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_001 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 13:24:34 -415.321626 0.406804 MDMin: 1 13:24:36 -415.346114 0.373965 MDMin: 2 13:24:37 -415.406747 0.284744 MDMin: 3 13:24:40 -415.475598 0.172831 MDMin: 4 13:24:42 -415.533708 0.118906 MDMin: 5 13:24:44 -415.577597 0.085450 MDMin: 6 13:24:45 -415.607685 0.059764 MDMin: 7 13:24:47 -415.624534 0.040634 MDMin: 8 13:24:48 -415.626108 0.041078 MDMin: 9 13:24:50 -415.627454 0.034949 MDMin: 10 13:24:51 -415.629870 0.024879 MDMin: 11 13:24:53 -415.631154 0.024013 MDMin: 12 13:24:54 -415.631485 0.022279 MDMin: 13 13:24:57 -415.631757 0.019962 MDMin: 14 13:25:00 -415.631986 0.017578 MDMin: 15 13:25:03 -415.632163 0.014915 MDMin: 16 13:25:07 -415.632263 0.012507 MDMin: 17 13:25:09 -415.632324 0.012026 MDMin: 18 13:25:12 -415.632347 0.011576 MDMin: 19 13:25:16 -415.632368 0.010987 MDMin: 20 13:25:18 -415.632389 0.010337 MDMin: 21 13:25:20 -415.632412 0.009560 MDMin: 22 13:25:21 -415.632435 0.008641 MDMin: 23 13:25:24 -415.632458 0.007593 MDMin: 24 13:25:26 -415.632480 0.006437 MDMin: 25 13:25:29 -415.632496 0.006425 MDMin: 26 13:25:31 -415.632498 0.006484 MDMin: 27 13:25:33 -415.632502 0.005866 MDMin: 28 13:25:35 -415.632507 0.005156 MDMin: 29 13:25:38 -415.632512 0.004593 MDMin: 30 13:25:41 -415.632519 0.004142 MDMin: 31 13:25:43 -415.632526 0.003651 MDMin: 32 13:25:46 -415.632533 0.003135 MDMin: 33 13:25:49 -415.632539 0.002825 MDMin: 34 13:25:52 -415.632542 0.002703 MDMin: 35 13:25:55 -415.632544 0.002624 MDMin: 36 13:25:56 -415.632546 0.002523 MDMin: 37 13:25:57 -415.632549 0.002398 MDMin: 38 13:25:59 -415.632553 0.002252 MDMin: 39 13:26:00 -415.632557 0.002087 MDMin: 40 13:26:02 -415.632560 0.001905 MDMin: 41 13:26:03 -415.632565 0.001717 MDMin: 42 13:26:05 -415.632570 0.001521 MDMin: 43 13:26:06 -415.632574 0.001336 MDMin: 44 13:26:08 -415.632577 0.001257 MDMin: 45 13:26:09 -415.632577 0.001252 MDMin: 46 13:26:10 -415.632577 0.001237 MDMin: 47 13:26:12 -415.632578 0.001209 MDMin: 48 13:26:13 -415.632579 0.001172 MDMin: 49 13:26:15 -415.632581 0.001126 MDMin: 50 13:26:16 -415.632583 0.001073 MDMin: 51 13:26:18 -415.632585 0.001014 MDMin: 52 13:26:19 -415.632587 0.000951 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 13:26:29 -720.332852 0.407920 MDMin: 1 13:26:31 -720.357469 0.374940 MDMin: 2 13:26:32 -720.418407 0.285351 MDMin: 3 13:26:34 -720.487572 0.173007 MDMin: 4 13:26:35 -720.545925 0.118907 MDMin: 5 13:26:37 -720.589980 0.085432 MDMin: 6 13:26:38 -720.620166 0.059728 MDMin: 7 13:26:40 -720.637181 0.040663 MDMin: 8 13:26:41 -720.639466 0.039772 MDMin: 9 13:26:43 -720.641802 0.028687 MDMin: 10 13:26:44 -720.644088 0.024841 MDMin: 11 13:26:46 -720.644801 0.023846 MDMin: 12 13:26:47 -720.645173 0.022010 MDMin: 13 13:26:49 -720.645523 0.019999 MDMin: 14 13:26:50 -720.645843 0.017521 MDMin: 15 13:26:52 -720.646113 0.014817 MDMin: 16 13:26:53 -720.646295 0.012879 MDMin: 17 13:26:55 -720.646349 0.016818 MDMin: 18 13:26:56 -720.646374 0.013685 MDMin: 19 13:26:58 -720.646411 0.010795 MDMin: 20 13:26:59 -720.646445 0.010509 MDMin: 21 13:27:01 -720.646473 0.009996 MDMin: 22 13:27:02 -720.646503 0.009318 MDMin: 23 13:27:04 -720.646535 0.008526 MDMin: 24 13:27:05 -720.646565 0.007606 MDMin: 25 13:27:07 -720.646594 0.006580 MDMin: 26 13:27:08 -720.646618 0.005552 MDMin: 27 13:27:10 -720.646626 0.005062 MDMin: 28 13:27:11 -720.646627 