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: He LennardJones612_UniversalShifted__MO_959249795837_002 hcp [0.5419651297829999, 0.932165069592] 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 02:00:34 -1.903247 0.1133 MDMin: 1 02:00:35 -1.904198 0.1019 MDMin: 2 02:00:35 -1.906399 0.0751 MDMin: 3 02:00:35 -1.908532 0.0445 MDMin: 4 02:00:36 -1.909824 0.0202 MDMin: 5 02:00:36 -1.910461 0.0081 MDMin: 6 02:00:36 -1.910805 0.0046 MDMin: 7 02:00:36 -1.911001 0.0030 MDMin: 8 02:00:36 -1.911104 0.0064 MDMin: 9 02:00:36 -1.911153 0.0057 MDMin: 10 02:00:37 -1.911167 0.0017 MDMin: 11 02:00:37 -1.911183 0.0014 MDMin: 12 02:00:37 -1.911199 0.0014 MDMin: 13 02:00:37 -1.911217 0.0013 MDMin: 14 02:00:37 -1.911236 0.0012 MDMin: 15 02:00:38 -1.911254 0.0011 MDMin: 16 02:00:38 -1.911273 0.0011 MDMin: 17 02:00:38 -1.911291 0.0010 Optimization terminated successfully. Current function value: 1.911263 Iterations: 15 Function evaluations: 30 Formation Energy: 0.00761472904455 Migration Energy: 0.00479671033607 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 02:00:41 -3.309152 0.1159 MDMin: 1 02:00:41 -3.310135 0.1040 MDMin: 2 02:00:42 -3.312401 0.0761 MDMin: 3 02:00:42 -3.314584 0.0447 MDMin: 4 02:00:43 -3.315890 0.0201 MDMin: 5 02:00:43 -3.316528 0.0079 MDMin: 6 02:00:44 -3.316863 0.0045 MDMin: 7 02:00:44 -3.317047 0.0031 MDMin: 8 02:00:44 -3.317131 0.0069 MDMin: 9 02:00:45 -3.317174 0.0028 MDMin: 10 02:00:45 -3.317194 0.0017 MDMin: 11 02:00:46 -3.317214 0.0014 MDMin: 12 02:00:46 -3.317233 0.0013 MDMin: 13 02:00:46 -3.317253 0.0012 MDMin: 14 02:00:47 -3.317272 0.0015 MDMin: 15 02:00:47 -3.317290 0.0020 MDMin: 16 02:00:48 -3.317306 0.0035 MDMin: 17 02:00:48 -3.317316 0.0031 MDMin: 18 02:00:48 -3.317323 0.0011 MDMin: 19 02:00:49 -3.317329 0.0009 Optimization terminated successfully. Current function value: 3.317300 Iterations: 15 Function evaluations: 30 Formation Energy: 0.00761185160782 Migration Energy: 0.00482108061868 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 02:00:53 -5.271452 0.1159 MDMin: 1 02:00:54 -5.272435 0.1040 MDMin: 2 02:00:54 -5.274702 0.0761 MDMin: 3 02:00:55 -5.276885 0.0447 MDMin: 4 02:00:55 -5.278191 0.0201 MDMin: 5 02:00:55 -5.278828 0.0079 MDMin: 6 02:00:56 -5.279161 0.0045 MDMin: 7 02:00:56 -5.279342 0.0032 MDMin: 8 02:00:57 -5.279422 0.0070 MDMin: 9 02:00:57 -5.279463 0.0024 MDMin: 10 02:00:57 -5.279483 0.0017 MDMin: 11 02:00:58 -5.279503 0.0014 MDMin: 12 02:00:58 -5.279522 0.0013 MDMin: 13 02:00:59 -5.279541 0.0014 MDMin: 14 02:00:59 -5.279560 0.0018 MDMin: 15 02:00:59 -5.279577 0.0025 MDMin: 16 02:01:00 -5.279591 0.0037 MDMin: 17 02:01:00 -5.279599 0.0021 MDMin: 18 02:01:01 -5.279605 0.0009 Optimization terminated successfully. Current function value: 5.279577 Iterations: 15 Function evaluations: 30 Formation Energy: 0.00761047800668 Migration Energy: 0.00484842305481 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.004796710336074206, 0.007614729044550073] [6, 0.004821080618680806, 0.007611851607824516] [7, 0.004848423054813367, 0.007610478006681909] [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: [0.004796710336074206, 0.004821080618680806] Fitting Results: (array([ 0.00485456, -0.00723074]), 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: [0.004821080618680806, 0.004848423054813367] Fitting Results: (array([ 0.00489493, -0.01595076]), 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: [0.004796710336074206, 0.004821080618680806, 0.004848423054813367] Fitting Results: (array([ 0.00487265, -0.00976185]), array([6.32137128e-11]), 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: [0.007614729044550073, 0.007611851607824516] Fitting Results: (array([0.0076079 , 0.00085374]), 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: [0.007611851607824516, 0.007610478006681909] Fitting Results: (array([0.00760814, 0.00080132]), 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: [0.007614729044550073, 0.007611851607824516, 0.007610478006681909] Fitting Results: (array([0.00760801, 0.00083853]), array([2.28501649e-15]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.004894926725715987, 3.362991419017963e-05] Vacancy Formation Energy: [0.007608141803163774, 1.782043462506444e-05] FIRE Uncertainty: 1.78199315037e-05 [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" 0.004894926725715987 "source-unit" "eV" "source-std-uncert-value" 3.362991419017963e-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" [ "hcp" ] } "host-a" { "source-value" 0.5419651297829999 "source-unit" "angstrom" } "host-b" { "source-value" 0.5419651297829999 "source-unit" "angstrom" } "host-c" { "source-value" 0.932165069592 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "He" ] } } { "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" 0.007608141803163774 "source-unit" "eV" "source-std-uncert-value" 1.782043462506444e-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" [ "hcp" ] } "host-a" { "source-value" 0.5419651297829999 "source-unit" "angstrom" } "host-b" { "source-value" 0.5419651297829999 "source-unit" "angstrom" } "host-c" { "source-value" 0.932165069592 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "He" ] } "reservoir-cohesive-potential-energy" { "source-value" -0.015451198890465433 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 0.5419651297829999 "source-unit" "angstrom" } "reservoir-b" { "source-value" 0.5419651297829999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 0.932165069592 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "He" ] } } ]