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 Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Al__MO_140175748626_001 fcc [4.03298845887] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 22:56:48 -741.176517 2.1667 MDMin: 1 22:56:48 -741.530299 1.5865 MDMin: 2 22:56:48 -742.001589 0.4083 MDMin: 3 22:56:49 -742.176794 0.1567 MDMin: 4 22:56:49 -742.215645 0.1631 MDMin: 5 22:56:50 -742.236291 0.0971 MDMin: 6 22:56:50 -742.247767 0.0652 MDMin: 7 22:56:50 -742.258265 0.0622 MDMin: 8 22:56:51 -742.262900 0.0764 MDMin: 9 22:56:51 -742.269860 0.0415 MDMin: 10 22:56:52 -742.273309 0.0339 MDMin: 11 22:56:52 -742.276600 0.0309 MDMin: 12 22:56:52 -742.280423 0.0288 MDMin: 13 22:56:53 -742.283303 0.0412 MDMin: 14 22:56:54 -742.285142 0.0463 MDMin: 15 22:56:54 -742.287167 0.0268 MDMin: 16 22:56:54 -742.288739 0.0246 MDMin: 17 22:56:55 -742.290485 0.0263 MDMin: 18 22:56:55 -742.292172 0.0306 MDMin: 19 22:56:56 -742.293404 0.0285 MDMin: 20 22:56:56 -742.294143 0.0218 MDMin: 21 22:56:56 -742.295087 0.0211 MDMin: 22 22:56:57 -742.296291 0.0218 MDMin: 23 22:56:57 -742.297443 0.0310 MDMin: 24 22:56:58 -742.298047 0.0212 MDMin: 25 22:56:58 -742.298531 0.0191 MDMin: 26 22:56:58 -742.299243 0.0189 MDMin: 27 22:56:59 -742.300150 0.0193 MDMin: 28 22:56:59 -742.300996 0.0329 MDMin: 29 22:57:00 -742.301401 0.0179 MDMin: 30 22:57:00 -742.301769 0.0166 MDMin: 31 22:57:01 -742.302306 0.0159 MDMin: 32 22:57:01 -742.302980 0.0171 MDMin: 33 22:57:01 -742.303594 0.0266 MDMin: 34 22:57:02 -742.303883 0.0157 MDMin: 35 22:57:02 -742.304165 0.0139 MDMin: 36 22:57:03 -742.304567 0.0138 MDMin: 37 22:57:03 -742.305059 0.0144 MDMin: 38 22:57:04 -742.305484 0.0170 MDMin: 39 22:57:04 -742.305692 0.0129 MDMin: 40 22:57:05 -742.305912 0.0119 MDMin: 41 22:57:05 -742.306217 0.0118 MDMin: 42 22:57:05 -742.306577 0.0122 MDMin: 43 22:57:06 -742.306872 0.0164 MDMin: 44 22:57:06 -742.307012 0.0105 MDMin: 45 22:57:07 -742.307189 0.0100 MDMin: 46 22:57:07 -742.307423 0.0099 MDMin: 47 22:57:07 -742.307695 0.0108 MDMin: 48 22:57:08 -742.307888 0.0117 MDMin: 49 22:57:08 -742.307976 0.0084 MDMin: 50 22:57:08 -742.308119 0.0081 MDMin: 51 22:57:09 -742.308318 0.0081 MDMin: 52 22:57:09 -742.308551 0.0084 MDMin: 53 22:57:09 -742.308726 0.0135 MDMin: 54 22:57:10 -742.308775 0.0069 MDMin: 55 22:57:10 -742.308880 0.0067 MDMin: 56 22:57:10 -742.309021 0.0067 MDMin: 57 22:57:11 -742.309179 0.0072 MDMin: 58 22:57:11 -742.309282 0.0097 MDMin: 59 22:57:12 -742.309310 0.0061 MDMin: 60 22:57:12 -742.309379 0.0058 MDMin: 61 22:57:12 -742.309464 0.0060 MDMin: 62 22:57:13 -742.309546 0.0061 MDMin: 63 22:57:13 -742.309595 