0.005014 MDMin: 29 13:27:13 -720.646629 0.004891 MDMin: 30 13:27:14 -720.646633 0.004676 MDMin: 31 13:27:16 -720.646637 0.004413 MDMin: 32 13:27:17 -720.646643 0.004137 MDMin: 33 13:27:19 -720.646648 0.004457 MDMin: 34 13:27:20 -720.646655 0.003539 MDMin: 35 13:27:22 -720.646661 0.003043 MDMin: 36 13:27:23 -720.646668 0.002721 MDMin: 37 13:27:25 -720.646672 0.002413 MDMin: 38 13:27:26 -720.646677 0.002245 MDMin: 39 13:27:28 -720.646678 0.002230 MDMin: 40 13:27:29 -720.646680 0.002194 MDMin: 41 13:27:31 -720.646681 0.002132 MDMin: 42 13:27:32 -720.646683 0.002054 MDMin: 43 13:27:34 -720.646685 0.001960 MDMin: 44 13:27:35 -720.646688 0.001854 MDMin: 45 13:27:37 -720.646690 0.001737 MDMin: 46 13:27:38 -720.646693 0.001614 MDMin: 47 13:27:40 -720.646696 0.001493 MDMin: 48 13:27:41 -720.646699 0.001387 MDMin: 49 13:27:43 -720.646701 0.001315 MDMin: 50 13:27:44 -720.646702 0.001274 MDMin: 51 13:27:46 -720.646703 0.001232 MDMin: 52 13:27:47 -720.646705 0.001187 MDMin: 53 13:27:49 -720.646706 0.001138 MDMin: 54 13:27:50 -720.646708 0.001087 MDMin: 55 13:27:52 -720.646710 0.001036 MDMin: 56 13:27:53 -720.646711 0.000986 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 13:28:04 -1146.007697 0.410006 MDMin: 1 13:28:05 -1146.032416 0.376785 MDMin: 2 13:28:07 -1146.093541 0.286577 MDMin: 3 13:28:09 -1146.162754 0.173685 MDMin: 4 13:28:10 -1146.220967 0.117804 MDMin: 5 13:28:12 -1146.264723 0.084400 MDMin: 6 13:28:13 -1146.294550 0.058857 MDMin: 7 13:28:15 -1146.311145 0.040039 MDMin: 8 13:28:17 -1146.312790 0.041857 MDMin: 9 13:28:18 -1146.314098 0.036259 MDMin: 10 13:28:20 -1146.316704 0.026664 MDMin: 11 13:28:21 -1146.318265 0.024828 MDMin: 12 13:28:23 -1146.318771 0.022716 MDMin: 13 13:28:24 -1146.319209 0.020671 MDMin: 14 13:28:26 -1146.319611 0.018208 MDMin: 15 13:28:27 -1146.319955 0.015514 MDMin: 16 13:28:29 -1146.320193 0.013071 MDMin: 17 13:28:31 -1146.320274 0.011750 MDMin: 18 13:28:32 -1146.320375 0.011426 MDMin: 19 13:28:34 -1146.320432 0.010895 MDMin: 20 13:28:35 -1146.320479 0.010265 MDMin: 21 13:28:37 -1146.320531 0.009507 MDMin: 22 13:28:38 -1146.320583 0.008615 MDMin: 23 13:28:40 -1146.320635 0.007607 MDMin: 24 13:28:41 -1146.320683 0.006511 MDMin: 25 13:28:43 -1146.320714 0.005691 MDMin: 26 13:28:44 -1146.320717 0.005574 MDMin: 27 13:28:46 -1146.320725 0.005350 MDMin: 28 13:28:47 -1146.320734 0.005062 MDMin: 29 13:28:49 -1146.320745 0.004709 MDMin: 30 13:28:51 -1146.320756 0.004289 MDMin: 31 13:28:52 -1146.320769 0.003791 MDMin: 32 13:28:54 -1146.320781 0.003304 MDMin: 33 13:28:55 -1146.320794 0.003290 MDMin: 34 13:28:57 -1146.320804 0.002648 MDMin: 35 13:28:58 -1146.320810 0.002560 MDMin: 36 13:29:00 -1146.320812 0.002494 MDMin: 37 13:29:01 -1146.320815 0.002408 MDMin: 38 13:29:03 -1146.320819 0.002302 MDMin: 39 13:29:04 -1146.320822 0.002179 MDMin: 40 13:29:06 -1146.320827 0.002040 MDMin: 41 13:29:07 -1146.320832 0.001883 MDMin: 42 13:29:09 -1146.320837 0.001717 MDMin: 43 13:29:11 -1146.320843 0.001550 MDMin: 44 13:29:12 -1146.320847 0.001409 MDMin: 45 13:29:14 -1146.320849 0.001371 MDMin: 46 13:29:15 -1146.320850 0.001329 MDMin: 47 13:29:17 -1146.320852 0.001280 MDMin: 48 13:29:18 -1146.320854 0.001225 MDMin: 49 13:29:20 -1146.320856 0.001166 MDMin: 50 13:29:21 -1146.320858 0.001099 MDMin: 51 13:29:23 -1146.320861 0.001033 MDMin: 52 13:29:24 -1146.320864 0.000970 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" ] } } ]