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: Be MEAM_LAMMPS_WeiZhouLi_2019_BeO__MO_344044439515_002 hcp [2.2832966228452283, 3.7286077715939037] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:59:37 -847.159075 1.1295 MDMin: 1 11:59:40 -847.274117 0.9117 MDMin: 2 11:59:42 -847.460992 0.3925 MDMin: 3 11:59:44 -847.538185 0.1330 MDMin: 4 11:59:45 -847.551031 0.0816 MDMin: 5 11:59:47 -847.555647 0.0534 MDMin: 6 11:59:50 -847.558274 0.0368 MDMin: 7 11:59:51 -847.559814 0.0294 MDMin: 8 11:59:53 -847.560580 0.0344 MDMin: 9 11:59:54 -847.560972 0.0186 MDMin: 10 11:59:56 -847.561323 0.0245 MDMin: 11 11:59:58 -847.561623 0.0281 MDMin: 12 12:00:00 -847.561812 0.0202 MDMin: 13 12:00:02 -847.561956 0.0123 MDMin: 14 12:00:03 -847.562117 0.0154 MDMin: 15 12:00:05 -847.562286 0.0223 MDMin: 16 12:00:06 -847.562414 0.0280 MDMin: 17 12:00:07 -847.562491 0.0138 MDMin: 18 12:00:09 -847.562573 0.0103 MDMin: 19 12:00:11 -847.562672 0.0150 MDMin: 20 12:00:13 -847.562767 0.0226 MDMin: 21 12:00:15 -847.562826 0.0198 MDMin: 22 12:00:16 -847.562866 0.0069 MDMin: 23 12:00:18 -847.562919 0.0073 MDMin: 24 12:00:19 -847.562982 0.0107 MDMin: 25 12:00:21 -847.563040 0.0201 MDMin: 26 12:00:23 -847.563068 0.0113 MDMin: 27 12:00:25 -847.563090 0.0039 MDMin: 28 12:00:28 -847.563120 0.0039 MDMin: 29 12:00:31 -847.563158 0.0068 MDMin: 30 12:00:33 -847.563193 0.0142 MDMin: 31 12:00:35 -847.563209 0.0096 MDMin: 32 12:00:37 -847.563218 0.0016 MDMin: 33 12:00:40 -847.563233 0.0015 MDMin: 34 12:00:42 -847.563254 0.0014 MDMin: 35 12:00:44 -847.563278 0.0016 MDMin: 36 12:00:46 -847.563302 0.0066 MDMin: 37 12:00:48 -847.563314 0.0148 MDMin: 38 12:00:51 -847.563315 0.0084 MDMin: 39 12:00:52 -847.563320 0.0044 MDMin: 40 12:00:55 -847.563322 0.0019 MDMin: 41 12:00:58 -847.563326 0.0010 Optimization terminated successfully. Current function value: 847.560466 Iterations: 15 Function evaluations: 30 Formation Energy: 1.9615254977654786 Migration Energy: 0.5624023122006747 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:01:18 -1468.506363 1.1272 MDMin: 1 12:01:22 -1468.621081 0.9102 MDMin: 2 12:01:25 -1468.807623 0.3926 MDMin: 3 12:01:29 -1468.885197 0.1348 MDMin: 4 12:01:33 -1468.898112 0.0840 MDMin: 5 12:01:37 -1468.902601 0.0524 MDMin: 6 12:01:41 -1468.905286 0.0373 MDMin: 7 12:01:45 -1468.906967 0.0308 MDMin: 8 12:01:49 -1468.907750 0.0413 MDMin: 9 12:01:51 -1468.908072 0.0161 MDMin: 10 12:01:53 -1468.908428 0.0180 MDMin: 11 12:01:58 -1468.908778 0.0269 MDMin: 12 12:02:02 -1468.908993 0.0299 MDMin: 13 12:02:07 -1468.909087 0.0081 MDMin: 14 12:02:10 -1468.909234 0.0085 MDMin: 15 12:02:13 -1468.909417 0.0150 MDMin: 16 12:02:18 -1468.909587 0.0331 MDMin: 17 12:02:21 -1468.909661 0.0233 MDMin: 18 12:02:24 -1468.909707 0.0039 MDMin: 19 12:02:28 -1468.909786 0.0034 MDMin: 20 12:02:33 -1468.909891 0.0049 MDMin: 21 12:02:36 -1468.910011 0.0112 MDMin: 22 12:02:40 -1468.910110 0.0327 MDMin: 23 12:02:44 -1468.910134 0.0021 MDMin: 24 12:02:46 -1468.910172 0.0020 MDMin: 25 12:02:49 -1468.910224 0.0019 MDMin: 26 12:02:52 -1468.910284 0.0034 MDMin: 27 12:02:55 -1468.910332 0.0067 MDMin: 28 12:02:58 -1468.910342 0.0016 MDMin: 29 12:03:01 -1468.910365 0.0016 MDMin: 30 12:03:05 -1468.910395 0.0018 MDMin: 31 12:03:10 -1468.910425 0.0035 MDMin: 32 12:03:12 -1468.910441 0.0029 MDMin: 33 12:03:17 -1468.910447 0.0011 MDMin: 34 12:03:22 -1468.910460 0.0011 MDMin: 35 12:03:24 -1468.910478 0.0012 MDMin: 36 12:03:29 -1468.910498 0.0020 MDMin: 37 12:03:33 -1468.910511 0.0027 MDMin: 38 12:03:36 -1468.910514 0.0011 MDMin: 39 12:03:39 -1468.910523 0.0011 MDMin: 40 12:03:41 -1468.910533 0.0012 MDMin: 41 12:03:42 -1468.910542 0.0017 MDMin: 42 12:03:44 -1468.910548 0.0011 MDMin: 43 12:03:48 -1468.910552 0.0008 Optimization terminated successfully. Current function value: 1468.907689 Iterations: 15 Function evaluations: 30 Formation Energy: 1.9613487942069696 Migration Energy: 0.5621814276373698 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:04:09 -2335.660894 1.1273 MDMin: 1 12:04:14 -2335.775602 0.9102 MDMin: 2 12:04:19 -2335.962007 0.3927 MDMin: 3 12:04:24 -2336.039787 0.1345 MDMin: 4 12:04:29 -2336.052789 0.0851 MDMin: 5 12:04:34 -2336.057104 0.0527 MDMin: 6 12:04:37 -2336.059742 0.0380 MDMin: 7 12:04:40 -2336.061514 0.0292 MDMin: 8 12:04:43 -2336.062352 0.0484 MDMin: 9 12:04:48 -2336.062638 0.0161 MDMin: 10 12:04:51 -2336.063006 0.0123 MDMin: 11 12:04:55 -2336.063386 0.0153 MDMin: 12 12:05:01 -2336.063662 0.0310 MDMin: 13 12:05:05 -2336.063756 0.0102 MDMin: 14 12:05:09 -2336.063883 0.0091 MDMin: 15 12:05:12 -2336.064039 0.0149 MDMin: 16 12:05:16 -2336.064184 0.0275 MDMin: 17 12:05:20 -2336.064258 0.0207 MDMin: 18 12:05:23 -2336.064308 0.0048 MDMin: 19 12:05:28 -2336.064383 0.0051 MDMin: 20 12:05:30 -2336.064479 0.0081 MDMin: 21 12:05:36 -2336.064576 0.0191 MDMin: 22 12:05:41 -2336.064625 0.0179 MDMin: 23 12:05:44 -2336.064645 0.0033 MDMin: 24 12:05:48 -2336.064687 0.0031 MDMin: 25 12:05:52 -2336.064743 0.0047 MDMin: 26 12:05:56 -2336.064804 0.0115 MDMin: 27 12:06:00 -2336.064845 0.0171 MDMin: 28 12:06:03 -2336.064856 0.0037 MDMin: 29 12:06:06 -2336.064884 0.0036 MDMin: 30 12:06:09 -2336.064918 0.0053 MDMin: 31 12:06:14 -2336.064952 0.0099 MDMin: 32 12:06:19 -2336.064971 0.0072 MDMin: 33 12:06:22 -2336.064983 0.0015 MDMin: 34 12:06:26 -2336.065002 0.0015 MDMin: 35 12:06:32 -2336.065028 0.0021 MDMin: 36 12:06:36 -2336.065056 0.0049 MDMin: 37 12:06:40 -2336.065074 0.0066 MDMin: 38 12:06:44 -2336.065079 0.0013 MDMin: 39 12:06:47 -2336.065092 0.0013 MDMin: 40 12:06:52 -2336.065110 0.0018 MDMin: 41 12:06:55 -2336.065128 0.0040 MDMin: 42 12:07:00 -2336.065140 0.0043 MDMin: 43 12:07:02 -2336.065144 0.0006 Optimization terminated successfully. Current function value: 2336.062281 Iterations: 15 Function evaluations: 30 Formation Energy: 1.9611102394987938 Migration Energy: 0.5621893181373707 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5624023122006747, 1.9615254977654786] [6, 0.5621814276373698, 1.9613487942069696] [7, 0.5621893181373707, 1.9611102394987938] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.5624023122006747, 0.5621814276373698] Fitting Results: (array([0.56187801, 0.06553718]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.5621814276373698, 0.5621893181373707] Fitting Results: (array([ 0.56220274, -0.00460308]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.5624023122006747, 0.5621814276373698, 0.5621893181373707] Fitting Results: (array([0.56202359, 0.04517799]), array([4.08988863e-09]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.9615254977654786, 1.9613487942069696] Fitting Results: (array([1.96110607, 0.05242853]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.9613487942069696, 1.9611102394987938] Fitting Results: (array([1.96070451, 0.13916568]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.9615254977654786, 1.9613487942069696, 1.9611102394987938] Fitting Results: (array([1.96092605, 0.0776052 ]), array([6.25442003e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5622027382003645, 0.0001791507018902294] Vacancy Formation Energy: [1.9607045086565418, 0.00022154211375369215] 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" 0.5622027382003645 "source-unit" "eV" "source-std-uncert-value" 0.0001791507018902294 } "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" [ "hcp" ] } "host-a" { "source-value" 2.2832966228452283 "source-unit" "angstrom" } "host-b" { "source-value" 2.2832966228452283 "source-unit" "angstrom" } "host-c" { "source-value" 3.728607771593903 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Be" ] } } { "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" 1.9607045086565418 "source-unit" "eV" "source-std-uncert-value" 0.00022154211375369215 } "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" [ "hcp" ] } "host-a" { "source-value" 2.2832966228452283 "source-unit" "angstrom" } "host-b" { "source-value" 2.2832966228452283 "source-unit" "angstrom" } "host-c" { "source-value" 3.728607771593903 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Be" ] } "reservoir-cohesive-potential-energy" { "source-value" -6.827987095719297 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.2832966228452283 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.2832966228452283 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.728607771593903 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Be" ] } } ]