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 MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001 fcc [4.049999997019768] 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 16:45:12 -853.009727 0.7341 MDMin: 1 16:45:12 -853.083163 0.5927 MDMin: 2 16:45:13 -853.196434 0.2631 MDMin: 3 16:45:14 -853.247459 0.1321 MDMin: 4 16:45:15 -853.256498 0.1027 MDMin: 5 16:45:16 -853.263496 0.0908 MDMin: 6 16:45:17 -853.267558 0.0724 MDMin: 7 16:45:17 -853.270331 0.0646 MDMin: 8 16:45:17 -853.272359 0.0528 MDMin: 9 16:45:18 -853.273927 0.0456 MDMin: 10 16:45:18 -853.275063 0.0377 MDMin: 11 16:45:19 -853.275975 0.0339 MDMin: 12 16:45:19 -853.276679 0.0292 MDMin: 13 16:45:20 -853.277270 0.0250 MDMin: 14 16:45:21 -853.277721 0.0215 MDMin: 15 16:45:23 -853.278144 0.0192 MDMin: 16 16:45:24 -853.278433 0.0177 MDMin: 17 16:45:24 -853.278681 0.0158 MDMin: 18 16:45:25 -853.278897 0.0146 MDMin: 19 16:45:26 -853.279047 0.0133 MDMin: 20 16:45:28 -853.279160 0.0121 MDMin: 21 16:45:29 -853.279299 0.0112 MDMin: 22 16:45:32 -853.279446 0.0103 MDMin: 23 16:45:33 -853.279547 0.0106 MDMin: 24 16:45:34 -853.279615 0.0086 MDMin: 25 16:45:35 -853.279695 0.0081 MDMin: 26 16:45:37 -853.279794 0.0080 MDMin: 27 16:45:38 -853.279879 0.0084 MDMin: 28 16:45:40 -853.279921 0.0065 MDMin: 29 16:45:41 -853.279968 0.0060 MDMin: 30 16:45:43 -853.280026 0.0059 MDMin: 31 16:45:45 -853.280092 0.0061 MDMin: 32 16:45:46 -853.280126 0.0064 MDMin: 33 16:45:48 -853.280151 0.0045 MDMin: 34 16:45:49 -853.280186 0.0045 MDMin: 35 16:45:52 -853.280231 0.0041 MDMin: 36 16:45:53 -853.280278 0.0066 MDMin: 37 16:45:54 -853.280296 0.0038 MDMin: 38 16:45:56 -853.280311 0.0036 MDMin: 39 16:45:57 -853.280332 0.0033 MDMin: 40 16:45:59 -853.280364 0.0032 MDMin: 41 16:46:00 -853.280392 0.0054 MDMin: 42 16:46:01 -853.280405 0.0036 MDMin: 43 16:46:01 -853.280414 0.0026 MDMin: 44 16:46:03 -853.280428 0.0027 MDMin: 45 16:46:04 -853.280446 0.0025 MDMin: 46 16:46:05 -853.280471 0.0025 MDMin: 47 16:46:05 -853.280490 0.0059 MDMin: 48 16:46:06 -853.280496 0.0021 MDMin: 49 16:46:08 -853.280505 0.0018 MDMin: 50 16:46:09 -853.280515 0.0020 MDMin: 51 16:46:11 -853.280528 0.0024 MDMin: 52 16:46:12 -853.280538 0.0046 MDMin: 53 16:46:14 -853.280540 0.0020 MDMin: 54 16:46:16 -853.280544 0.0022 MDMin: 55 16:46:17 -853.280548 0.0015 MDMin: 56 16:46:18 -853.280552 0.0017 MDMin: 57 16:46:20 -853.280556 0.0015 MDMin: 58 16:46:22 -853.280561 0.0020 MDMin: 59 16:46:24 -853.280564 0.0016 MDMin: 60 16:46:25 -853.280566 0.0015 MDMin: 61 16:46:26 -853.280569 0.0014 MDMin: 62 16:46:27 -853.280573 0.0014 MDMin: 63 16:46:29 -853.280576 0.0017 MDMin: 64 16:46:30 -853.280578 0.0012 MDMin: 65 16:46:32 -853.280580 0.0014 MDMin: 66 16:46:33 -853.280583 