47 -742.310531 0.0011 MDMin: 117 16:46:48 -742.310534 0.0010 MDMin: 118 16:46:50 -742.310538 0.0010 MDMin: 119 16:46:53 -742.310541 0.0010 MDMin: 120 16:46:54 -742.310543 0.0010 Optimization terminated successfully. Current function value: 742.306831 Iterations: 15 Function evaluations: 30 Formation Energy: 2.616728239882036 Migration Energy: 0.547401349078882 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:47:06 -1454.489501 2.1700 MDMin: 1 16:47:07 -1454.844198 1.5882 MDMin: 2 16:47:09 -1455.316029 0.4075 MDMin: 3 16:47:10 -1455.490978 0.1575 MDMin: 4 16:47:13 -1455.529548 0.1635 MDMin: 5 16:47:15 -1455.550330 0.0960 MDMin: 6 16:47:17 -1455.561825 0.0650 MDMin: 7 16:47:19 -1455.572234 0.0637 MDMin: 8 16:47:20 -1455.576430 0.0837 MDMin: 9 16:47:21 -1455.583079 0.0408 MDMin: 10 16:47:24 -1455.585787 0.0328 MDMin: 11 16:47:26 -1455.588542 0.0298 MDMin: 12 16:47:28 -1455.591771 0.0289 MDMin: 13 16:47:30 -1455.594601 0.0455 MDMin: 14 16:47:32 -1455.596379 0.0528 MDMin: 15 16:47:35 -1455.597153 0.0254 MDMin: 16 16:47:37 -1455.598387 0.0221 MDMin: 17 16:47:39 -1455.599883 0.0240 MDMin: 18 16:47:41 -1455.601415 0.0303 MDMin: 19 16:47:43 -1455.602431 0.0333 MDMin: 20 16:47:45 -1455.603027 0.0192 MDMin: 21 16:47:46 -1455.603885 0.0191 MDMin: 22 16:47:48 -1455.605023 0.0187 MDMin: 23 16:47:51 -1455.606215 0.0271 MDMin: 24 16:47:52 -1455.606930 0.0296 MDMin: 25 16:47:53 -1455.607331 0.0161 MDMin: 26 16:47:55 -1455.607999 0.0160 MDMin: 27 16:47:57 -1455.608931 0.0152 MDMin: 28 16:47:58 -1455.610022 0.0182 MDMin: 29 16:48:00 -1455.610822 0.0342 MDMin: 30 16:48:01 -1455.611056 0.0139 MDMin: 31 16:48:03 -1455.611580 0.0139 MDMin: 32 16:48:05 -1455.612284 0.0132 MDMin: 33 16:48:07 -1455.613050 0.0192 MDMin: 34 16:48:08 -1455.613510 0.0217 MDMin: 35 16:48:10 -1455.613706 0.0122 MDMin: 36 16:48:12 -1455.614100 0.0121 MDMin: 37 16:48:14 -1455.614660 0.0115 MDMin: 38 16:48:16 -1455.615352 0.0113 MDMin: 39 16:48:18 -1455.616033 0.0218 MDMin: 40 16:48:19 -1455.616271 0.0128 MDMin: 41 16:48:20 -1455.616404 0.0103 MDMin: 42 16:48:22 -1455.616678 0.0099 MDMin: 43 16:48:24 -1455.617070 0.0097 MDMin: 44 16:48:27 -1455.617556 0.0098 MDMin: 45 16:48:29 -1455.618031 0.0183 MDMin: 46 16:48:30 -1455.618199 0.0106 MDMin: 47 16:48:32 -1455.618306 0.0084 MDMin: 48 16:48:35 -1455.618509 0.0083 MDMin: 49 16:48:38 -1455.618801 0.0080 MDMin: 50 16:48:39 -1455.619168 0.0076 MDMin: 51 16:48:41 -1455.619586 0.0090 MDMin: 52 16:48:42 -1455.619907 0.0212 MDMin: 53 16:48:43 -1455.619955 0.0090 MDMin: 54 16:48:46 -1455.620098 0.0085 MDMin: 55 16:48:48 -1455.620206 0.0066 MDMin: 56 16:48:49 -1455.620336 0.0071 MDMin: 57 16:48:51 -1455.620492 0.0063 MDMin: 58 16:48:53 -1455.620642 0.0077 MDMin: 59 16:48:54 -1455.620750 0.0066 MDMin: 60 16:48:55 -1455.620833 0.0063 MDMin: 61 16:48:57 -1455.620937 0.0061 MDMin: 62 16:48:58 -1455.621065 0.0061 MDMin: 63 16:49:00 -1455.621190 0.0076 MDMin: 64 16:49:01 -1455.621272 0.0064 MDMin: 65 16:49:04 -1455.621336 0.0058 MDMin: 66 16:49:06 -1455.621420 0.0053 MDMin: 67 16:49:07 -1455.621526 0.0058 MDMin: 68 16:49:09 -1455.621630 0.0071 MDMin: 69 16:49:10 -1455.621695 0.0058 MDMin: 70 16:49:12 -1455.621744 0.0048 MDMin: 71 16:49:14 -1455.621812 0.0052 MDMin: 72 16:49:16 -1455.621899 0.0046 MDMin: 73 16:49:17 -1455.621989 0.0064 MDMin: 74 16:49:19 -1455.622044 0.0056 MDMin: 75 16:49:21 -1455.622079 0.0047 MDMin: 76 16:49:22 -1455.622132 0.0043 MDMin: 77 16:49:24 -1455.622204 0.0046 MDMin: 78 16:49:26 -1455.622282 0.0051 MDMin: 79 16:49:28 -1455.622341 0.0075 MDMin: 80 16:49:29 -1455.622363 0.0041 MDMin: 81 16:49:31 -1455.622405 0.0039 MDMin: 82 16:49:31 -1455.622464 0.0039 MDMin: 83 16:49:33 -1455.622539 0.0036 MDMin: 84 16:49:34 -1455.622623 0.0041 MDMin: 85 16:49:36 -1455.622682 0.0093 MDMin: 86 16:49:37 -1455.622689 0.0049 MDMin: 87 16:49:39 -1455.622714 0.0038 MDMin: 88 16:49:40 -1455.622732 0.0032 MDMin: 89 16:49:41 -1455.622759 0.0033 MDMin: 90 16:49:43 -1455.622797 0.0030 MDMin: 91 16:49:44 -1455.622841 0.0035 MDMin: 92 16:49:46 -1455.622874 0.0055 MDMin: 93 16:49:47 -1455.622884 0.0029 MDMin: 94 16:49:49 -1455.622906 0.0029 MDMin: 95 16:49:51 -1455.622936 0.0027 MDMin: 96 16:49:52 -1455.622972 0.0029 MDMin: 97 16:49:53 -1455.623004 0.0050 MDMin: 98 16:49:55 -1455.623013 0.0026 MDMin: 99 16:49:57 -1455.623027 0.0024 MDMin: 100 16:49:59 -1455.623048 0.0025 MDMin: 101 16:50:00 -1455.623073 0.0024 MDMin: 102 16:50:02 -1455.623097 0.0041 MDMin: 103 16:50:03 -1455.623106 0.0022 MDMin: 104 16:50:05 -1455.623115 0.0022 MDMin: 105 16:50:06 -1455.623129 0.0021 MDMin: 106 16:50:07 -1455.623146 0.0022 MDMin: 107 16:50:09 -1455.623164 0.0027 MDMin: 108 16:50:11 -1455.623175 0.0027 MDMin: 109 16:50:12 -1455.623181 0.0019 MDMin: 110 16:50:13 -1455.623191 0.0019 MDMin: 111 16:50:15 -1455.623205 0.0018 MDMin: 112 16:50:16 -1455.623222 0.0018 MDMin: 113 16:50:17 -1455.623243 0.0017 MDMin: 114 16:50:20 -1455.623261 0.0032 MDMin: 115 16:50:21 -1455.623265 0.0016 MDMin: 116 16:50:22 -1455.623272 0.0015 MDMin: 117 16:50:24 -1455.623282 0.0015 MDMin: 118 16:50:26 -1455.623293 0.0018 MDMin: 119 16:50:27 -1455.623304 0.0028 MDMin: 120 16:50:29 -1455.623310 0.0016 MDMin: 121 16:50:30 -1455.623313 0.0014 MDMin: 122 16:50:32 -1455.623318 0.0014 MDMin: 123 16:50:34 -1455.623325 0.0014 MDMin: 124 16:50:35 -1455.623334 0.0013 MDMin: 125 16:50:37 -1455.623343 0.0016 MDMin: 126 16:50:38 -1455.623347 0.0013 MDMin: 127 16:50:40 -1455.623349 0.0012 MDMin: 128 