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: Li MEAM_LAMMPS_FuemmelerVita_2023_Li__MO_386038428339_000 bcc [3.4419521689414982] 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 15:32:17 -472.097452 0.1534 MDMin: 1 15:32:17 -472.101152 0.1479 MDMin: 2 15:32:17 -472.111423 0.1323 MDMin: 3 15:32:18 -472.126073 0.1093 MDMin: 4 15:32:18 -472.142517 0.0829 MDMin: 5 15:32:18 -472.158760 0.0624 MDMin: 6 15:32:19 -472.173726 0.0498 MDMin: 7 15:32:20 -472.186939 0.0388 MDMin: 8 15:32:20 -472.198089 0.0289 MDMin: 9 15:32:20 -472.206938 0.0205 MDMin: 10 15:32:21 -472.213348 0.0137 MDMin: 11 15:32:21 -472.217374 0.0093 MDMin: 12 15:32:22 -472.219360 0.0105 MDMin: 13 15:32:24 -472.219274 0.0380 MDMin: 14 15:32:25 -472.219341 0.0364 MDMin: 15 15:32:26 -472.219515 0.0312 MDMin: 16 15:32:27 -472.219730 0.0221 MDMin: 17 15:32:27 -472.219910 0.0097 MDMin: 18 15:32:28 -472.220012 0.0051 MDMin: 19 15:32:29 -472.220060 0.0047 MDMin: 20 15:32:29 -472.220109 0.0046 MDMin: 21 15:32:30 -472.220158 0.0045 MDMin: 22 15:32:30 -472.220207 0.0044 MDMin: 23 15:32:31 -472.220255 0.0042 MDMin: 24 15:32:32 -472.220301 0.0040 MDMin: 25 15:32:34 -472.220345 0.0038 MDMin: 26 15:32:35 -472.220386 0.0036 MDMin: 27 15:32:36 -472.220424 0.0033 MDMin: 28 15:32:37 -472.220459 0.0030 MDMin: 29 15:32:37 -472.220487 0.0029 MDMin: 30 15:32:38 -472.220497 0.0027 MDMin: 31 15:32:39 -472.220501 0.0026 MDMin: 32 15:32:40 -472.220507 0.0025 MDMin: 33 15:32:40 -472.220513 0.0025 MDMin: 34 15:32:41 -472.220520 0.0024 MDMin: 35 15:32:42 -472.220528 0.0023 MDMin: 36 15:32:43 -472.220535 0.0022 MDMin: 37 15:32:44 -472.220543 0.0021 MDMin: 38 15:32:45 -472.220551 0.0020 MDMin: 39 15:32:45 -472.220560 0.0019 MDMin: 40 15:32:46 -472.220568 0.0018 MDMin: 41 15:32:47 -472.220576 0.0016 MDMin: 42 15:32:48 -472.220585 0.0015 MDMin: 43 15:32:48 -472.220593 0.0014 MDMin: 44 15:32:49 -472.220600 0.0012 MDMin: 45 15:32:50 -472.220605 0.0011 MDMin: 46 15:32:50 -472.220612 0.0009 Optimization terminated successfully. Current function value: 472.220128 Iterations: 15 Function evaluations: 30 Formation Energy: 0.46400034286460823 Migration Energy: 0.06155227912290684 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:32:54 -817.644090 0.1540 MDMin: 1 15:32:54 -817.647850 0.1484 MDMin: 2 15:32:55 -817.658285 0.1327 MDMin: 3 15:32:56 -817.673160 0.1095 MDMin: 4 15:32:58 -817.689838 0.0829 MDMin: 5 15:32:58 -817.706287 0.0632 MDMin: 6 15:32:59 -817.721408 0.0498 MDMin: 7 15:33:00 -817.734707 0.0386 MDMin: 8 15:33:01 -817.745867 0.0284 MDMin: 9 15:33:02 -817.754656 0.0199 MDMin: 10 15:33:02 -817.760993 0.0132 MDMin: 11 15:33:04 -817.765069 0.0090 MDMin: 12 15:33:05 -817.767255 0.0102 MDMin: 13 15:33:05 -817.767177 0.0379 MDMin: 14 15:33:05 -817.767259 0.0365 MDMin: 15 15:33:06 -817.767474 0.0320 MDMin: 16 15:33:07 -817.767736 0.0237 MDMin: 17 15:33:08 -817.767951 0.0116 MDMin: 18 15:33:09 -817.768069 0.0048 MDMin: 19 15:33:10 -817.768128 0.0045 