0.0012 MDMin: 67 16:46:34 -853.280585 0.0013 MDMin: 68 16:46:35 -853.280587 0.0012 MDMin: 69 16:46:37 -853.280589 0.0012 MDMin: 70 16:46:38 -853.280590 0.0012 MDMin: 71 16:46:40 -853.280592 0.0012 MDMin: 72 16:46:41 -853.280594 0.0011 MDMin: 73 16:46:43 -853.280595 0.0010 MDMin: 74 16:46:44 -853.280596 0.0012 MDMin: 75 16:46:45 -853.280597 0.0011 MDMin: 76 16:46:46 -853.280599 0.0012 MDMin: 77 16:46:47 -853.280600 0.0010 MDMin: 78 16:46:50 -853.280601 0.0011 MDMin: 79 16:46:51 -853.280602 0.0010 MDMin: 80 16:46:52 -853.280603 0.0011 MDMin: 81 16:46:53 -853.280604 0.0010 MDMin: 82 16:46:53 -853.280605 0.0010 MDMin: 83 16:46:54 -853.280605 0.0010 Optimization terminated successfully. Current function value: 853.277839 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1802847707383535 Migration Energy: 0.5568761119220653 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:47:03 -1671.144479 0.7346 MDMin: 1 16:47:05 -1671.218011 0.5930 MDMin: 2 16:47:06 -1671.331268 0.2630 MDMin: 3 16:47:08 -1671.383573 0.1326 MDMin: 4 16:47:11 -1671.395138 0.0952 MDMin: 5 16:47:13 -1671.402495 0.0771 MDMin: 6 16:47:15 -1671.406255 0.0630 MDMin: 7 16:47:17 -1671.409796 0.0472 MDMin: 8 16:47:19 -1671.411935 0.0353 MDMin: 9 16:47:21 -1671.413083 0.0309 MDMin: 10 16:47:22 -1671.413502 0.0267 MDMin: 11 16:47:24 -1671.414063 0.0232 MDMin: 12 16:47:25 -1671.414788 0.0194 MDMin: 13 16:47:28 -1671.415498 0.0154 MDMin: 14 16:47:30 -1671.415904 0.0279 MDMin: 15 16:47:32 -1671.416060 0.0151 MDMin: 16 16:47:34 -1671.416263 0.0136 MDMin: 17 16:47:35 -1671.416389 0.0102 MDMin: 18 16:47:36 -1671.416552 0.0092 MDMin: 19 16:47:37 -1671.416741 0.0091 MDMin: 20 16:47:38 -1671.416919 0.0142 MDMin: 21 16:47:41 -1671.416996 0.0072 MDMin: 22 16:47:44 -1671.417067 0.0064 MDMin: 23 16:47:46 -1671.417166 0.0060 MDMin: 24 16:47:48 -1671.417285 0.0070 MDMin: 25 16:47:51 -1671.417385 0.0095 MDMin: 26 16:47:52 -1671.417428 0.0048 MDMin: 27 16:47:54 -1671.417475 0.0047 MDMin: 28 16:47:56 -1671.417542 0.0044 MDMin: 29 16:47:59 -1671.417615 0.0053 MDMin: 30 16:48:01 -1671.417667 0.0060 MDMin: 31 16:48:02 -1671.417688 0.0036 MDMin: 32 16:48:03 -1671.417722 0.0035 MDMin: 33 16:48:06 -1671.417771 0.0033 MDMin: 34 16:48:07 -1671.417825 0.0042 MDMin: 35 16:48:09 -1671.417863 0.0080 MDMin: 36 16:48:10 -1671.417870 0.0036 MDMin: 37 16:48:12 -1671.417891 0.0029 MDMin: 38 16:48:13 -1671.417912 0.0034 MDMin: 39 16:48:14 -1671.417931 0.0027 MDMin: 40 16:48:16 -1671.417949 0.0031 MDMin: 41 16:48:17 -1671.417965 0.0024 MDMin: 42 16:48:18 -1671.417981 0.0029 MDMin: 43 16:48:20 -1671.417997 0.0023 MDMin: 44 16:48:21 -1671.418010 0.0028 MDMin: 45 16:48:24 -1671.418024 0.0022 MDMin: 46 16:48:27 -1671.418035 0.0026 MDMin: 47 16:48:29 -1671.418048 0.0022 MDMin: 48 16:48:30 -1671.418058 0.0026 MDMin: 49 16:48:32 -1671.418069 0.0021 MDMin: 50 16:48:33 -1671.418078 0.0023 MDMin: 51 16:48:34 -1671.418088 0.0020 MDMin: 52 16:48:36 -1671.418096 0.0023 MDMin: 53 16:48:39 -1671.418106 0.0020 MDMin: 54 16:48:41 -1671.418112 0.0021 MDMin: 55 16:48:43 -1671.418120 0.0018 MDMin: 56 16:48:45 -1671.418127 0.0020 MDMin: 57 16:48:47 -1671.418134 0.0018 MDMin: 58 16:48:47 -1671.418140 0.0019 MDMin: 59 16:48:50 -1671.418146 0.0016 MDMin: 60 16:48:51 -1671.418151 0.0017 MDMin: 61 16:48:53 -1671.418158 0.0016 MDMin: 62 16:48:54 -1671.418163 0.0018 MDMin: 63 16:48:56 -1671.418167 0.0015 MDMin: 64 16:48:57 -1671.418172 0.0015 MDMin: 65 16:48:58 -1671.418176 0.0014 MDMin: 66 16:48:59 -1671.418181 0.0016 MDMin: 67 16:49:00 -1671.418185 0.0014 MDMin: 68 16:49:02 -1671.418189 0.0014 MDMin: 69 16:49:04 -1671.418192 0.0013 MDMin: 70 16:49:05 -1671.418196 0.0013 MDMin: 71 16:49:07 -1671.418199 0.0012 MDMin: 72 16:49:08 -1671.418203 0.0013 MDMin: 73 16:49:09 -1671.418205 0.0012 MDMin: 74 16:49:11 -1671.418209 0.0012 MDMin: 75 16:49:13 -1671.418211 0.0012 MDMin: 76 16:49:16 -1671.418214 0.0011 MDMin: 77 16:49:17 -1671.418216 0.0012 MDMin: 78 16:49:19 -1671.418219 0.0010 MDMin: 79 16:49:21 -1671.418221 0.0012 MDMin: 80 16:49:22 -1671.418223 0.0011 MDMin: 81 16:49:23 -1671.418225 0.0011 MDMin: 82 16:49:24 -1671.418227 0.0010 MDMin: 83 16:49:26 -1671.418229 0.0011 MDMin: 84 16:49:27 -1671.418231 0.0010 MDMin: 85 16:49:28 -1671.418233 0.0011 MDMin: 86 16:49:29 -1671.418234 0.0010 MDMin: 87 16:49:30 -1671.418236 0.0010 MDMin: 88 16:49:32 -1671.418237 0.0010 MDMin: 89 16:49:33 -1671.418239 0.0010 MDMin: 90 16:49:35 -1671.418240 0.0010 MDMin: 91 16:49:36 -1671.418242 0.0010 MDMin: 92 16:49:37 -1671.418243 0.0010 Optimization terminated successfully. Current function value: 1671.415480 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1778699021267585 Migration Energy: 0.553649905840075 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:49:41 -2891.637480 0.7366 MDMin: 1 16:49:42 -2891.711179 0.5945 MDMin: 2 16:49:43 -2891.824566 0.2634 MDMin: 3 16:49:45 -2891.876848 0.1324 MDMin: 4 16:49:47 -2891.887560 0.0953 MDMin: 5 16:49:48 -2891.895172 0.0794 MDMin: 6 16:49:50 -2891.898975 0.0642 MDMin: 7 16:49:53 -2891.902060 0.0515 MDMin: 8 16:49:54 -2891.903553 0.0397 MDMin: 9 16:49:55 -2891.905029 0.0369 MDMin: 10 16:49:57 -2891.906006 0.0319 MDMin: 11 16:50:00 -2891.907201 0.0254 MDMin: 12 16:50:01 -2891.908311 0.0189 MDMin: 13 16:50:04 -2891.908776 0.0402 MDMin: 14 16:50:06 -2891.909013 0.0156 MDMin: 15 16:50:07 -2891.909332 0.0166 MDMin: 16 16:50:09 -2891.909442 0.0135 MDMin: 17 16:50:10 -2891.909678 0.0123 MDMin: 18 16:50:11 -2891.909961 0.0110 MDMin: 19 16:50:13 -2891.910190 0.0132 MDMin: 20 16:50:15 -2891.910290 0.0094 MDMin: 21 16:50:18 -2891.910418 0.0088 MDMin: 22 16:50:21 -2891.910599 0.0079 MDMin: 23 16:50:23 -2891.910781 0.0102 MDMin: 24 16:50:24 -2891.910873 0.0068 MDMin: 25 16:50:25 -2891.910928 0.0064 MDMin: 26 16:50:26 -2891.911025 0.0060 MDMin: 27 16:50:28 -2891.911162 0.0056 MDMin: 28 16:50:29 -2891.911311 0.0052 MDMin: 29 16:50:31 -2891.911394 0.0101 MDMin: 30 16:50:32 -2891.911412 0.0050 MDMin: 31 16:50:33 -2891.911465 0.0044 MDMin: 32 16:50:35 -2891.911520 0.0044 MDMin: 33 16:50:38 -2891.911567 0.0041 MDMin: 34 16:50:40 -2891.911618 0.0041 MDMin: 35 16:50:41 -2891.911661 0.0038 MDMin: 36 16:50:42 -2891.911701 0.0037 MDMin: 37 16:50:44 -2891.911738 0.0035 MDMin: 38 16:50:45 -2891.911775 0.0034 MDMin: 39 16:50:47 -2891.911811 0.0032 MDMin: 40 16:50:49 -2891.911842 0.0031 MDMin: 41 16:50:51 -2891.911871 0.0030 MDMin: 42 16:50:52 -2891.911899 0.0028 MDMin: 43 16:50:53 -2891.911928 0.0028 MDMin: 44 16:50:55 -2891.911953 0.0026 MDMin: 45 16:50:56 -2891.911977 0.0026 MDMin: 46 16:50:58 -2891.911997 0.0025 MDMin: 47 16:50:59 -2891.912021 0.0024 MDMin: 48 16:51:00 -2891.912041 0.0023 MDMin: 49 16:51:02 -2891.912061 0.0021 MDMin: 50 16:51:03 -2891.912077 0.0023 MDMin: 51 16:51:04 -2891.912095 0.0021 MDMin: 52 16:51:06 -2891.912111 0.0021 MDMin: 53 16:51:07 -2891.912126 0.0020 MDMin: 54 16:51:08 -2891.912139 0.0020 MDMin: 55 16:51:10 -2891.912151 0.0019 MDMin: 56 16:51:11 -2891.912163 0.0019 MDMin: 57 16:51:13 -2891.912175 0.0018 MDMin: 58 16:51:14 -2891.912187 0.0018 MDMin: 59 16:51:15 -2891.912196 0.0018 MDMin: 60 16:51:16 -2891.912207 0.0018 MDMin: 61 16:51:18 -2891.912216 0.0017 MDMin: 62 16:51:19 -2891.912227 0.0017 MDMin: 63 16:51:19 -2891.912234 0.0016 MDMin: 64 16:51:20 -2891.912243 0.0016 MDMin: 65 16:51:21 -2891.912251 0.0016 MDMin: 66 16:51:22 -2891.912261 0.0016 MDMin: 67 16:51:24 -2891.912267 0.0015 MDMin: 68 16:51:25 -2891.912275 0.0014 MDMin: 69 16:51:26 -2891.912281 0.0016 MDMin: 70 16:51:27 -2891.912289 0.0014 MDMin: 71 16:51:28 -2891.912295 0.0015 MDMin: 72 16:51:29 -2891.912302 0.0014 MDMin: 73 16:51:30 -2891.912307 0.0014 MDMin: 74 16:51:32 -2891.912313 0.0014 MDMin: 75 16:51:33 -2891.912319 0.0014 MDMin: 76 16:51:34 -2891.912325 0.0013 MDMin: 77 16:51:35 -2891.912329 0.0013 MDMin: 78 16:51:36 -2891.912334 0.0013 MDMin: 79 16:51:37 -2891.912340 0.0013 MDMin: 80 16:51:38 -2891.912344 0.0013 MDMin: 81 16:51:39 -2891.912349 0.0013 MDMin: 82 16:51:41 -2891.912352 0.0012 MDMin: 83 16:51:42 -2891.912357 0.0012 MDMin: 84 16:51:44 -2891.912361 0.0012 MDMin: 85 16:51:46 -2891.912365 0.0012 MDMin: 86 16:51:47 -2891.912368 0.0012 MDMin: 87 16:51:49 -2891.912372 0.0012 