0.0058 MDMin: 64 22:57:13 -742.309634 0.0050 MDMin: 65 22:57:14 -742.309686 0.0049 MDMin: 66 22:57:14 -742.309751 0.0049 MDMin: 67 22:57:15 -742.309814 0.0055 MDMin: 68 22:57:15 -742.309846 0.0047 MDMin: 69 22:57:15 -742.309873 0.0042 MDMin: 70 22:57:16 -742.309912 0.0041 MDMin: 71 22:57:16 -742.309961 0.0042 MDMin: 72 22:57:17 -742.310011 0.0046 MDMin: 73 22:57:17 -742.310038 0.0043 MDMin: 74 22:57:17 -742.310055 0.0035 MDMin: 75 22:57:18 -742.310082 0.0033 MDMin: 76 22:57:18 -742.310119 0.0033 MDMin: 77 22:57:19 -742.310163 0.0035 MDMin: 78 22:57:19 -742.310198 0.0054 MDMin: 79 22:57:19 -742.310207 0.0028 MDMin: 80 22:57:20 -742.310226 0.0028 MDMin: 81 22:57:20 -742.310252 0.0027 MDMin: 82 22:57:21 -742.310280 0.0031 MDMin: 83 22:57:21 -742.310297 0.0035 MDMin: 84 22:57:22 -742.310302 0.0024 MDMin: 85 22:57:22 -742.310316 0.0023 MDMin: 86 22:57:22 -742.310333 0.0023 MDMin: 87 22:57:23 -742.310353 0.0026 MDMin: 88 22:57:23 -742.310365 0.0029 MDMin: 89 22:57:24 -742.310370 0.0019 MDMin: 90 22:57:24 -742.310380 0.0019 MDMin: 91 22:57:25 -742.310394 0.0018 MDMin: 92 22:57:25 -742.310410 0.0019 MDMin: 93 22:57:25 -742.310425 0.0030 MDMin: 94 22:57:26 -742.310429 0.0017 MDMin: 95 22:57:26 -742.310435 0.0016 MDMin: 96 22:57:27 -742.310444 0.0016 MDMin: 97 22:57:27 -742.310456 0.0015 MDMin: 98 22:57:28 -742.310467 0.0023 MDMin: 99 22:57:28 -742.310470 0.0014 MDMin: 100 22:57:28 -742.310473 0.0014 MDMin: 101 22:57:29 -742.310478 0.0014 MDMin: 102 22:57:29 -742.310485 0.0014 MDMin: 103 22:57:30 -742.310494 0.0013 MDMin: 104 22:57:30 -742.310500 0.0021 MDMin: 105 22:57:31 -742.310502 0.0013 MDMin: 106 22:57:31 -742.310506 0.0012 MDMin: 107 22:57:31 -742.310511 0.0012 MDMin: 108 22:57:32 -742.310515 0.0012 MDMin: 109 22:57:32 -742.310518 0.0012 MDMin: 110 22:57:33 -742.310520 0.0011 MDMin: 111 22:57:33 -742.310523 0.0011 MDMin: 112 22:57:33 -742.310527 0.0010 MDMin: 113 22:57:34 -742.310532 0.0011 MDMin: 114 22:57:34 -742.310534 0.0010 Optimization terminated successfully. Current function value: 742.306828 Iterations: 15 Function evaluations: 30 Formation Energy: 2.61672397834 Migration Energy: 0.547408753056 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:57:44 -1454.489466 2.1700 MDMin: 1 22:57:44 -1454.844175 1.5881 MDMin: 2 22:57:45 -1455.316016 0.4075 MDMin: 3 22:57:46 -1455.490947 0.1576 MDMin: 4 22:57:47 -1455.529514 0.1636 MDMin: 5 22:57:47 -1455.550316 0.0960 MDMin: 6 22:57:48 -1455.561809 0.0649 MDMin: 7 22:57:49 -1455.572236 0.0637 MDMin: 8 22:57:49 -1455.576426 0.0837 MDMin: 9 22:57:50 -1455.583075 0.0408 MDMin: 10 22:57:51 -1455.585783 0.0329 MDMin: 11 22:57:51 -1455.588536 0.0296 MDMin: 12 22:57:52 -1455.591766 0.0288 MDMin: 13 22:57:53 -1455.594609 0.0449 MDMin: 14 22:57:54 -1455.596372 0.0529 MDMin: 15 22:57:54 -1455.597119 0.0253 MDMin: 16 22:57:55 -1455.598347 0.0221 MDMin: 17 22:57:56 -1455.599840 0.0242 MDMin: 18 22:57:57 -1455.601364 0.0293 MDMin: 19 22:57:57 -1455.602365 0.0321 MDMin: 20 22:57:58 -1455.602963 0.0192 MDMin: 21 22:57:59 -1455.603826 0.0189 MDMin: 22 22:57:59 -1455.604969 0.0184 MDMin: 23 22:58:00 -1455.606169 0.0262 MDMin: 24 22:58:01 -1455.606894 0.0308 MDMin: 25 22:58:01 -1455.607299 0.0162 MDMin: 26 22:58:02 -1455.607970 0.0161 MDMin: 27 22:58:03 -1455.608908 0.0152 MDMin: 28 22:58:04 -1455.610006 0.0167 MDMin: 29 22:58:04 -1455.610827 0.0293 MDMin: 30 22:58:05 -1455.611067 0.0140 MDMin: 31 22:58:06 -1455.611592 0.0139 MDMin: 32 22:58:07 -1455.612304 0.0132 MDMin: 33 22:58:07 -1455.613104 0.0161 MDMin: 34 22:58:08 -1455.613627 0.0224 MDMin: 35 22:58:09 -1455.613810 0.0122 MDMin: 36 22:58:10 -1455.614205 0.0121 MDMin: 37 22:58:10 -1455.614750 0.0114 MDMin: 38 22:58:11 -1455.615378 0.0130 MDMin: 39 22:58:12 -1455.615831 0.0209 MDMin: 40 22:58:13 -1455.615976 0.0105 MDMin: 41 22:58:14 -1455.616284 0.0104 MDMin: 42 22:58:15 -1455.616708 0.0100 MDMin: 43 22:58:15 -1455.617206 0.0111 MDMin: 44 22:58:16 -1455.617587 0.0179 MDMin: 45 22:58:17 -1455.617702 0.0090 MDMin: 46 22:58:17 -1455.617938 0.0089 MDMin: 47 22:58:18 -1455.618266 0.0087 MDMin: 48 22:58:19 -1455.618657 0.0092 MDMin: 49 22:58:20 -1455.618985 0.0156 MDMin: 50 22:58:20 -1455.619085 0.0078 MDMin: 51 22:58:21 -1455.619254 0.0075 MDMin: 52 22:58:22 -1455.619493 0.0075 MDMin: 53 22:58:22 -1455.619785 0.0078 MDMin: 54 22:58:23 -1455.620044 0.0148 MDMin: 55 22:58:24 -1455.620125 0.0066 MDMin: 56 22:58:25 -1455.620238 0.0069 MDMin: 57 22:58:26 -1455.620402 0.0063 MDMin: 58 22:58:26 -1455.620602 0.0074 MDMin: 59 22:58:27 -1455.620778 0.0125 MDMin: 60 22:58:28 -1455.620847 0.0066 MDMin: 61 22:58:29 -1455.620933 0.0058 MDMin: 62 22:58:30 -1455.621054 0.0062 MDMin: 63 22:58:31 -1455.621201 0.0063 MDMin: 64 22:58:31 -1455.621331 0.0100 MDMin: 65 22:58:32 -1455.621389 0.0052 MDMin: 66 22:58:33 -1455.621456 0.0056 MDMin: 67 22:58:34 -1455.621549 0.0050 MDMin: 68 22:58:35 -1455.621661 0.0059 MDMin: 69 22:58:35 -1455.621760 0.0084 MDMin: 70 22:58:36 -1455.621808 0.0054 MDMin: 71 22:58:37 -1455.621860 0.0046 MDMin: 72 22:58:38 -1455.621933 0.0050 MDMin: 73 22:58:38 -1455.622020 0.0050 MDMin: 74 22:58:39 -1455.622097 0.0075 MDMin: 75 22:58:40 -1455.622136 0.0041 MDMin: 76 22:58:41 -1455.622178 0.0046 MDMin: 77 22:58:42 -1455.622235 0.0040 MDMin: 78 22:58:42 -1455.622303 0.0047 MDMin: 79 22:58:43 -1455.622364 0.0065 MDMin: 80 22:58:44 -1455.622395 0.0043 MDMin: 81 22:58:45 -1455.622428 0.0037 MDMin: 82 22:58:46 -1455.622473 0.0040 MDMin: 83 22:58:47 -1455.622527 0.0039 MDMin: 84 22:58:47 -1455.622575 0.0057 MDMin: 85 22:58:48 -1455.622600 0.0033 MDMin: 86 22:58:49 -1455.622627 0.0037 MDMin: 87 22:58:50 -1455.622662 0.0033 MDMin: 88 22:58:50 -1455.622705 0.0037 MDMin: 89 22:58:51 -1455.622743 0.0050 MDMin: 90 22:58:52 -1455.622763 0.0035 MDMin: 91 22:58:52 -1455.622784 0.0030 MDMin: 92 22:58:53 -1455.622812 0.0032 MDMin: 93 22:58:54 -1455.622846 0.0030 MDMin: 94 22:58:54 -1455.622877 0.0044 MDMin: 95 22:58:55 -1455.622894 0.0027 MDMin: 96 22:58:56 -1455.622910 0.0029 MDMin: 97 22:58:57 -1455.622933 0.0026 MDMin: 98 22:58:58 -1455.622959 0.0029 MDMin: 99 22:58:58 -1455.622984 0.0039 MDMin: 100 22:58:59 -1455.622998 0.0028 MDMin: 101 22:59:00 -1455.623011 0.0024 MDMin: 102 22:59:01 -1455.623029 0.0026 MDMin: 103 22:59:01 -1455.623050 0.0023 MDMin: 104 22:59:02 -1455.623071 0.0034 MDMin: 105 22:59:03 -1455.623083 0.0023 MDMin: 106 22:59:04 -1455.623093 0.0023 MDMin: 107 22:59:04 -1455.623106 0.0021 MDMin: 108 22:59:05 -1455.623124 0.0023 MDMin: 109 22:59:06 -1455.623141 0.0029 MDMin: 110 22:59:07 -1455.623152 0.0024 MDMin: 111 22:59:07 -1455.623159 0.0019 MDMin: 112 22:59:08 -1455.623170 0.0020 MDMin: 113 22:59:09 -1455.623184 0.0018 MDMin: 114 22:59:10 -1455.623200 0.0023 MDMin: 115 22:59:11 -1455.623211 0.0029 MDMin: 116 22:59:11 -1455.623216 0.0018 MDMin: 117 22:59:12 -1455.623224 0.0017 MDMin: 118 22:59:13 -1455.623236 0.0017 MDMin: 119 22:59:14 -1455.623251 0.0016 MDMin: 120 22:59:14 -1455.623269 0.0015 MDMin: 121 22:59:15 -1455.623288 0.0017 MDMin: 122 22:59:16 -1455.623299 0.0041 MDMin: 123 22:59:16 -1455.623300 0.0023 MDMin: 124 22:59:17 -1455.623305 0.0015 MDMin: 125 22:59:18 -1455.623307 0.0016 MDMin: 126 22:59:19 -1455.623311 0.0014 MDMin: 127 22:59:19 -1455.623318 0.0013 MDMin: 128 22:59:20 -1455.623326 0.0014 MDMin: 129 22:59:21 -1455.623334 0.0017 MDMin: 130 22:59:22 -1455.623337 0.0014 MDMin: 131 22:59:22 -1455.623340 0.0013 MDMin: 132 22:59:23 -1455.623345 0.0013 MDMin: 133 22:59:24 -1455.623351 0.0012 MDMin: 134 22:59:24 -1455.623356 0.0016 MDMin: 135 22:59:25 -1455.623360 0.0012 MDMin: 136 22:59:26 -1455.623362 0.0012 MDMin: 137 22:59:26 -1455.623366 0.0011 MDMin: 138 22:59:27 -1455.623371 0.0012 MDMin: 139 22:59:28 -1455.623376 0.0016 MDMin: 140 22:59:29 -1455.623380 0.0015 MDMin: 141 22:59:29 -1455.623382 0.0011 MDMin: 142 22:59:30 -1455.623385 0.0011 MDMin: 143 22:59:30 -1455.623389 0.0011 MDMin: 144 