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: Ni MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 fcc [3.521391749382019] 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 16:12:13 -1130.899671 2.6562 MDMin: 1 16:12:14 -1131.355871 1.4756 MDMin: 2 16:12:15 -1131.643955 0.4202 MDMin: 3 16:12:16 -1131.705627 0.2073 MDMin: 4 16:12:17 -1131.737207 0.1438 MDMin: 5 16:12:17 -1131.753815 0.2328 MDMin: 6 16:12:18 -1131.757399 0.1111 MDMin: 7 16:12:19 -1131.760278 0.0839 MDMin: 8 16:12:20 -1131.762851 0.1017 MDMin: 9 16:12:22 -1131.764566 0.0941 MDMin: 10 16:12:23 -1131.765669 0.0739 MDMin: 11 16:12:23 -1131.766724 0.0777 MDMin: 12 16:12:25 -1131.767643 0.0756 MDMin: 13 16:12:26 -1131.768263 0.0635 MDMin: 14 16:12:27 -1131.768728 0.0433 MDMin: 15 16:12:28 -1131.769213 0.0436 MDMin: 16 16:12:28 -1131.769654 0.0573 MDMin: 17 16:12:29 -1131.769950 0.0425 MDMin: 18 16:12:30 -1131.770179 0.0269 MDMin: 19 16:12:31 -1131.770433 0.0317 MDMin: 20 16:12:32 -1131.770668 0.0359 MDMin: 21 16:12:32 -1131.770818 0.0283 MDMin: 22 16:12:33 -1131.770938 0.0144 MDMin: 23 16:12:34 -1131.771083 0.0189 MDMin: 24 16:12:35 -1131.771215 0.0227 MDMin: 25 16:12:36 -1131.771289 0.0155 MDMin: 26 16:12:37 -1131.771350 0.0082 MDMin: 27 16:12:38 -1131.771429 0.0101 MDMin: 28 16:12:39 -1131.771504 0.0139 MDMin: 29 16:12:40 -1131.771541 0.0089 MDMin: 30 16:12:41 -1131.771569 0.0046 MDMin: 31 16:12:41 -1131.771612 0.0057 MDMin: 32 16:12:42 -1131.771657 0.0082 MDMin: 33 16:12:44 -1131.771677 0.0068 MDMin: 34 16:12:45 -1131.771688 0.0033 MDMin: 35 16:12:45 -1131.771711 0.0029 MDMin: 36 16:12:46 -1131.771743 0.0024 MDMin: 37 16:12:47 -1131.771778 0.0029 MDMin: 38 16:12:48 -1131.771799 0.0112 MDMin: 39 16:12:50 -1131.771801 0.0036 MDMin: 40 16:12:51 -1131.771810 0.0079 MDMin: 41 16:12:52 -1131.771812 0.0025 MDMin: 42 16:12:53 -1131.771819 0.0053 MDMin: 43 16:12:54 -1131.771821 0.0017 MDMin: 44 16:12:54 -1131.771827 0.0034 MDMin: 45 16:12:55 -1131.771829 0.0011 MDMin: 46 16:12:56 -1131.771834 0.0020 MDMin: 47 16:12:57 -1131.771836 0.0006 Optimization terminated successfully. Current function value: 1131.764843 Iterations: 15 Function evaluations: 30 Formation Energy: 1.508022507363421 Migration Energy: 1.4771343103050185 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:13:00 -2216.699082 2.6568 MDMin: 1 16:13:01 -2217.155470 1.4754 MDMin: 2 16:13:02 -2217.443573 0.4207 MDMin: 3 16:13:03 -2217.505266 0.2074 MDMin: 4 16:13:04 -2217.536736 0.1440 MDMin: 5 16:13:05 -2217.553007 0.2332 MDMin: 6 16:13:06 -2217.556478 0.1073 MDMin: 7 16:13:07 -2217.559465 0.0852 MDMin: 8 16:13:09 -2217.562077 0.1024 MDMin: 9 16:13:10 -2217.563871 0.0925 MDMin: 10 16:13:11 -2217.565142 0.0754 MDMin: 11 16:13:12 -2217.566371 0.0827 MDMin: 12 16:13:13 -2217.567477 0.0804 MDMin: 13 16:13:15 -2217.568283 0.0692 MDMin: 14 16:13:16 -2217.568912 0.0510 MDMin: 15 16:13:18 -2217.569564 0.0481 MDMin: 16 16:13:19 -2217.570197 0.0638 MDMin: 17 16:13:20 -2217.570679 0.0539 MDMin: 18 16:13:21 -2217.571058 0.0379 MDMin: 19 16:13:22 -2217.571464 0.0406 MDMin: 20 16:13:24 -2217.571867 0.0451 MDMin: 21 16:13:25 -2217.572174 0.0436 MDMin: 22 16:13:26 -2217.572418 0.0253 MDMin: 23 16:13:28 -2217.572688 0.0291 MDMin: 24 16:13:29 -2217.572960 0.0323 MDMin: 25 16:13:30 -2217.573157 0.0301 MDMin: 26 16:13:31 -2217.573308 0.0151 MDMin: 27 16:13:33 -2217.573486 0.0183 MDMin: 28 16:13:34 -2217.573669 0.0216 MDMin: 29 16:13:35 -2217.573795 0.0203 MDMin: 30 16:13:37 -2217.573885 0.0093 MDMin: 31 16:13:38 -2217.574001 0.0110 MDMin: 32 16:13:39 -2217.574127 0.0144 MDMin: 33 16:13:40 -2217.574208 0.0144 MDMin: 34 16:13:41 -2217.574259 0.0065 MDMin: 35 16:13:42 -2217.574335 0.0071 MDMin: 36 16:13:43 -2217.574426 0.0092 MDMin: 37 16:13:44 -2217.574482 0.0114 MDMin: 38 16:13:45 -2217.574508 0.0046 MDMin: 39 16:13:47 -2217.574559 0.0043 MDMin: 40 16:13:48 -2217.574631 0.0042 MDMin: 41 16:13:50 -2217.574691 0.0108 MDMin: 42 16:13:51 -2217.574705 0.0031 MDMin: 43 16:13:53 -2217.574730 0.0030 MDMin: 44 16:13:54 -2217.574765 0.0026 MDMin: 45 16:13:55 -2217.574799 0.0055 MDMin: 46 16:13:56 -2217.574809 0.0022 MDMin: 47 16:13:57 -2217.574818 0.0022 MDMin: 48 16:13:58 -2217.574835 0.0020 MDMin: 49 16:14:00 -2217.574857 0.0024 MDMin: 50 16:14:01 -2217.574872 0.0040 MDMin: 51 16:14:02 -2217.574876 0.0015 MDMin: 52 16:14:04 -2217.574887 0.0018 MDMin: 53 16:14:05 -2217.574897 0.0023 MDMin: 54 16:14:06 -2217.574901 0.0014 MDMin: 55 16:14:07 -2217.574908 0.0012 MDMin: 56 16:14:08 -2217.574917 0.0013 MDMin: 57 16:14:09 -2217.574924 0.0019 MDMin: 58 16:14:10 -2217.574927 0.0010 MDMin: 59 16:14:10 -2217.574932 0.0009 Optimization terminated successfully. Current function value: 2217.567912 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5079011967245606 Migration Energy: 1.474186784239464 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:14:16 -3836.499141 2.6567 MDMin: 1 16:14:17 -3836.955504 1.4753 MDMin: 2 16:14:18 -3837.243572 0.4207 MDMin: 3 16:14:20 -3837.305243 0.2074 MDMin: 4 16:14:21 -3837.336691 0.1440 MDMin: 5 16:14:22 -3837.352933 0.2332 MDMin: 6 16:14:23 -3837.356388 0.1071 MDMin: 7 16:14:24 -3837.359359 0.0855 MDMin: 8 16:14:26 -3837.361913 0.1021 MDMin: 9 16:14:27 -3837.363650 0.0907 MDMin: 10 16:14:29 -3837.364897 0.0744 MDMin: 11 16:14:30 -3837.366105 0.0819 MDMin: 12 16:14:31 -3837.367192 0.0794 MDMin: 13 16:14:32 -3837.367991 0.0684 MDMin: 14 16:14:34 -3837.368625 0.0509 MDMin: 15 16:14:35 -3837.369285 0.0482 MDMin: 16 16:14:36 -3837.369932 0.0635 MDMin: 17 16:14:38 -3837.370439 0.0544 MDMin: 18 16:14:38 -3837.370846 0.0397 MDMin: 19 16:14:39 -3837.371281 0.0421 MDMin: 20 16:14:41 -3837.371722 0.0466 MDMin: 21 16:14:42 -3837.372072 0.0464 MDMin: 22 16:14:44 -3837.372359 0.0289 MDMin: 23 16:14:45 -3837.372674 0.0323 MDMin: 24 16:14:47 -3837.372996 0.0353 MDMin: 25 16:14:48 -3837.373248 0.0348 MDMin: 26 16:14:49 -3837.373448 0.0198 MDMin: 27 16:14:49 -3837.373673 0.0224 MDMin: 28 16:14:50 -3837.373910 0.0254 MDMin: 29 16:14:51 -3837.374092 0.0259 MDMin: 30 16:14:52 -3837.374230 0.0132 MDMin: 31 16:14:53 -3837.374390 0.0153 MDMin: 32 16:14:55 -3837.374566 0.0181 MDMin: 33 16:14:56 -3837.374699 0.0195 MDMin: 34 16:14:57 -3837.374793 0.0089 MDMin: 35 16:14:58 -3837.374908 0.0103 MDMin: 36 16:14:59 -3837.375040 0.0129 MDMin: 37 16:15:00 -3837.375139 0.0151 MDMin: 38 16:15:02 -3837.375202 0.0065 MDMin: 39 16:15:03 -3837.375285 0.0070 MDMin: 40 16:15:05 -3837.375385 0.0091 MDMin: 41 16:15:06 -3837.375461 0.0119 MDMin: 42 16:15:07 -3837.375503 0.0051 MDMin: 43 16:15:08 -3837.375562 0.0051 MDMin: 44 16:15:09 -3837.375640 0.0065 MDMin: 45 16:15:10 -3837.375699 0.0096 MDMin: 46 16:15:11 -3837.375726 0.0040 MDMin: 47 16:15:12 -3837.375770 0.0038 MDMin: 48 16:15:13 -3837.375830 0.0047 MDMin: 49 16:15:14 -3837.375877 0.0078 MDMin: 50 16:15:15 -3837.375896 0.0032 MDMin: 51 16:15:16 -3837.375926 0.0029 MDMin: 52 16:15:17 -3837.375970 0.0033 MDMin: 53 16:15:18 -3837.376008 0.0060 MDMin: 54 16:15:19 -3837.376021 0.0025 MDMin: 55 16:15:20 -3837.376041 0.0023 MDMin: 56 16:15:21 -3837.376069 0.0024 MDMin: 57 16:15:22 -3837.376097 0.0041 MDMin: 58 16:15:23 -3837.376108 0.0020 MDMin: 59 16:15:24 -3837.376119 0.0019 MDMin: 60 16:15:26 -3837.376137 0.0017 MDMin: 61 16:15:27 -3837.376158 0.0026 MDMin: 62 16:15:28 -3837.376170 0.0026 MDMin: 63 16:15:29 -3837.376176 0.0015 MDMin: 64 16:15:30 -3837.376189 0.0014 MDMin: 65 16:15:31 -3837.376208 0.0014 MDMin: 66 16:15:32 -3837.376232 0.0016 MDMin: 67 16:15:34 -3837.376245 0.0036 MDMin: 68 16:15:35 -3837.376247 0.0012 MDMin: 69 16:15:37 -3837.376257 0.0020 MDMin: 70 16:15:38 -3837.376260 0.0010 MDMin: 71 16:15:38 -3837.376267 0.0010 Optimization terminated successfully. Current function value: 3837.369223 Iterations: 15 Function evaluations: 30 Formation Energy: 1.507867286770761 Migration Energy: 1.4729098020879974 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.4771343103050185, 1.508022507363421] [5, 1.474186784239464, 1.5079011967245606] [6, 1.4729098020879974, 1.507867286770761] [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: [1.4771343103050185, 1.474186784239464] Fitting Results: (array([1.4710943, 0.3865608]), 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: [1.474186784239464, 1.4729098020879974] Fitting Results: (array([1.47115571, 0.37888481]), 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: [1.4771343103050185, 1.474186784239464, 1.4729098020879974] Fitting Results: (array([1.47112131, 0.38460881]), array([2.04380733e-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: [1.508022507363421, 1.5079011967245606] Fitting Results: (array([1.50777392, 0.01590959]), 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: [1.5079011967245606, 1.507867286770761] Fitting Results: (array([1.50782071, 0.0100612 ]), 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: [1.508022507363421, 1.5079011967245606, 1.507867286770761] Fitting Results: (array([1.5077945 , 0.01442236]), array([1.18644008e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.4711557057260927, 3.4400001437395744e-05] Vacancy Formation Energy: [1.5078207071638936, 2.620966017952142e-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" 1.4711557057260927 "source-unit" "eV" "source-std-uncert-value" 3.4400001437395744e-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" 3.521391749382019 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391749382019 "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" [ "Ni" ] } } { "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" 1.5078207071638936 "source-unit" "eV" "source-std-uncert-value" 2.620966017952142e-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" 3.521391749382019 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391749382019 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.80000000001444 "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" 3.521391749382019 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391749382019 "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" [ "Ni" ] } } ]