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: Nb EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 bcc [3.302373677492142] 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 15:49:54 -1825.549173 0.6709 MDMin: 1 15:49:55 -1825.630765 0.5803 MDMin: 2 15:49:55 -1825.787908 0.3356 MDMin: 3 15:49:56 -1825.892184 0.1371 MDMin: 4 15:49:56 -1825.917376 0.0838 MDMin: 5 15:49:56 -1825.919293 0.0470 MDMin: 6 15:49:57 -1825.920325 0.0236 MDMin: 7 15:49:57 -1825.920731 0.0199 MDMin: 8 15:49:57 -1825.920986 0.0161 MDMin: 9 15:49:57 -1825.921115 0.0153 MDMin: 10 15:49:58 -1825.921159 0.0099 MDMin: 11 15:49:59 -1825.921208 0.0072 MDMin: 12 15:49:59 -1825.921252 0.0082 MDMin: 13 15:49:59 -1825.921277 0.0079 MDMin: 14 15:50:00 -1825.921288 0.0041 MDMin: 15 15:50:00 -1825.921304 0.0035 MDMin: 16 15:50:01 -1825.921322 0.0028 MDMin: 17 15:50:01 -1825.921338 0.0051 MDMin: 18 15:50:02 -1825.921343 0.0032 MDMin: 19 15:50:02 -1825.921344 0.0018 MDMin: 20 15:50:03 -1825.921348 0.0016 MDMin: 21 15:50:04 -1825.921353 0.0015 MDMin: 22 15:50:04 -1825.921356 0.0024 MDMin: 23 15:50:05 -1825.921358 0.0019 MDMin: 24 15:50:05 -1825.921358 0.0009 Optimization terminated successfully. Current function value: 1825.921345 Iterations: 14 Function evaluations: 28 Formation Energy: 2.669992177334052 Migration Energy: 0.7799172002855812 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:50:08 -3162.680557 0.6706 MDMin: 1 15:50:09 -3162.762318 0.5799 MDMin: 2 15:50:10 -3162.919670 0.3354 MDMin: 3 15:50:11 -3163.023884 0.1369 MDMin: 4 15:50:11 -3163.048782 0.0837 MDMin: 5 15:50:12 -3163.050620 0.0501 MDMin: 6 15:50:12 -3163.051816 0.0223 MDMin: 7 15:50:13 -3163.052346 0.0203 MDMin: 8 15:50:13 -3163.052728 0.0165 MDMin: 9 15:50:14 -3163.052920 0.0196 MDMin: 10 15:50:15 -3163.052977 0.0092 MDMin: 11 15:50:15 -3163.053061 0.0072 MDMin: 12 15:50:16 -3163.053143 0.0084 MDMin: 13 15:50:17 -3163.053203 0.0093 MDMin: 14 15:50:17 -3163.053226 0.0043 MDMin: 15 15:50:18 -3163.053251 0.0035 MDMin: 16 15:50:19 -3163.053280 0.0032 MDMin: 17 15:50:19 -3163.053308 0.0038 MDMin: 18 15:50:20 -3163.053323 0.0038 MDMin: 19 15:50:20 -3163.053330 0.0020 MDMin: 20 15:50:21 -3163.053341 0.0018 MDMin: 21 15:50:22 -3163.053353 0.0021 MDMin: 22 15:50:22 -3163.053365 0.0034 MDMin: 23 15:50:23 -3163.053368 0.0018 MDMin: 24 15:50:24 -3163.053371 0.0011 MDMin: 25 15:50:24 -3163.053374 0.0010 Optimization terminated successfully. Current function value: 3163.053366 Iterations: 14 Function evaluations: 28 Formation Energy: 2.6697868539949923 Migration Energy: 0.7788978594644504 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:50:28 -5028.786340 0.6708 MDMin: 1 15:50:29 -5028.868135 0.5801 MDMin: 2 15:50:30 -5029.025544 0.3355 MDMin: 3 15:50:31 -5029.129801 0.1370 MDMin: 4 15:50:32 -5029.154718 0.0838 MDMin: 5 15:50:32 -5029.156548 0.0503 MDMin: 6 15:50:33 -5029.157762 0.0221 MDMin: 7 15:50:34 -5029.158318 0.0203 MDMin: 8 15:50:35 -5029.158736 0.0165 MDMin: 9 15:50:35 -5029.158962 0.0202 MDMin: 10 15:50:36 -5029.159033 0.0092 MDMin: 11 15:50:37 -5029.159133 0.0072 MDMin: 12 15:50:38 -5029.159235 0.0088 MDMin: 13 15:50:39 -5029.159311 0.0109 MDMin: 14 15:50:40 -5029.159342 0.0045 MDMin: 15 15:50:40 -5029.159376 