22:59:31 -1455.623394 0.0010 MDMin: 145 22:59:32 -1455.623397 0.0014 MDMin: 146 22:59:32 -1455.623399 0.0010 MDMin: 147 22:59:33 -1455.623401 0.0010 Optimization terminated successfully. Current function value: 1455.619625 Iterations: 15 Function evaluations: 30 Formation Energy: 2.6148888653 Migration Energy: 0.549836389461 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:59:46 -2518.612742 2.1707 MDMin: 1 22:59:47 -2518.967698 1.5883 MDMin: 2 22:59:48 -2519.439660 0.4070 MDMin: 3 22:59:49 -2519.614505 0.1580 MDMin: 4 22:59:50 -2519.652998 0.1640 MDMin: 5 22:59:51 -2519.673793 0.0959 MDMin: 6 22:59:52 -2519.685298 0.0650 MDMin: 7 22:59:53 -2519.695736 0.0634 MDMin: 8 22:59:54 -2519.699804 0.0835 MDMin: 9 22:59:56 -2519.706544 0.0394 MDMin: 10 22:59:58 -2519.709175 0.0327 MDMin: 11 22:59:59 -2519.711885 0.0298 MDMin: 12 23:00:00 -2519.714978 0.0285 MDMin: 13 23:00:02 -2519.717394 0.0460 MDMin: 14 23:00:03 -2519.719124 0.0413 MDMin: 15 23:00:04 -2519.719943 0.0241 MDMin: 16 23:00:05 -2519.721073 0.0220 MDMin: 17 23:00:07 -2519.722503 0.0226 MDMin: 18 23:00:08 -2519.724019 0.0256 MDMin: 19 23:00:10 -2519.725051 0.0369 MDMin: 20 23:00:11 -2519.725521 0.0186 MDMin: 21 23:00:12 -2519.726281 0.0182 MDMin: 22 23:00:13 -2519.727327 0.0177 MDMin: 23 23:00:14 -2519.728530 0.0192 MDMin: 24 23:00:16 -2519.729376 0.0318 MDMin: 25 23:00:17 -2519.729623 0.0153 MDMin: 26 23:00:18 -2519.730191 0.0150 MDMin: 27 23:00:20 -2519.730931 0.0150 MDMin: 28 23:00:21 -2519.731692 0.0190 MDMin: 29 23:00:22 -2519.732129 0.0164 MDMin: 30 23:00:23 -2519.732391 0.0125 MDMin: 31 23:00:24 -2519.732823 0.0123 MDMin: 32 23:00:26 -2519.733425 0.0121 MDMin: 33 23:00:27 -2519.734108 0.0165 MDMin: 34 23:00:28 -2519.734552 0.0259 MDMin: 35 23:00:30 -2519.734710 0.0108 MDMin: 36 23:00:31 -2519.735061 0.0106 MDMin: 37 23:00:32 -2519.735551 0.0103 MDMin: 38 23:00:33 -2519.736116 0.0127 MDMin: 39 23:00:34 -2519.736496 0.0236 MDMin: 40 23:00:36 -2519.736624 0.0096 MDMin: 41 23:00:37 -2519.736912 0.0093 MDMin: 42 23:00:38 -2519.737311 0.0091 MDMin: 43 23:00:39 -2519.737762 0.0110 MDMin: 44 23:00:40 -2519.738054 0.0184 MDMin: 45 23:00:42 -2519.738164 0.0085 MDMin: 46 23:00:43 -2519.738400 0.0083 MDMin: 47 23:00:44 -2519.738737 0.0081 MDMin: 48 23:00:46 -2519.739144 0.0081 MDMin: 49 23:00:47 -2519.739478 0.0208 MDMin: 50 23:00:48 -2519.739575 0.0075 MDMin: 51 23:00:49 -2519.739769 0.0074 MDMin: 52 23:00:51 -2519.740047 0.0071 MDMin: 53 23:00:52 -2519.740397 0.0069 MDMin: 54 23:00:53 -2519.740761 0.0107 MDMin: 55 23:00:54 -2519.740911 0.0096 MDMin: 56 23:00:55 -2519.740963 0.0065 MDMin: 57 23:00:56 -2519.741099 