MDMin: 88 16:51:50 -2891.912375 0.0012 MDMin: 89 16:51:52 -2891.912379 0.0012 MDMin: 90 16:51:53 -2891.912382 0.0011 MDMin: 91 16:51:55 -2891.912385 0.0010 Optimization terminated successfully. Current function value: 2891.909626 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1769942178584643 Migration Energy: 0.5523799437237358 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5568761119220653, 1.1802847707383535] [5, 0.553649905840075, 1.1778699021267585] [6, 0.5523799437237358, 1.1769942178584643] [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: [0.5568761119220653, 0.553649905840075] Fitting Results: (array([0.55026503, 0.42310899]), 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: [0.553649905840075, 0.5523799437237358] Fitting Results: (array([0.55063549, 0.37680195]), 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: [0.5568761119220653, 0.553649905840075, 0.5523799437237358] Fitting Results: (array([0.55042796, 0.41133321]), array([7.43817381e-09]), 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: [1.1802847707383535, 1.1778699021267585] Fitting Results: (array([1.17533627, 0.31670408]), 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: [1.1778699021267585, 1.1769942178584643] Fitting Results: (array([1.17579135, 0.25981841]), 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: [1.1802847707383535, 1.1778699021267585, 1.1769942178584643] Fitting Results: (array([1.17553642, 0.30223817]), array([1.12247817e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5506354902672258, 0.00020752558463577042] Vacancy Formation Energy: [1.1757913548525658, 0.0002549338101003329] 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" 0.5506354902672258 "source-unit" "eV" "source-std-uncert-value" 0.00020752558463577042 } "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" 4.049999997019768 "source-unit" "angstrom" } "host-b" { "source-value" 4.049999997019768 "source-unit" "angstrom" } "host-c" { "source-value" 4.049999997019768 "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" 1.1757913548525658 "source-unit" "eV" "source-std-uncert-value" 0.0002549338101003329 } "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" 4.049999997019768 "source-unit" "angstrom" } "host-b" { "source-value" 4.049999997019768 "source-unit" "angstrom" } "host-c" { "source-value" 4.049999997019768 "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" -13.41200000046965 "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" 4.049999997019768 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049999997019768 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049999997019768 "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" ] } } ]