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: Cs EAM_Dynamo_NicholAckland_2016v2_Cs__MO_144828415103_000 bcc [6.140999853610993] 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 10:21:02 -195.823525 0.0457 MDMin: 1 10:21:02 -195.823839 0.0453 MDMin: 2 10:21:03 -195.824766 0.0442 MDMin: 3 10:21:04 -195.826256 0.0425 MDMin: 4 10:21:04 -195.828235 0.0401 MDMin: 5 10:21:05 -195.830603 0.0372 MDMin: 6 10:21:06 -195.833252 0.0339 MDMin: 7 10:21:06 -195.836068 0.0302 MDMin: 8 10:21:07 -195.838946 0.0271 MDMin: 9 10:21:07 -195.841791 0.0253 MDMin: 10 10:21:07 -195.844530 0.0233 MDMin: 11 10:21:08 -195.847110 0.0214 MDMin: 12 10:21:09 -195.849499 0.0197 MDMin: 13 10:21:10 -195.851677 0.0179 MDMin: 14 10:21:10 -195.853637 0.0160 MDMin: 15 10:21:11 -195.855378 0.0140 MDMin: 16 10:21:11 -195.856904 0.0122 MDMin: 17 10:21:12 -195.858222 0.0107 MDMin: 18 10:21:13 -195.859340 0.0093 MDMin: 19 10:21:13 -195.860272 0.0080 MDMin: 20 10:21:14 -195.861033 0.0067 MDMin: 21 10:21:14 -195.861638 0.0054 MDMin: 22 10:21:15 -195.862104 0.0042 MDMin: 23 10:21:16 -195.862450 0.0030 MDMin: 24 10:21:16 -195.862691 0.0022 MDMin: 25 10:21:17 -195.862848 0.0020 MDMin: 26 10:21:17 -195.862890 0.0034 MDMin: 27 10:21:18 -195.862952 0.0011 MDMin: 28 10:21:19 -195.862952 0.0011 MDMin: 29 10:21:19 -195.862953 0.0011 MDMin: 30 10:21:20 -195.862954 0.0011 MDMin: 31 10:21:20 -195.862955 0.0010 MDMin: 32 10:21:21 -195.862958 0.0010 MDMin: 33 10:21:21 -195.862960 0.0010 MDMin: 34 10:21:22 -195.862963 0.0010 Optimization terminated successfully. Current function value: 195.862448 Iterations: 15 Function evaluations: 30 Formation Energy: 0.2602576124731115 Migration Energy: 0.0893164486666933 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:21:23 -339.239751 0.0456 MDMin: 1 10:21:24 -339.240066 0.0453 MDMin: 2 10:21:24 -339.240992 0.0442 MDMin: 3 10:21:25 -339.242483 0.0425 MDMin: 4 10:21:25 -339.244462 0.0401 MDMin: 5 10:21:26 -339.246831 0.0372 MDMin: 6 10:21:26 -339.249480 0.0339 MDMin: 7 10:21:27 -339.252298 0.0302 MDMin: 8 10:21:27 -339.255176 0.0272 MDMin: 9 10:21:28 -339.258022 0.0253 MDMin: 10 10:21:28 -339.260764 0.0234 MDMin: 11 10:21:29 -339.263347 0.0214 MDMin: 12 10:21:29 -339.265739 0.0198 MDMin: 13 10:21:30 -339.267922 0.0180 MDMin: 14 10:21:31 -339.269888 0.0160 MDMin: 15 10:21:32 -339.271638 0.0141 MDMin: 16 10:21:32 -339.273175 0.0123 MDMin: 17 10:21:33 -339.274505 0.0108 MDMin: 18 10:21:34 -339.275641 0.0094 MDMin: 19 10:21:35 -339.276594 0.0081 MDMin: 20 10:21:35 -339.277381 0.0069 MDMin: 21 10:21:36 -339.278019 0.0056 MDMin: 22 10:21:36 -339.278526 0.0044 MDMin: 23 10:21:37 -339.278922 0.0033 MDMin: 24 10:21:38 -339.279221 0.0026 MDMin: 25 10:21:38 -339.279443 0.0021 MDMin: 26 10:21:39 -339.279596 0.0025 MDMin: 27 10:21:40 -339.279580 0.0046 MDMin: 28 10:21:40 -339.279582 0.0046 MDMin: 29 10:21:41 -339.279586 0.0045 MDMin: 30 10:21:42 -339.279592 0.0043 MDMin: 31 10:21:42 -339.279601 0.0041 MDMin: 32 10:21:43 -339.279613 0.0039 MDMin: 33 10:21:43 -339.279626 0.0035 MDMin: 34 10:21:44 -339.279641 0.0032 MDMin: 35 10:21:45 -339.279657 0.0028 MDMin: 36 10:21:45 -339.279674 0.0023 MDMin: 37 10:21:46 -339.279691 0.0020 MDMin: 38 10:21:46 -339.279708 0.0018 MDMin: 39 10:21:47 -339.279724 0.0015 MDMin: 40 10:21:48 -339.279738 0.0013 MDMin: 41 10:21:48 -339.279750 0.0011 MDMin: 42 10:21:49 -339.279761 0.0008 Optimization terminated successfully. Current function value: 339.279180 Iterations: 15 Function evaluations: 30 Formation Energy: 0.26005415664525344 Migration Energy: 0.08880445823950822 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:21:51 -539.391829 0.0456 MDMin: 1 10:21:52 -539.392144 0.0453 MDMin: 2 10:21:53 -539.393070 0.0442 MDMin: 3 10:21:53 -539.394561 0.0425 MDMin: 4 10:21:54 -539.396540 0.0401 MDMin: 5 10:21:55 -539.398909 0.0372 MDMin: 6 10:21:55 -539.401560 0.0339 MDMin: 7 10:21:56 -539.404377 0.0302 MDMin: 8 10:21:56 -539.407256 0.0272 MDMin: 9 10:21:57 -539.410104 0.0253 MDMin: 10 10:21:57 -539.412846 0.0234 MDMin: 11 10:21:58 -539.415431 0.0214 MDMin: 12 10:21:59 -539.417824 0.0198 MDMin: 13 10:22:00 -539.420009 0.0180 MDMin: 14 10:22:00 -539.421978 0.0161 MDMin: 15 10:22:01 -539.423731 0.0141 MDMin: 16 10:22:02 -539.425271 0.0123 MDMin: 17 10:22:03 -539.426607 0.0109 MDMin: 18 10:22:04 -539.427748 0.0095 MDMin: 19 10:22:04 -539.428709 0.0082 MDMin: 20 10:22:05 -539.429506 0.0069 MDMin: 21 10:22:06 -539.430156 0.0057 MDMin: 22 10:22:06 -539.430678 0.0045 MDMin: 23 10:22:07 -539.431093 0.0034 MDMin: 24 10:22:09 -539.431419 0.0027 MDMin: 25 10:22:09 -539.431670 0.0022 MDMin: 26 10:22:10 -539.431861 0.0023 MDMin: 27 10:22:11 -539.431957 0.0031 MDMin: 28 10:22:13 -539.432013 0.0033 MDMin: 29 10:22:13 -539.432014 0.0033 MDMin: 30 10:22:14 -539.432017 0.0032 MDMin: 31 10:22:15 -539.432022 0.0030 MDMin: 32 10:22:15 -539.432029 0.0028 MDMin: 33 10:22:16 -539.432037 0.0026 MDMin: 34 10:22:17 -539.432047 0.0024 MDMin: 35 10:22:18 -539.432057 0.0021 MDMin: 36 10:22:19 -539.432068 0.0018 MDMin: 37 10:22:19 -539.432079 0.0016 MDMin: 38 10:22:20 -539.432089 0.0014 MDMin: 39 10:22:21 -539.432099 0.0011 MDMin: 40 10:22:21 -539.432107 0.0012 MDMin: 41 10:22:22 -539.432110 0.0011 MDMin: 42 10:22:22 -539.432116 0.0012 MDMin: 43 10:22:23 -539.432120 0.0011 MDMin: 44 10:22:24 -539.432125 0.0012 MDMin: 45 10:22:25 -539.432129 0.0010 MDMin: 46 10:22:25 -539.432134 0.0012 MDMin: 47 10:22:26 -539.432137 0.0010 MDMin: 48 10:22:27 -539.432141 0.0011 MDMin: 49 10:22:28 -539.432145 0.0010 MDMin: 50 10:22:28 -539.432148 0.0011 MDMin: 51 10:22:29 -539.432151 0.0010 MDMin: 52 10:22:30 -539.432154 0.0011 MDMin: 53 10:22:31 -539.432156 0.0010 MDMin: 54 10:22:32 -539.432159 0.0011 MDMin: 55 10:22:32 -539.432161 0.0010 Optimization terminated successfully. Current function value: 539.431549 Iterations: 15 Function evaluations: 30 Formation Energy: 0.26000732506201985 Migration Energy: 0.08850417647170161 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.0893164486666933, 0.2602576124731115] [6, 0.08880445823950822, 0.26005415664525344] [7, 0.08850417647170161, 0.26000732506201985] [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: [0.0893164486666933, 0.08880445823950822] Fitting Results: (array([0.08810117, 0.15190925]), 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: [0.08880445823950822, 0.08850417647170161] Fitting Results: (array([0.08799346, 0.1751754 ]), 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: [0.0893164486666933, 0.08880445823950822, 0.08850417647170161] Fitting Results: (array([0.08805289, 0.15866257]), array([4.50013791e-10]), 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: [0.2602576124731115, 0.26005415664525344] Fitting Results: (array([0.25977468, 0.06036601]), 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: [0.26005415664525344, 0.26000732506201985] Fitting Results: (array([0.25992767, 0.02732014]), 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: [0.2602576124731115, 0.26005415664525344, 0.26000732506201985] Fitting Results: (array([0.25984327, 0.05077399]), array([9.07843805e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.08799346102409354, 5.942588864976672e-05] Vacancy Formation Energy: [0.25992767449526033, 8.440503229284468e-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" 0.08799346102409354 "source-unit" "eV" "source-std-uncert-value" 5.942588864976672e-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" [ "bcc" ] } "host-a" { "source-value" 6.140999853610993 "source-unit" "angstrom" } "host-b" { "source-value" 6.140999853610993 "source-unit" "angstrom" } "host-c" { "source-value" 6.140999853610993 "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" [ "Cs" ] } } { "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" 0.25992767449526033 "source-unit" "eV" "source-std-uncert-value" 8.440503229284468e-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" [ "bcc" ] } "host-a" { "source-value" 6.140999853610993 "source-unit" "angstrom" } "host-b" { "source-value" 6.140999853610993 "source-unit" "angstrom" } "host-c" { "source-value" 6.140999853610993 "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" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.5760001779891684 "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" 6.140999853610993 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.140999853610993 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.140999853610993 "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" [ "Cs" ] } } ]