0.0064 MDMin: 58 23:00:58 -2519.741280 0.0063 MDMin: 59 23:00:59 -2519.741482 0.0070 MDMin: 60 23:01:00 -2519.741633 0.0071 MDMin: 61 23:01:01 -2519.741720 0.0059 MDMin: 62 23:01:03 -2519.741841 0.0059 MDMin: 63 23:01:04 -2519.742006 0.0057 MDMin: 64 23:01:05 -2519.742188 0.0066 MDMin: 65 23:01:06 -2519.742313 0.0081 MDMin: 66 23:01:08 -2519.742380 0.0055 MDMin: 67 23:01:09 -2519.742487 0.0053 MDMin: 68 23:01:10 -2519.742638 0.0054 MDMin: 69 23:01:11 -2519.742818 0.0057 MDMin: 70 23:01:12 -2519.742956 0.0075 MDMin: 71 23:01:13 -2519.743004 0.0049 MDMin: 72 23:01:15 -2519.743096 0.0048 MDMin: 73 23:01:16 -2519.743229 0.0047 MDMin: 74 23:01:17 -2519.743400 0.0046 MDMin: 75 23:01:18 -2519.743603 0.0045 MDMin: 76 23:01:19 -2519.743815 0.0062 MDMin: 77 23:01:20 -2519.743895 0.0069 MDMin: 78 23:01:21 -2519.743912 0.0045 MDMin: 79 23:01:22 -2519.743966 0.0042 MDMin: 80 23:01:23 -2519.744019 0.0043 MDMin: 81 23:01:25 -2519.744088 0.0040 MDMin: 82 23:01:26 -2519.744170 0.0043 MDMin: 83 23:01:27 -2519.744241 0.0046 MDMin: 84 23:01:28 -2519.744285 0.0042 MDMin: 85 23:01:29 -2519.744332 0.0038 MDMin: 86 23:01:30 -2519.744394 0.0040 MDMin: 87 23:01:32 -2519.744465 0.0037 MDMin: 88 23:01:33 -2519.744523 0.0043 MDMin: 89 23:01:34 -2519.744560 0.0036 MDMin: 90 23:01:35 -2519.744602 0.0038 MDMin: 91 23:01:36 -2519.744658 0.0035 MDMin: 92 23:01:37 -2519.744720 0.0040 MDMin: 93 23:01:39 -2519.744768 0.0038 MDMin: 94 23:01:40 -2519.744798 0.0036 MDMin: 95 23:01:41 -2519.744836 0.0033 MDMin: 96 23:01:42 -2519.744886 0.0036 MDMin: 97 23:01:43 -2519.744942 0.0033 MDMin: 98 23:01:45 -2519.744982 0.0038 MDMin: 99 23:01:46 -2519.745007 0.0031 MDMin: 100 23:01:47 -2519.745040 0.0033 MDMin: 101 23:01:48 -2519.745086 0.0030 MDMin: 102 23:01:49 -2519.745137 0.0035 MDMin: 103 23:01:50 -2519.745173 0.0035 MDMin: 104 23:01:51 -2519.745192 0.0030 MDMin: 105 23:01:52 -2519.745221 0.0029 MDMin: 106 23:01:54 -2519.745262 0.0030 MDMin: 107 23:01:55 -2519.745311 0.0027 MDMin: 108 23:01:56 -2519.745352 0.0037 MDMin: 109 23:01:58 -2519.745366 0.0027 MDMin: 110 23:01:59 -2519.745390 0.0027 MDMin: 111 23:02:01 -2519.745424 0.0026 MDMin: 112 23:02:02 -2519.745468 0.0028 MDMin: 113 23:02:03 -2519.745511 0.0033 MDMin: 114 23:02:04 -2519.745528 0.0028 MDMin: 115 23:02:05 -2519.745538 0.0025 MDMin: 116 23:02:07 -2519.745559 0.0024 MDMin: 117 23:02:08 -2519.745588 0.0024 MDMin: 118 23:02:09 -2519.745625 0.0023 MDMin: 119 23:02:10 -2519.745669 0.0022 MDMin: 120 23:02:12 -2519.745715 0.0028 MDMin: 121 23:02:13 -2519.745732 0.0027 MDMin: 122 23:02:14 -2519.745735 0.0022 MDMin: 123 23:02:15 -2519.745747 0.0022 MDMin: 