MDMin: 20 15:33:10 -817.768186 0.0043 MDMin: 21 15:33:11 -817.768243 0.0041 MDMin: 22 15:33:11 -817.768296 0.0039 MDMin: 23 15:33:12 -817.768346 0.0036 MDMin: 24 15:33:13 -817.768391 0.0034 MDMin: 25 15:33:14 -817.768431 0.0031 MDMin: 26 15:33:14 -817.768465 0.0029 MDMin: 27 15:33:15 -817.768493 0.0028 MDMin: 28 15:33:16 -817.768512 0.0030 MDMin: 29 15:33:17 -817.768516 0.0023 MDMin: 30 15:33:18 -817.768521 0.0023 MDMin: 31 15:33:19 -817.768526 0.0022 MDMin: 32 15:33:20 -817.768531 0.0021 MDMin: 33 15:33:21 -817.768537 0.0020 MDMin: 34 15:33:22 -817.768542 0.0019 MDMin: 35 15:33:23 -817.768547 0.0019 MDMin: 36 15:33:24 -817.768552 0.0018 MDMin: 37 15:33:25 -817.768557 0.0017 MDMin: 38 15:33:25 -817.768562 0.0015 MDMin: 39 15:33:26 -817.768567 0.0014 MDMin: 40 15:33:27 -817.768570 0.0013 MDMin: 41 15:33:28 -817.768574 0.0012 MDMin: 42 15:33:29 -817.768575 0.0011 MDMin: 43 15:33:29 -817.768576 0.0011 MDMin: 44 15:33:30 -817.768577 0.0011 MDMin: 45 15:33:31 -817.768578 0.0011 MDMin: 46 15:33:32 -817.768579 0.0010 MDMin: 47 15:33:33 -817.768580 0.0010 Optimization terminated successfully. Current function value: 817.768097 Iterations: 15 Function evaluations: 30 Formation Energy: 0.45974702128216904 Migration Energy: 0.05885532170555052 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:33:37 -1299.885640 0.1548 MDMin: 1 15:33:39 -1299.889426 0.1493 MDMin: 2 15:33:40 -1299.899925 0.1333 MDMin: 3 15:33:42 -1299.914879 0.1099 MDMin: 4 15:33:43 -1299.931623 0.0832 MDMin: 5 15:33:44 -1299.948113 0.0632 MDMin: 6 15:33:45 -1299.963250 0.0495 MDMin: 7 15:33:45 -1299.976540 0.0383 MDMin: 8 15:33:46 -1299.987663 0.0281 MDMin: 9 15:33:47 -1299.996382 0.0196 MDMin: 10 15:33:49 -1300.002621 0.0129 MDMin: 11 15:33:51 -1300.006627 0.0088 MDMin: 12 15:33:52 -1300.008836 0.0104 MDMin: 13 15:33:53 -1300.009056 0.0294 MDMin: 14 15:33:54 -1300.009107 0.0283 MDMin: 15 15:33:55 -1300.009242 0.0248 MDMin: 16 15:33:57 -1300.009411 0.0184 MDMin: 17 15:33:57 -1300.009561 0.0093 MDMin: 18 15:33:58 -1300.009670 0.0049 MDMin: 19 15:33:58 -1300.009755 0.0046 MDMin: 20 15:34:00 -1300.009841 0.0044 MDMin: 21 15:34:01 -1300.009923 0.0042 MDMin: 22 15:34:02 -1300.010000 0.0040 MDMin: 23 15:34:04 -1300.010076 0.0037 MDMin: 24 15:34:05 -1300.010143 0.0035 MDMin: 25 15:34:06 -1300.010201 0.0032 MDMin: 26 15:34:07 -1300.010254 0.0029 MDMin: 27 15:34:08 -1300.010297 0.0027 MDMin: 28 15:34:09 -1300.010327 0.0025 MDMin: 29 15:34:10 -1300.010343 0.0031 MDMin: 30 15:34:11 -1300.010343 0.0029 MDMin: 31 15:34:12 -1300.010344 0.0025 MDMin: 32 15:34:14 -1300.010346 0.0023 MDMin: 33 15:34:16 -1300.010348 0.0021 MDMin: 34 15:34:17 -1300.010351 0.0021 MDMin: 35 15:34:18 -1300.010355 0.0020 MDMin: 36 15:34:19 -1300.010359 0.0020 MDMin: 37 15:34:21 -1300.010363 0.0019 MDMin: 38 15:34:22 -1300.010368 0.0018 MDMin: 39 15:34:24 -1300.010372 0.0017 MDMin: 40 15:34:25 -1300.010376 0.0016 MDMin: 41 15:34:26 -1300.010379 0.0016 MDMin: 42 15:34:27 -1300.010384 0.0015 MDMin: 43 15:34:28 -1300.010388 0.0014 MDMin: 44 15:34:29 -1300.010391 0.0013 MDMin: 45 15:34:31 -1300.010394 0.0012 MDMin: 46 15:34:32 -1300.010397 0.0011 MDMin: 47 15:34:34 -1300.010398 0.0010 Optimization terminated successfully. Current function value: 1300.009917 Iterations: 15 Function evaluations: 30 Formation Energy: 0.4579794376145401 Migration Energy: 0.05736807387097542 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.06155227912290684, 0.46400034286460823] [6, 0.05885532170555052, 0.45974702128216904] [7, 0.05736807387097542, 0.4579794376145401] [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: [0.06155227912290684, 0.05885532170555052] Fitting Results: (array([0.05515071, 0.80019616]), 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: [0.05885532170555052, 0.05736807387097542] Fitting Results: (array([0.05483858, 0.86761589]), 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: [0.06155227912290684, 0.05885532170555052, 0.05736807387097542] Fitting Results: (array([0.05501078, 0.81976568]), array([3.77877257e-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: [0.46400034286460823, 0.45974702128216904] Fitting Results: (array([0.45390455, 1.26197454]), 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: [0.45974702128216904, 0.4579794376145401] Fitting Results: (array([0.45497315, 1.03115542]), 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: [0.46400034286460823, 0.45974702128216904, 0.4579794376145401] Fitting Results: (array([0.4543836 , 1.19497606]), array([4.42914884e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.05483858149091067, 0.00017220198384094304] Vacancy Formation Energy: [0.4549731535814075, 0.0005895530769151058] 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" 0.05483858149091067 "source-unit" "eV" "source-std-uncert-value" 0.00017220198384094304 } "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" [ "bcc" ] } "host-a" { "source-value" 3.4419521689414982 "source-unit" "angstrom" } "host-b" { "source-value" 3.4419521689414982 "source-unit" "angstrom" } "host-c" { "source-value" 3.4419521689414982 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Li" ] } } { "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" 0.4549731535814075 "source-unit" "eV" "source-std-uncert-value" 0.0005895530769151058 } "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" [ "bcc" ] } "host-a" { "source-value" 3.4419521689414982 "source-unit" "angstrom" } "host-b" { "source-value" 3.4419521689414982 "source-unit" "angstrom" } "host-c" { "source-value" 3.4419521689414982 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.7971540572344535 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.4419521689414982 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.4419521689414982 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.4419521689414982 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Li" ] } } ]