16:50:41 -1455.623353 0.0013 MDMin: 129 16:50:43 -1455.623358 0.0012 MDMin: 130 16:50:44 -1455.623364 0.0013 MDMin: 131 16:50:45 -1455.623368 0.0015 MDMin: 132 16:50:47 -1455.623371 0.0012 MDMin: 133 16:50:48 -1455.623374 0.0011 MDMin: 134 16:50:49 -1455.623378 0.0012 MDMin: 135 16:50:51 -1455.623383 0.0017 MDMin: 136 16:50:53 -1455.623387 0.0019 MDMin: 137 16:50:55 -1455.623390 0.0011 MDMin: 138 16:50:57 -1455.623392 0.0011 MDMin: 139 16:50:59 -1455.623396 0.0010 MDMin: 140 16:51:00 -1455.623401 0.0011 MDMin: 141 16:51:03 -1455.623404 0.0014 MDMin: 142 16:51:04 -1455.623406 0.0015 MDMin: 143 16:51:07 -1455.623408 0.0011 MDMin: 144 16:51:08 -1455.623411 0.0010 Optimization terminated successfully. Current function value: 1455.619630 Iterations: 15 Function evaluations: 30 Formation Energy: 2.614905654823815 Migration Energy: 0.5498143511722446 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:51:19 -2518.612996 2.1702 MDMin: 1 16:51:21 -2518.967833 1.5880 MDMin: 2 16:51:22 -2519.439689 0.4070 MDMin: 3 16:51:23 -2519.614515 0.1579 MDMin: 4 16:51:26 -2519.653011 0.1638 MDMin: 5 16:51:28 -2519.673784 0.0960 MDMin: 6 16:51:30 -2519.685291 0.0649 MDMin: 7 16:51:32 -2519.695712 0.0635 MDMin: 8 16:51:34 -2519.699791 0.0834 MDMin: 9 16:51:36 -2519.706530 0.0395 MDMin: 10 16:51:39 -2519.709166 0.0328 MDMin: 11 16:51:41 -2519.711881 0.0297 MDMin: 12 16:51:42 -2519.714975 0.0283 MDMin: 13 16:51:43 -2519.717369 0.0463 MDMin: 14 16:51:44 -2519.719113 0.0419 MDMin: 15 16:51:46 -2519.719970 0.0240 MDMin: 16 16:51:47 -2519.721105 0.0220 MDMin: 17 16:51:47 -2519.722535 0.0226 MDMin: 18 16:51:48 -2519.724051 0.0263 MDMin: 19 16:51:50 -2519.725095 0.0383 MDMin: 20 16:51:52 -2519.725577 0.0186 MDMin: 21 16:51:53 -2519.726332 0.0183 MDMin: 22 16:51:54 -2519.727369 0.0178 MDMin: 23 16:51:55 -2519.728543 0.0192 MDMin: 24 16:51:56 -2519.729325 0.0312 MDMin: 25 16:51:57 -2519.729568 0.0154 MDMin: 26 16:51:59 -2519.730130 0.0151 MDMin: 27 16:52:00 -2519.730872 0.0152 MDMin: 28 16:52:02 -2519.731644 0.0189 MDMin: 29 16:52:03 -2519.732089 0.0184 MDMin: 30 16:52:05 -2519.732341 0.0126 MDMin: 31 16:52:07 -2519.732772 0.0122 MDMin: 32 16:52:08 -2519.733381 0.0120 MDMin: 33 16:52:10 -2519.734097 0.0137 MDMin: 34 16:52:12 -2519.734610 0.0325 MDMin: 35 16:52:13 -2519.734765 0.0108 MDMin: 36 16:52:14 -2519.735122 0.0105 MDMin: 37 16:52:15 -2519.735604 0.0103 MDMin: 38 16:52:16 -2519.736121 0.0144 MDMin: 39 16:52:17 -2519.736421 0.0170 MDMin: 40 16:52:19 -2519.736571 0.0096 MDMin: 41 16:52:20 -2519.736856 0.0094 MDMin: 42 16:52:21 -2519.737269 0.0091 MDMin: 43 16:52:23 -2519.737794 0.0088 MDMin: 44 16:52:25 -2519.738391 0.0109 MDMin: 45 16:52:27 -2519.738801 0.0216 MDMin: 46 16:52:28 -2519.738865 