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: Cr Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 bcc [2.880039922893047] 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 16:31:23 -1018.004313 0.6324 MDMin: 1 16:31:26 -1018.071864 0.4906 MDMin: 2 16:31:28 -1018.191733 0.2795 MDMin: 3 16:31:29 -1018.259731 0.0907 MDMin: 4 16:31:32 -1018.270828 0.0990 MDMin: 5 16:31:34 -1018.271585 0.0720 MDMin: 6 16:31:37 -1018.272720 0.0183 MDMin: 7 16:31:39 -1018.273178 0.0155 MDMin: 8 16:31:41 -1018.273372 0.0259 MDMin: 9 16:31:45 -1018.273432 0.0113 MDMin: 10 16:31:51 -1018.273509 0.0100 MDMin: 11 16:31:57 -1018.273587 0.0152 MDMin: 12 16:32:04 -1018.273636 0.0209 MDMin: 13 16:32:11 -1018.273654 0.0069 MDMin: 14 16:32:18 -1018.273683 0.0062 MDMin: 15 16:32:24 -1018.273716 0.0083 MDMin: 16 16:32:30 -1018.273736 0.0100 MDMin: 17 16:32:32 -1018.273743 0.0026 MDMin: 18 16:32:36 -1018.273757 0.0025 MDMin: 19 16:32:41 -1018.273774 0.0036 MDMin: 20 16:32:47 -1018.273786 0.0060 MDMin: 21 16:32:53 -1018.273789 0.0019 MDMin: 22 16:33:00 -1018.273796 0.0021 MDMin: 23 16:33:06 -1018.273802 0.0026 MDMin: 24 16:33:09 -1018.273806 0.0016 MDMin: 25 16:33:13 -1018.273809 0.0011 MDMin: 26 16:33:19 -1018.273813 0.0010 MDMin: 27 16:33:26 -1018.273817 0.0012 MDMin: 28 16:33:31 -1018.273819 0.0010 MDMin: 29 16:33:38 -1018.273821 0.0006 Optimization terminated successfully. Current function value: 1018.268599 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8067327085707348 Migration Energy: 0.82940647442922 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:34:22 -1764.207587 0.6321 MDMin: 1 16:34:24 -1764.275105 0.4903 MDMin: 2 16:34:30 -1764.394909 0.2793 MDMin: 3 16:34:34 -1764.462671 0.0908 MDMin: 4 16:34:39 -1764.473087 0.1004 MDMin: 5 16:34:44 -1764.473918 0.0728 MDMin: 6 16:34:49 -1764.475130 0.0162 MDMin: 7 16:34:55 -1764.475644 0.0146 MDMin: 8 16:35:01 -1764.475884 0.0247 MDMin: 9 16:35:06 -1764.475973 0.0118 MDMin: 10 16:35:09 -1764.476076 0.0108 MDMin: 11 16:35:14 -1764.476186 0.0155 MDMin: 12 16:35:18 -1764.476266 0.0216 MDMin: 13 16:35:20 -1764.476303 0.0093 MDMin: 14 16:35:23 -1764.476346 0.0083 MDMin: 15 16:35:27 -1764.476394 0.0112 MDMin: 16 16:35:30 -1764.476432 0.0120 MDMin: 17 16:35:34 -1764.476452 0.0055 MDMin: 18 16:35:37 -1764.476475 0.0044 MDMin: 19 16:35:39 -1764.476503 0.0053 MDMin: 20 16:35:42 -1764.476528 0.0068 MDMin: 21 16:35:46 -1764.476540 0.0033 MDMin: 22 16:35:50 -1764.476551 0.0021 MDMin: 23 16:35:53 -1764.476566 0.0026 MDMin: 24 16:35:57 -1764.476581 0.0037 MDMin: 25 16:36:00 -1764.476590 0.0034 MDMin: 26 16:36:03 -1764.476595 0.0013 MDMin: 27 16:36:08 -1764.476603 0.0011 MDMin: 28 16:36:12 -1764.476613 0.0016 MDMin: 29 16:36:16 -1764.476623 0.0025 MDMin: 30 16:36:18 -1764.476626 0.0009 Optimization terminated successfully. Current function value: 1764.471407 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8070728831464749 Migration Energy: 0.8297209480181209 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:36:43 -2805.613249 0.6314 MDMin: 1 16:36:47 -2805.680637 0.4898 MDMin: 2 16:36:49 -2805.800196 0.2790 MDMin: 3 16:36:51 -2805.867745 0.0905 MDMin: 4 16:36:53 -2805.877898 0.1008 MDMin: 5 16:36:54 -2805.878733 0.0731 MDMin: 6 16:36:56 -2805.879933 0.0156 MDMin: 7 16:36:59 -2805.880421 0.0142 MDMin: 8 16:37:02 -2805.880641 0.0225 MDMin: 9 16:37:04 -2805.880737 0.0114 MDMin: 10 16:37:06 -2805.880844 0.0105 MDMin: 11 16:37:09 -2805.880961 0.0153 MDMin: 12 16:37:12 -2805.881053 0.0210 MDMin: 13 16:37:15 -2805.881098 