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 Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 bcc [3.889850109815598] 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 10:16:45 -415.321626 0.4068 MDMin: 1 10:16:53 -415.346114 0.3740 MDMin: 2 10:17:00 -415.406747 0.2847 MDMin: 3 10:17:07 -415.475598 0.1728 MDMin: 4 10:17:11 -415.533708 0.1189 MDMin: 5 10:17:16 -415.577597 0.0855 MDMin: 6 10:17:21 -415.607685 0.0598 MDMin: 7 10:17:28 -415.624534 0.0406 MDMin: 8 10:17:34 -415.626108 0.0411 MDMin: 9 10:17:40 -415.627454 0.0349 MDMin: 10 10:17:47 -415.629870 0.0249 MDMin: 11 10:17:52 -415.631154 0.0240 MDMin: 12 10:17:59 -415.631485 0.0223 MDMin: 13 10:18:07 -415.631757 0.0200 MDMin: 14 10:18:14 -415.631986 0.0176 MDMin: 15 10:18:21 -415.632163 0.0149 MDMin: 16 10:18:28 -415.632263 0.0125 MDMin: 17 10:18:34 -415.632324 0.0120 MDMin: 18 10:18:40 -415.632347 0.0116 MDMin: 19 10:18:47 -415.632368 0.0110 MDMin: 20 10:18:53 -415.632389 0.0103 MDMin: 21 10:18:57 -415.632412 0.0096 MDMin: 22 10:19:00 -415.632435 0.0086 MDMin: 23 10:19:03 -415.632458 0.0076 MDMin: 24 10:19:10 -415.632480 0.0064 MDMin: 25 10:19:17 -415.632496 0.0064 MDMin: 26 10:19:22 -415.632498 0.0065 MDMin: 27 10:19:28 -415.632502 0.0059 MDMin: 28 10:19:34 -415.632507 0.0052 MDMin: 29 10:19:40 -415.632512 0.0046 MDMin: 30 10:19:47 -415.632519 0.0041 MDMin: 31 10:19:55 -415.632526 0.0037 MDMin: 32 10:20:01 -415.632533 0.0031 MDMin: 33 10:20:06 -415.632539 0.0028 MDMin: 34 10:20:12 -415.632542 0.0027 MDMin: 35 10:20:17 -415.632544 0.0026 MDMin: 36 10:20:23 -415.632546 0.0025 MDMin: 37 10:20:30 -415.632549 0.0024 MDMin: 38 10:20:35 -415.632553 0.0023 MDMin: 39 10:20:41 -415.632557 0.0021 MDMin: 40 10:20:46 -415.632560 0.0019 MDMin: 41 10:20:51 -415.632565 0.0017 MDMin: 42 10:20:56 -415.632570 0.0015 MDMin: 43 10:21:00 -415.632574 0.0013 MDMin: 44 10:21:05 -415.632577 0.0013 MDMin: 45 10:21:10 -415.632577 0.0013 MDMin: 46 10:21:14 -415.632577 0.0012 MDMin: 47 10:21:20 -415.632578 0.0012 MDMin: 48 10:21:25 -415.632579 0.0012 MDMin: 49 10:21:30 -415.632581 0.0011 MDMin: 50 10:21:34 -415.632583 0.0011 MDMin: 51 10:21:40 -415.632585 0.0010 MDMin: 52 10:21:45 -415.632587 0.0010 Optimization terminated successfully. Current function value: 415.630547 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4342627649135125 Migration Energy: 0.22808993402412625 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:22:20 -720.332852 0.4079 MDMin: 1 10:22:23 -720.357469 0.3749 MDMin: 2 10:22:28 -720.418407 0.2854 MDMin: 3 10:22:33 -720.487572 0.1730 MDMin: 4 10:22:39 -720.545925 0.1189 MDMin: 5 10:22:42 -720.589980 0.0854 MDMin: 6 10:22:43 -720.620166 0.0597 MDMin: 7 10:22:46 -720.637181 0.0407 MDMin: 8 10:22:50 -720.639466 0.0398 MDMin: 9 10:22:55 -720.641802 0.0287 MDMin: 10 10:23:00 -720.644088 0.0248 MDMin: 11 10:23:03 -720.644801 0.0238 MDMin: 12 10:23:07 -720.645173 0.0220 MDMin: 13 10:23:10 -720.645523 0.0200 MDMin: 14 10:23:12 -720.645843 0.0175 MDMin: 15 10:23:16 -720.646113 0.0148 MDMin: 16 10:23:19 -720.646295 0.0129 MDMin: 17 10:23:22 -720.646349 0.0168 MDMin: 18 10:23:26 -720.646374 0.0137 MDMin: 19 10:23:29 -720.646411 0.0108 MDMin: 20 10:23:34 -720.646445 0.0105 MDMin: 21 10:23:38 -720.646473 0.0100 MDMin: 22 10:23:42 -720.646503 0.0093 MDMin: 23 10:23:46 -720.646535 0.0085 MDMin: 24 10:23:50 -720.646565 0.0076 MDMin: 25 10:23:54 -720.646594 0.0066 MDMin: 26 10:23:58 -720.646618 0.0056 MDMin: 27 10:24:03 -720.646626 0.0051 MDMin: 28 10:24:08 -720.646627 0.0050 MDMin: 29 10:24:12 -720.646629 0.0049 MDMin: 30 10:24:15 -720.646633 0.0047 MDMin: 31 10:24:18 -720.646637 0.0044 MDMin: 32 10:24:21 -720.646643 0.0041 MDMin: 33 10:24:25 -720.646648 0.0045 MDMin: 34 10:24:28 -720.646655 0.0035 MDMin: 35 10:24:31 -720.646661 0.0030 MDMin: 36 10:24:33 -720.646668 0.0027 MDMin: 37 10:24:35 -720.646672 0.0024 MDMin: 38 10:24:36 -720.646677 0.0022 MDMin: 39 10:24:38 -720.646678 0.0022 MDMin: 40 10:24:39 -720.646680 0.0022 MDMin: 41 10:24:41 -720.646681 0.0021 MDMin: 42 10:24:42 -720.646683 0.0021 MDMin: 43 10:24:44 -720.646685 0.0020 MDMin: 44 10:24:45 -720.646688 0.0019 MDMin: 45 10:24:46 -720.646690 0.0017 MDMin: 46 10:24:48 -720.646693 0.0016 MDMin: 47 10:24:49 -720.646696 0.0015 MDMin: 48 10:24:51 -720.646699 0.0014 MDMin: 49 10:24:52 -720.646701 0.0013 MDMin: 50 10:24:54 -720.646702 0.0013 MDMin: 51 10:24:55 -720.646703 0.0012 MDMin: 52 10:24:57 -720.646705 0.0012 MDMin: 53 10:24:58 -720.646706 0.0011 MDMin: 54 10:24:59 -720.646708 0.0011 MDMin: 55 10:25:01 -720.646710 0.0010 MDMin: 56 10:25:03 -720.646711 0.0010 Optimization terminated successfully. Current function value: 720.644682 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4323880365507193 Migration Energy: 0.2250990072290051 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:25:13 -1146.007697 0.4100 MDMin: 1 10:25:15 -1146.032416 0.3768 MDMin: 2 10:25:17 -1146.093541 0.2866 MDMin: 3 10:25:18 -1146.162754 0.1737 MDMin: 4 10:25:20 -1146.220967 0.1178 MDMin: 5 10:25:21 -1146.264723 0.0844 MDMin: 6 10:25:23 -1146.294550 0.0589 MDMin: 7 10:25:25 -1146.311145 0.0400 MDMin: 8 10:25:26 -1146.312790 0.0419 MDMin: 9 10:25:28 -1146.314098 0.0363 MDMin: 10 10:25:29 -1146.316704 0.0267 MDMin: 11 10:25:31 -1146.318265 0.0248 MDMin: 12 10:25:32 -1146.318771 0.0227 MDMin: 13 10:25:34 -1146.319209 0.0207 MDMin: 14 10:25:36 -1146.319611 0.0182 MDMin: 15 10:25:37 -1146.319955 0.0155 MDMin: 16 10:25:39 -1146.320193 0.0131 MDMin: 17 10:25:40 -1146.320274 0.0117 MDMin: 18 10:25:42 -1146.320375 0.0114 MDMin: 19 10:25:43 -1146.320432 0.0109 MDMin: 20 10:25:45 -1146.320479 0.0103 MDMin: 21 10:25:46 -1146.320531 0.0095 MDMin: 22 10:25:48 -1146.320583 0.0086 MDMin: 23 10:25:49 -1146.320635 0.0076 MDMin: 24 10:25:50 -1146.320683 0.0065 MDMin: 25 10:25:52 -1146.320714 0.0057 MDMin: 26 10:25:53 -1146.320717 0.0056 MDMin: 27 10:25:55 -1146.320725 0.0053 MDMin: 28 10:25:56 -1146.320734 0.0051 MDMin: 29 10:25:58 -1146.320745 0.0047 MDMin: 30 10:25:59 -1146.320756 0.0043 MDMin: 31 10:26:01 -1146.320769 0.0038 MDMin: 32 10:26:02 -1146.320781 0.0033 MDMin: 33 10:26:04 -1146.320794 0.0033 MDMin: 34 10:26:05 -1146.320804 0.0026 MDMin: 35 10:26:07 -1146.320810 0.0026 MDMin: 36 10:26:08 -1146.320812 0.0025 MDMin: 37 10:26:10 -1146.320815 0.0024 MDMin: 38 10:26:11 -1146.320819 0.0023 MDMin: 39 10:26:13 -1146.320822 0.0022 MDMin: 40 10:26:14 -1146.320827 0.0020 MDMin: 41 10:26:16 -1146.320832 0.0019 MDMin: 42 10:26:17 -1146.320837 0.0017 MDMin: 43 10:26:19 -1146.320843 0.0016 MDMin: 44 10:26:20 -1146.320847 0.0014 MDMin: 45 10:26:22 -1146.320849 0.0014 MDMin: 46 10:26:23 -1146.320850 0.0013 MDMin: 47 10:26:25 -1146.320852 0.0013 MDMin: 48 10:26:26 -1146.320854 0.0012 MDMin: 49 10:26:28 -1146.320856 0.0012 MDMin: 50 10:26:29 -1146.320858 0.0011 MDMin: 51 10:26:31 -1146.320861 0.0010 MDMin: 52 10:26:32 -1146.320864 0.0010 Optimization terminated successfully. Current function value: 1146.318845 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4316709738081954 Migration Energy: 0.2239287101529044 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.22808993402412625, 1.4342627649135125] [6, 0.2250990072290051, 1.4323880365507193] [7, 0.2239287101529044, 1.4316709738081954] [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: [0.22808993402412625, 0.2250990072290051] Fitting Results: (array([0.22099059, 0.88741784]), 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: [0.2250990072290051, 0.2239287101529044] Fitting Results: (array([0.22193828, 0.6827163 ]), 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: [0.22808993402412625, 0.2250990072290051, 0.2239287101529044] Fitting Results: (array([0.22141544, 0.82800035]), array([3.48352534e-08]), 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: [1.4342627649135125, 1.4323880365507193] Fitting Results: (array([1.42981286, 0.55623809]), 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: [1.4323880365507193, 1.4316709738081954] Fitting Results: (array([1.4304514 , 0.41831295]), 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: [1.4342627649135125, 1.4323880365507193, 1.4316709738081954] Fitting Results: (array([1.43009912, 0.51620338]), array([1.58147959e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.2219382836297725, 0.000522844158623581] Vacancy Formation Energy: [1.4304514025295723, 0.00035228533817899255] 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" 0.2219382836297725 "source-unit" "eV" "source-std-uncert-value" 0.000522844158623581 } "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" 3.889850109815598 "source-unit" "angstrom" } "host-b" { "source-value" 3.889850109815598 "source-unit" "angstrom" } "host-c" { "source-value" 3.889850109815598 "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" 1.4304514025295723 "source-unit" "eV" "source-std-uncert-value" 0.00035228533817899255 } "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" 3.889850109815598 "source-unit" "angstrom" } "host-b" { "source-value" 3.889850109815598 "source-unit" "angstrom" } "host-c" { "source-value" 3.889850109815598 "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" -3.35175020222376 "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" 3.889850109815598 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.889850109815598 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.889850109815598 "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" ] } } ]