0.0095 MDMin: 47 16:52:30 -2519.739066 0.0091 MDMin: 48 16:52:31 -2519.739227 0.0079 MDMin: 49 16:52:32 -2519.739444 0.0076 MDMin: 50 16:52:34 -2519.739718 0.0077 MDMin: 51 16:52:35 -2519.739995 0.0094 MDMin: 52 16:52:37 -2519.740176 0.0076 MDMin: 53 16:52:38 -2519.740304 0.0070 MDMin: 54 16:52:39 -2519.740482 0.0070 MDMin: 55 16:52:41 -2519.740716 0.0068 MDMin: 56 16:52:42 -2519.740968 0.0070 MDMin: 57 16:52:43 -2519.741136 0.0082 MDMin: 58 16:52:44 -2519.741229 0.0063 MDMin: 59 16:52:45 -2519.741372 0.0061 MDMin: 60 16:52:46 -2519.741571 0.0060 MDMin: 61 16:52:48 -2519.741797 0.0070 MDMin: 62 16:52:49 -2519.741949 0.0085 MDMin: 63 16:52:50 -2519.742008 0.0057 MDMin: 64 16:52:51 -2519.742129 0.0055 MDMin: 65 16:52:53 -2519.742303 0.0054 MDMin: 66 16:52:54 -2519.742522 0.0053 MDMin: 67 16:52:55 -2519.742748 0.0083 MDMin: 68 16:52:57 -2519.742840 0.0067 MDMin: 69 16:52:58 -2519.742873 0.0049 MDMin: 70 16:53:00 -2519.742960 0.0049 MDMin: 71 16:53:01 -2519.743077 0.0047 MDMin: 72 16:53:02 -2519.743208 0.0050 MDMin: 73 16:53:03 -2519.743304 0.0062 MDMin: 74 16:53:04 -2519.743356 0.0047 MDMin: 75 16:53:04 -2519.743434 0.0044 MDMin: 76 16:53:06 -2519.743542 0.0046 MDMin: 77 16:53:07 -2519.743666 0.0051 MDMin: 78 16:53:09 -2519.743754 0.0054 MDMin: 79 16:53:10 -2519.743793 0.0042 MDMin: 80 16:53:11 -2519.743861 0.0042 MDMin: 81 16:53:12 -2519.743960 0.0040 MDMin: 82 16:53:13 -2519.744086 0.0042 MDMin: 83 16:53:15 -2519.744217 0.0059 MDMin: 84 16:53:16 -2519.744274 0.0050 MDMin: 85 16:53:17 -2519.744293 0.0041 MDMin: 86 16:53:18 -2519.744342 0.0037 MDMin: 87 16:53:19 -2519.744407 0.0039 MDMin: 88 16:53:20 -2519.744479 0.0037 MDMin: 89 16:53:21 -2519.744537 0.0043 MDMin: 90 16:53:23 -2519.744572 0.0035 MDMin: 91 16:53:23 -2519.744616 0.0037 MDMin: 92 16:53:25 -2519.744674 0.0034 MDMin: 93 16:53:26 -2519.744738 0.0039 MDMin: 94 16:53:26 -2519.744786 0.0037 MDMin: 95 16:53:27 -2519.744815 0.0034 MDMin: 96 16:53:28 -2519.744853 0.0032 MDMin: 97 16:53:29 -2519.744906 0.0034 MDMin: 98 16:53:30 -2519.744964 0.0032 MDMin: 99 16:53:31 -2519.745006 0.0038 MDMin: 100 16:53:33 -2519.745028 0.0030 MDMin: 101 16:53:34 -2519.745062 0.0031 MDMin: 102 16:53:35 -2519.745109 0.0029 MDMin: 103 16:53:36 -2519.745165 0.0033 MDMin: 104 16:53:37 -2519.745209 0.0038 MDMin: 105 16:53:38 -2519.745225 0.0029 MDMin: 106 16:53:39 -2519.745253 0.0028 MDMin: 107 16:53:40 -2519.745295 0.0028 MDMin: 108 16:53:41 -2519.745347 0.0026 MDMin: 109 16:53:42 -2519.745402 0.0032 MDMin: 110 16:53:43 -2519.745427 0.0031 MDMin: 111 16:53:45 -2519.745434 0.0025 MDMin: 112 16:53:46 -2519.745454 0.0026 MDMin: 113 16:53:47 -2519.745480 0.0024 MDMin: 114 16:53:48 -2519.745509 0.0027 MDMin: 115 16:53:50 -2519.745533 0.0024 