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: Fe MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 bcc [2.850243076682091] 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 17:07:35 -1065.949379 0.7525 MDMin: 1 17:07:36 -1066.035630 0.5671 MDMin: 2 17:07:37 -1066.181388 0.2971 MDMin: 3 17:07:38 -1066.268519 0.1429 MDMin: 4 17:07:39 -1066.295819 0.1085 MDMin: 5 17:07:39 -1066.298440 0.0368 MDMin: 6 17:07:40 -1066.299535 0.0280 MDMin: 7 17:07:40 -1066.300014 0.0362 MDMin: 8 17:07:41 -1066.300121 0.0205 MDMin: 9 17:07:43 -1066.300158 0.0144 MDMin: 10 17:07:44 -1066.300208 0.0120 MDMin: 11 17:07:44 -1066.300254 0.0101 MDMin: 12 17:07:45 -1066.300275 0.0214 MDMin: 13 17:07:47 -1066.300277 0.0081 MDMin: 14 17:07:48 -1066.300284 0.0087 MDMin: 15 17:07:49 -1066.300286 0.0046 MDMin: 16 17:07:51 -1066.300290 0.0039 MDMin: 17 17:07:52 -1066.300293 0.0029 MDMin: 18 17:07:52 -1066.300295 0.0058 MDMin: 19 17:07:53 -1066.300296 0.0019 MDMin: 20 17:07:54 -1066.300297 0.0016 MDMin: 21 17:07:55 -1066.300297 0.0013 MDMin: 22 17:07:55 -1066.300298 0.0019 MDMin: 23 17:07:56 -1066.300299 0.0025 MDMin: 24 17:07:57 -1066.300299 0.0014 MDMin: 25 17:07:58 -1066.300299 0.0009 Optimization terminated successfully. Current function value: 1066.299973 Iterations: 15 Function evaluations: 30 Formation Energy: 1.578825934296674 Migration Energy: 0.415579682323596 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:08:01 -1846.793656 0.7547 MDMin: 1 17:08:02 -1846.880267 0.5685 MDMin: 2 17:08:03 -1847.026473 0.2971 MDMin: 3 17:08:04 -1847.113739 0.1428 MDMin: 4 17:08:04 -1847.140991 0.1079 MDMin: 5 17:08:06 -1847.143732 0.0369 MDMin: 6 17:08:08 -1847.145077 0.0284 MDMin: 7 17:08:09 -1847.145786 0.0364 MDMin: 8 17:08:10 -1847.145970 0.0382 MDMin: 9 17:08:12 -1847.145999 0.0175 MDMin: 10 17:08:12 -1847.146073 0.0134 MDMin: 11 17:08:14 -1847.146135 0.0126 MDMin: 12 17:08:15 -1847.146180 0.0132 MDMin: 13 17:08:16 -1847.146204 0.0092 MDMin: 14 17:08:18 -1847.146221 0.0067 MDMin: 15 17:08:19 -1847.146238 0.0056 MDMin: 16 17:08:20 -1847.146253 0.0078 MDMin: 17 17:08:22 -1847.146261 0.0060 MDMin: 18 17:08:23 -1847.146266 0.0035 MDMin: 19 17:08:23 -1847.146271 0.0029 MDMin: 20 17:08:24 -1847.146277 0.0023 MDMin: 21 17:08:25 -1847.146282 0.0053 MDMin: 22 17:08:26 -1847.146284 0.0014 MDMin: 23 17:08:27 -1847.146285 0.0013 MDMin: 24 17:08:28 -1847.146287 0.0011 MDMin: 25 17:08:30 -1847.146290 0.0018 MDMin: 26 17:08:30 -1847.146291 0.0027 MDMin: 27 17:08:31 -1847.146291 0.0012 MDMin: 28 17:08:31 -1847.146292 0.0008 Optimization terminated successfully. Current function value: 1847.145968 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5768420301642436 Migration Energy: 0.41324308414527877 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:08:35 -2936.540576 0.7553 MDMin: 1 17:08:36 -2936.627334 0.5688 MDMin: 2 17:08:37 -2936.773738 0.2974 MDMin: 3 17:08:38 -2936.861096 0.1428 MDMin: 4 17:08:39 -2936.888353 0.1077 MDMin: 5 17:08:41 -2936.891095 0.0369 MDMin: 6 17:08:42 -2936.892461 0.0284 MDMin: 7 17:08:43 -2936.893222 0.0362 MDMin: 8 17:08:45 -2936.893453 0.0428 MDMin: 9 17:08:47 -2936.893490 0.0186 MDMin: 10 17:08:48 -2936.893586 0.0149 MDMin: 11 17:08:49 -2936.893666 0.0134 MDMin: 12 17:08:51 -2936.893726 0.0139 MDMin: 13 17:08:54 -2936.893762 0.0103 MDMin: 14 17:08:55 -2936.893788 0.0067 MDMin: 15 17:08:57 -2936.893815 0.0057 MDMin: 16 17:08:58 -2936.893839 0.0085 MDMin: 17 17:09:00 -2936.893854 0.0069 MDMin: 18 17:09:02 -2936.893862 0.0035 MDMin: 19 17:09:03 -2936.893873 0.0030 MDMin: 20 17:09:04 -2936.893884 0.0033 MDMin: 21 17:09:05 -2936.893893 0.0058 MDMin: 22 17:09:06 -2936.893896 0.0017 MDMin: 23 17:09:07 -2936.893900 0.0015 MDMin: 24 17:09:08 -2936.893905 0.0014 MDMin: 25 17:09:09 -2936.893910 0.0029 MDMin: 26 17:09:10 -2936.893913 0.0034 MDMin: 27 17:09:11 -2936.893914 0.0009 Optimization terminated successfully. Current function value: 2936.893590 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5760560731660007 Migration Energy: 0.41247947350257164 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.415579682323596, 1.578825934296674] [6, 0.41324308414527877, 1.5768420301642436] [7, 0.41247947350257164, 1.5760560731660007] [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: [0.415579682323596, 0.41324308414527877] Fitting Results: (array([0.41003347, 0.69327638]), 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: [0.41324308414527877, 0.41247947350257164] Fitting Results: (array([0.41118073, 0.4454676 ]), 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: [0.415579682323596, 0.41324308414527877, 0.41247947350257164] Fitting Results: (array([0.41054779, 0.62134642]), array([5.10516905e-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: [1.578825934296674, 1.5768420301642436] Fitting Results: (array([1.57411689, 0.5886309 ]), 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: [1.5768420301642436, 1.5760560731660007] Fitting Results: (array([1.57471933, 0.4585038 ]), 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: [1.578825934296674, 1.5768420301642436, 1.5760560731660007] Fitting Results: (array([1.57438696, 0.55085968]), array([1.40770693e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.411180734141747, 0.0006329477160106345] Vacancy Formation Energy: [1.5747193274052096, 0.00033236776533551726] 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" 0.411180734141747 "source-unit" "eV" "source-std-uncert-value" 0.0006329477160106345 } "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" 2.850243076682091 "source-unit" "angstrom" } "host-b" { "source-value" 2.850243076682091 "source-unit" "angstrom" } "host-c" { "source-value" 2.850243076682091 "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" [ "Fe" ] } } { "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" 1.5747193274052096 "source-unit" "eV" "source-std-uncert-value" 0.00033236776533551726 } "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" 2.850243076682091 "source-unit" "angstrom" } "host-b" { "source-value" 2.850243076682091 "source-unit" "angstrom" } "host-c" { "source-value" 2.850243076682091 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.580677739247822 "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" 2.850243076682091 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.850243076682091 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.850243076682091 "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" [ "Fe" ] } } ]