0.0037 MDMin: 16 15:50:41 -5029.159417 0.0036 MDMin: 17 15:50:42 -5029.159457 0.0046 MDMin: 18 15:50:43 -5029.159480 0.0042 MDMin: 19 15:50:44 -5029.159491 0.0022 MDMin: 20 15:50:45 -5029.159509 0.0020 MDMin: 21 15:50:46 -5029.159531 0.0022 MDMin: 22 15:50:47 -5029.159553 0.0039 MDMin: 23 15:50:48 -5029.159563 0.0039 MDMin: 24 15:50:48 -5029.159565 0.0021 MDMin: 25 15:50:49 -5029.159572 0.0015 MDMin: 26 15:50:50 -5029.159579 0.0016 MDMin: 27 15:50:50 -5029.159586 0.0018 MDMin: 28 15:50:51 -5029.159591 0.0016 MDMin: 29 15:50:52 -5029.159594 0.0010 MDMin: 30 15:50:52 -5029.159598 0.0009 Optimization terminated successfully. Current function value: 5029.159592 Iterations: 15 Function evaluations: 30 Formation Energy: 2.669673358189357 Migration Energy: 0.7784020849248918 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7799172002855812, 2.669992177334052] [6, 0.7788978594644504, 2.6697868539949923] [7, 0.7784020849248918, 2.669673358189357] [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: [0.7799172002855812, 0.7788978594644504] Fitting Results: (array([0.77749767, 0.30244178]), 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: [0.7788978594644504, 0.7784020849248918] Fitting Results: (array([0.77755888, 0.28922003]), 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: [0.7799172002855812, 0.7788978594644504, 0.7784020849248918] Fitting Results: (array([0.77752511, 0.29860398]), array([1.45329781e-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: [2.669992177334052, 2.6697868539949923] Fitting Results: (array([2.66950482, 0.06092011]), 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: [2.6697868539949923, 2.669673358189357] Fitting Results: (array([2.66948033, 0.06621006]), 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: [2.669992177334052, 2.6697868539949923, 2.669673358189357] Fitting Results: (array([2.66949384, 0.06245559]), array([2.32637185e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.777558877833989, 3.377070154053641e-05] Vacancy Formation Energy: [2.6694803259530016, 1.3511461883553011e-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" 0.777558877833989 "source-unit" "eV" "source-std-uncert-value" 3.377070154053641e-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" 3.302373677492142 "source-unit" "angstrom" } "host-b" { "source-value" 3.302373677492142 "source-unit" "angstrom" } "host-c" { "source-value" 3.302373677492142 "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" [ "Nb" ] } } { "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" 2.6694803259530016 "source-unit" "eV" "source-std-uncert-value" 1.3511461883553011e-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" 3.302373677492142 "source-unit" "angstrom" } "host-b" { "source-value" 3.302373677492142 "source-unit" "angstrom" } "host-c" { "source-value" 3.302373677492142 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.693745013773643 "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" 3.302373677492142 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.302373677492142 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.302373677492142 "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" [ "Nb" ] } } ]