MDMin: 116 16:53:51 -2519.745549 0.0025 MDMin: 117 16:53:52 -2519.745567 0.0023 MDMin: 118 16:53:53 -2519.745590 0.0024 MDMin: 119 16:53:53 -2519.745615 0.0023 MDMin: 120 16:53:54 -2519.745635 0.0025 MDMin: 121 16:53:55 -2519.745649 0.0022 MDMin: 122 16:53:56 -2519.745664 0.0023 MDMin: 123 16:53:57 -2519.745685 0.0021 MDMin: 124 16:53:58 -2519.745707 0.0023 MDMin: 125 16:53:59 -2519.745723 0.0022 MDMin: 126 16:54:00 -2519.745734 0.0021 MDMin: 127 16:54:01 -2519.745748 0.0020 MDMin: 128 16:54:02 -2519.745766 0.0021 MDMin: 129 16:54:03 -2519.745786 0.0021 MDMin: 130 16:54:04 -2519.745800 0.0021 MDMin: 131 16:54:05 -2519.745809 0.0019 MDMin: 132 16:54:06 -2519.745821 0.0019 MDMin: 133 16:54:06 -2519.745838 0.0018 MDMin: 134 16:54:07 -2519.745856 0.0020 MDMin: 135 16:54:08 -2519.745868 0.0021 MDMin: 136 16:54:09 -2519.745875 0.0018 MDMin: 137 16:54:10 -2519.745886 0.0018 MDMin: 138 16:54:11 -2519.745900 0.0018 MDMin: 139 16:54:12 -2519.745918 0.0019 MDMin: 140 16:54:13 -2519.745932 0.0019 MDMin: 141 16:54:14 -2519.745937 0.0017 MDMin: 142 16:54:14 -2519.745946 0.0016 MDMin: 143 16:54:15 -2519.745959 0.0016 MDMin: 144 16:54:16 -2519.745975 0.0016 MDMin: 145 16:54:17 -2519.745994 0.0018 MDMin: 146 16:54:18 -2519.746006 0.0022 MDMin: 147 16:54:19 -2519.746007 0.0016 MDMin: 148 16:54:19 -2519.746014 0.0016 MDMin: 149 16:54:20 -2519.746019 0.0015 MDMin: 150 16:54:21 -2519.746027 0.0015 MDMin: 151 16:54:22 -2519.746036 0.0015 MDMin: 152 16:54:23 -2519.746045 0.0017 MDMin: 153 16:54:24 -2519.746050 0.0014 MDMin: 154 16:54:24 -2519.746055 0.0014 MDMin: 155 16:54:25 -2519.746061 0.0014 MDMin: 156 16:54:26 -2519.746069 0.0015 MDMin: 157 16:54:27 -2519.746077 0.0014 MDMin: 158 16:54:27 -2519.746082 0.0015 MDMin: 159 16:54:28 -2519.746086 0.0013 MDMin: 160 16:54:29 -2519.746091 0.0014 MDMin: 161 16:54:30 -2519.746098 0.0013 MDMin: 162 16:54:31 -2519.746105 0.0015 MDMin: 163 16:54:31 -2519.746110 0.0013 MDMin: 164 16:54:32 -2519.746113 0.0013 MDMin: 165 16:54:33 -2519.746118 0.0012 MDMin: 166 16:54:33 -2519.746124 0.0013 MDMin: 167 16:54:34 -2519.746131 0.0012 MDMin: 168 16:54:34 -2519.746135 0.0014 MDMin: 169 16:54:35 -2519.746138 0.0012 MDMin: 170 16:54:36 -2519.746142 0.0012 MDMin: 171 16:54:36 -2519.746147 0.0012 MDMin: 172 16:54:37 -2519.746154 0.0012 MDMin: 173 16:54:38 -2519.746161 0.0011 MDMin: 174 16:54:39 -2519.746164 0.0013 MDMin: 175 16:54:39 -2519.746166 0.0011 MDMin: 176 16:54:40 -2519.746169 0.0011 MDMin: 177 16:54:41 -2519.746174 0.0011 MDMin: 178 16:54:41 -2519.746180 0.0011 MDMin: 179 16:54:42 -2519.746187 0.0011 MDMin: 180 16:54:43 -2519.746195 0.0012 MDMin: 181 16:54:43 -2519.746197 0.0012 MDMin: 182 16:54:44 -2519.746198 0.0011 MDMin: 183 16:54:45 -2519.746200 