124 23:02:16 -2519.745760 0.0020 MDMin: 125 23:02:17 -2519.745777 0.0022 MDMin: 126 23:02:19 -2519.745795 0.0020 MDMin: 127 23:02:20 -2519.745810 0.0022 MDMin: 128 23:02:21 -2519.745820 0.0019 MDMin: 129 23:02:23 -2519.745831 0.0020 MDMin: 130 23:02:24 -2519.745846 0.0018 MDMin: 131 23:02:25 -2519.745862 0.0020 MDMin: 132 23:02:26 -2519.745875 0.0020 MDMin: 133 23:02:28 -2519.745883 0.0019 MDMin: 134 23:02:29 -2519.745893 0.0017 MDMin: 135 23:02:30 -2519.745906 0.0018 MDMin: 136 23:02:32 -2519.745921 0.0019 MDMin: 137 23:02:33 -2519.745932 0.0019 MDMin: 138 23:02:34 -2519.745938 0.0017 MDMin: 139 23:02:35 -2519.745947 0.0017 MDMin: 140 23:02:36 -2519.745958 0.0017 MDMin: 141 23:02:37 -2519.745971 0.0017 MDMin: 142 23:02:38 -2519.745981 0.0019 MDMin: 143 23:02:39 -2519.745986 0.0016 MDMin: 144 23:02:40 -2519.745993 0.0016 MDMin: 145 23:02:41 -2519.746003 0.0016 MDMin: 146 23:02:43 -2519.746015 0.0017 MDMin: 147 23:02:44 -2519.746024 0.0017 MDMin: 148 23:02:45 -2519.746028 0.0015 MDMin: 149 23:02:46 -2519.746034 0.0014 MDMin: 150 23:02:47 -2519.746043 0.0014 MDMin: 151 23:02:48 -2519.746055 0.0014 MDMin: 152 23:02:49 -2519.746065 0.0018 MDMin: 153 23:02:50 -2519.746069 0.0013 MDMin: 154 23:02:52 -2519.746073 0.0014 MDMin: 155 23:02:53 -2519.746079 0.0013 MDMin: 156 23:02:54 -2519.746088 0.0014 MDMin: 157 23:02:55 -2519.746096 0.0016 MDMin: 158 23:02:56 -2519.746100 0.0013 MDMin: 159 23:02:57 -2519.746103 0.0013 MDMin: 160 23:02:59 -2519.746108 0.0013 MDMin: 161 23:03:00 -2519.746114 0.0013 MDMin: 162 23:03:01 -2519.746122 0.0013 MDMin: 163 23:03:02 -2519.746128 0.0015 MDMin: 164 23:03:03 -2519.746130 0.0012 MDMin: 165 23:03:04 -2519.746134 0.0012 MDMin: 166 23:03:06 -2519.746140 0.0012 MDMin: 167 23:03:07 -2519.746147 0.0012 MDMin: 168 23:03:08 -2519.746155 0.0014 MDMin: 169 23:03:10 -2519.746158 0.0012 MDMin: 170 23:03:11 -2519.746159 0.0012 MDMin: 171 23:03:12 -2519.746162 0.0012 MDMin: 172 23:03:14 -2519.746167 0.0012 MDMin: 173 23:03:15 -2519.746171 0.0012 MDMin: 174 23:03:16 -2519.746175 0.0012 MDMin: 175 23:03:17 -2519.746177 0.0011 MDMin: 176 23:03:18 -2519.746180 0.0011 MDMin: 177 23:03:20 -2519.746184 0.0011 MDMin: 178 23:03:22 -2519.746188 0.0011 MDMin: 179 23:03:23 -2519.746192 0.0012 MDMin: 180 23:03:24 -2519.746193 0.0011 MDMin: 181 23:03:26 -2519.746196 0.0011 MDMin: 182 23:03:27 -2519.746199 0.0011 MDMin: 183 23:03:29 -2519.746204 0.0010 MDMin: 184 23:03:31 -2519.746208 0.0010 MDMin: 185 23:03:33 -2519.746209 0.0010 MDMin: 186 23:03:35 -2519.746211 0.0010 MDMin: 187 23:03:36 -2519.746214 0.0010 MDMin: 188 23:03:37 -2519.746217 0.0010 MDMin: 189 23:03:38 -2519.746220 0.0011 MDMin: 190 23:03:39 -2519.746222 0.0010 Optimization terminated successfully. Current function value: 2519.742413 Iterations: 15 Function evaluations: 30 Formation Energy: 2.61428388602 Migration Energy: 0.550906254503 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5474087530559473, 2.6167239783361538] [5, 0.5498363894610065, 2.6148888652978712] [6, 0.5509062545033885, 2.614283886017347] [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: [0.5474087530559473, 0.5498363894610065] Fitting Results: (array([ 0.55238342, -0.31837854]), 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: [0.5498363894610065, 0.5509062545033885] Fitting Results: (array([ 0.55237585, -0.31743249]), 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: [0.5474087530559473, 0.5498363894610065, 0.5509062545033885] Fitting Results: (array([ 0.55238009, -0.31813796]), array([3.10462631e-12]), 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: [2.6167239783361538, 2.6148888652978712] Fitting Results: (array([2.6129635 , 0.24067056]), 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: [2.6148888652978712, 2.614283886017347] Fitting Results: (array([2.61345287, 0.17949935]), 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: [2.6167239783361538, 2.6148888652978712, 2.614283886017347] Fitting Results: (array([2.61317873, 0.22511485]), array([1.29797508e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5523758493418254, 3.454838539401828e-05] Vacancy Formation Energy: [2.6134528705221225, 0.0002752098587506627] FIRE Uncertainty: 2.42484056798e-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" 0.5523758493418254 "source-unit" "eV" "source-std-uncert-value" 3.454838539401828e-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" 4.03298845887 "source-unit" "angstrom" } "host-b" { "source-value" 4.03298845887 "source-unit" "angstrom" } "host-c" { "source-value" 4.03298845887 "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" 2.6134528705221225 "source-unit" "eV" "source-std-uncert-value" 0.0002752098587506627 } "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" 4.03298845887 "source-unit" "angstrom" } "host-b" { "source-value" 4.03298845887 "source-unit" "angstrom" } "host-c" { "source-value" 4.03298845887 "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" -11.69366212351636 "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" 4.03298845887 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03298845887 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03298845887 "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" ] } } ]