0.0111 MDMin: 14 16:37:18 -2805.881147 0.0087 MDMin: 15 16:37:19 -2805.881203 0.0112 MDMin: 16 16:37:22 -2805.881251 0.0127 MDMin: 17 16:37:25 -2805.881281 0.0075 MDMin: 18 16:37:27 -2805.881309 0.0053 MDMin: 19 16:37:29 -2805.881343 0.0057 MDMin: 20 16:37:30 -2805.881377 0.0072 MDMin: 21 16:37:31 -2805.881400 0.0061 MDMin: 22 16:37:32 -2805.881415 0.0028 MDMin: 23 16:37:33 -2805.881435 0.0026 MDMin: 24 16:37:34 -2805.881458 0.0040 MDMin: 25 16:37:35 -2805.881476 0.0052 MDMin: 26 16:37:36 -2805.881485 0.0022 MDMin: 27 16:37:37 -2805.881495 0.0018 MDMin: 28 16:37:39 -2805.881510 0.0025 MDMin: 29 16:37:41 -2805.881523 0.0032 MDMin: 30 16:37:44 -2805.881529 0.0019 MDMin: 31 16:37:47 -2805.881535 0.0011 MDMin: 32 16:37:50 -2805.881544 0.0013 MDMin: 33 16:37:53 -2805.881554 0.0017 MDMin: 34 16:37:56 -2805.881561 0.0019 MDMin: 35 16:37:58 -2805.881564 0.0006 Optimization terminated successfully. Current function value: 2805.876336 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8069938129560796 Migration Energy: 0.8297040638290127 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.82940647442922, 1.8067327085707348] [6, 0.8297209480181209, 1.8070728831464749] [7, 0.8297040638290127, 1.8069938129560796] [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: [0.82940647442922, 0.8297209480181209] Fitting Results: (array([ 0.83015292, -0.09330535]), 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: [0.8297209480181209, 0.8297040638290127] Fitting Results: (array([0.82967535, 0.00984973]), 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: [0.82940647442922, 0.8297209480181209, 0.8297040638290127] Fitting Results: (array([ 0.82993882, -0.06336314]), array([8.84622525e-09]), 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: [1.8067327085707348, 1.8070728831464749] Fitting Results: (array([ 1.80754016, -0.10093092]), 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: [1.8070728831464749, 1.8069938129560796] Fitting Results: (array([1.80685933, 0.04612718]), 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: [1.8067327085707348, 1.8070728831464749, 1.8069938129560796] Fitting Results: (array([ 1.80723494, -0.05824525]), array([1.79785495e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8296753474128918, 0.00026347642974777763] Vacancy Formation Energy: [1.8068593313724153, 0.00037561255351947764] 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" 0.8296753474128918 "source-unit" "eV" "source-std-uncert-value" 0.00026347642974777763 } "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" 2.880039922893047 "source-unit" "angstrom" } "host-b" { "source-value" 2.880039922893047 "source-unit" "angstrom" } "host-c" { "source-value" 2.880039922893047 "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" [ "Cr" ] } } { "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" 1.8068593313724153 "source-unit" "eV" "source-std-uncert-value" 0.00037561255351947764 } "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" 2.880039922893047 "source-unit" "angstrom" } "host-b" { "source-value" 2.880039922893047 "source-unit" "angstrom" } "host-c" { "source-value" 2.880039922893047 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.200038056419988 "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" 2.880039922893047 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.880039922893047 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.880039922893047 "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" [ "Cr" ] } } ]