0.0010 MDMin: 184 16:54:45 -2519.746203 0.0011 MDMin: 185 16:54:46 -2519.746206 0.0010 Optimization terminated successfully. Current function value: 2519.742399 Iterations: 15 Function evaluations: 30 Formation Energy: 2.61430821571048 Migration Energy: 0.5508957730985458 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.547401349078882, 2.616728239882036] [5, 0.5498143511722446, 2.614905654823815] [6, 0.5508957730985458, 2.61430821571048] [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: [0.547401349078882, 0.5498143511722446] Fitting Results: (array([ 0.55234603, -0.31645929]), 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: [0.5498143511722446, 0.5508957730985458] Fitting Results: (array([ 0.55238124, -0.32086145]), 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: [0.547401349078882, 0.5498143511722446, 0.5508957730985458] Fitting Results: (array([ 0.55236151, -0.31757875]), array([6.72208078e-11]), 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: [2.616728239882036, 2.614905654823815] Fitting Results: (array([2.61299343, 0.23902755]), 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: [2.614905654823815, 2.61430821571048] Fitting Results: (array([2.61348756, 0.17726215]), 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: [2.616728239882036, 2.614905654823815, 2.61430821571048] Fitting Results: (array([2.61321076, 0.22332074]), array([1.32331297e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.552381242777531, 1.972833111907324e-05] Vacancy Formation Energy: [2.6134875575877676, 0.000276802347494165] 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" 0.552381242777531 "source-unit" "eV" "source-std-uncert-value" 1.972833111907324e-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" 4.032988503575325 "source-unit" "angstrom" } "host-b" { "source-value" 4.032988503575325 "source-unit" "angstrom" } "host-c" { "source-value" 4.032988503575325 "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" [ "Al" ] } } { "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" 2.6134875575877676 "source-unit" "eV" "source-std-uncert-value" 0.000276802347494165 } "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" 4.032988503575325 "source-unit" "angstrom" } "host-b" { "source-value" 4.032988503575325 "source-unit" "angstrom" } "host-c" { "source-value" 4.032988503575325 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -11.693662123516615 "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" 4.032988503575325 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.032988503575325 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.032988503575325 "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" [ "Al" ] } } ]