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: Ti EAM_Dynamo_MendelevUnderwoodAckland_2016pset2_Ti__MO_938747375043_000 hcp [2.948686092261886, 4.698304777598749] 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 10:25:23 -1303.722976 1.0960 MDMin: 1 10:25:23 -1303.816979 0.8233 MDMin: 2 10:25:23 -1303.953732 0.3008 MDMin: 3 10:25:23 -1304.008617 0.1340 MDMin: 4 10:25:24 -1304.027513 0.1766 MDMin: 5 10:25:24 -1304.033185 0.1321 MDMin: 6 10:25:25 -1304.035321 0.0421 MDMin: 7 10:25:25 -1304.037631 0.0292 MDMin: 8 10:25:26 -1304.039895 0.0266 MDMin: 9 10:25:26 -1304.041647 0.0408 MDMin: 10 10:25:27 -1304.042279 0.0363 MDMin: 11 10:25:27 -1304.042476 0.0157 MDMin: 12 10:25:28 -1304.042842 0.0112 MDMin: 13 10:25:28 -1304.043272 0.0095 MDMin: 14 10:25:29 -1304.043718 0.0134 MDMin: 15 10:25:29 -1304.044082 0.0212 MDMin: 16 10:25:29 -1304.044236 0.0166 MDMin: 17 10:25:30 -1304.044341 0.0089 MDMin: 18 10:25:30 -1304.044482 0.0058 MDMin: 19 10:25:31 -1304.044653 0.0099 MDMin: 20 10:25:31 -1304.044828 0.0139 MDMin: 21 10:25:31 -1304.044950 0.0228 MDMin: 22 10:25:32 -1304.044995 0.0031 MDMin: 23 10:25:33 -1304.045064 0.0028 MDMin: 24 10:25:33 -1304.045155 0.0026 MDMin: 25 10:25:34 -1304.045260 0.0023 MDMin: 26 10:25:34 -1304.045371 0.0041 MDMin: 27 10:25:35 -1304.045474 0.0108 MDMin: 28 10:25:35 -1304.045515 0.0149 MDMin: 29 10:25:36 -1304.045520 0.0102 MDMin: 30 10:25:36 -1304.045537 0.0019 MDMin: 31 10:25:37 -1304.045563 0.0015 MDMin: 32 10:25:37 -1304.045597 0.0017 MDMin: 33 10:25:38 -1304.045635 0.0019 MDMin: 34 10:25:38 -1304.045674 0.0042 MDMin: 35 10:25:39 -1304.045698 0.0074 MDMin: 36 10:25:39 -1304.045703 0.0033 MDMin: 37 10:25:40 -1304.045713 0.0018 MDMin: 38 10:25:40 -1304.045726 0.0014 MDMin: 39 10:25:41 -1304.045740 0.0017 MDMin: 40 10:25:41 -1304.045755 0.0025 MDMin: 41 10:25:41 -1304.045767 0.0032 MDMin: 42 10:25:42 -1304.045773 0.0014 MDMin: 43 10:25:42 -1304.045779 0.0011 MDMin: 44 10:25:43 -1304.045787 0.0010 MDMin: 45 10:25:43 -1304.045796 0.0015 MDMin: 46 10:25:44 -1304.045804 0.0024 MDMin: 47 10:25:44 -1304.045809 0.0021 MDMin: 48 10:25:45 -1304.045812 0.0007 Optimization terminated successfully. Current function value: 1304.045538 Iterations: 14 Function evaluations: 28 Formation Energy: 1.7830414817044584 Migration Energy: 0.5507702594561579 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:25:47 -2258.588684 1.0921 MDMin: 1 10:25:47 -2258.682007 0.8200 MDMin: 2 10:25:48 -2258.817731 0.2999 MDMin: 3 10:25:49 -2258.872548 0.1341 MDMin: 4 10:25:49 -2258.891317 0.1782 MDMin: 5 10:25:51 -2258.896722 0.1179 MDMin: 6 10:25:51 -2258.899034 0.0427 MDMin: 7 10:25:53 -2258.901411 0.0376 MDMin: 8 10:25:55 -2258.903644 0.0324 MDMin: 9 10:25:56 -2258.905204 0.0538 MDMin: 10 10:25:56 -2258.905705 0.0198 MDMin: 11 10:25:56 -2258.906152 0.0136 MDMin: 12 10:25:56 -2258.906666 0.0137 MDMin: 13 10:25:57 -2258.907187 0.0184 MDMin: 14 10:25:58 -2258.907568 0.0277 MDMin: 15 10:25:59 -2258.907718 0.0087 MDMin: 16 10:26:00 -2258.907900 0.0072 MDMin: 17 10:26:01 -2258.908130 0.0070 MDMin: 18 10:26:03 -2258.908382 0.0102 MDMin: 19 10:26:04 -2258.908601 0.0174 MDMin: 20 10:26:05 -2258.908697 0.0096 MDMin: 21 10:26:06 -2258.908759 0.0034 MDMin: 22 10:26:07 -2258.908851 0.0031 MDMin: 23 10:26:07 -2258.908967 0.0029 MDMin: 24 10:26:09 -2258.909098 0.0034 MDMin: 25 10:26:10 -2258.909222 0.0073 MDMin: 26 10:26:11 -2258.909279 0.0057 MDMin: 27 10:26:12 -2258.909294 0.0032 MDMin: 28 10:26:13 -2258.909331 0.0023 MDMin: 29 10:26:14 -2258.909378 0.0022 MDMin: 30 10:26:16 -2258.909433 0.0026 MDMin: 31 10:26:17 -2258.909490 0.0034 MDMin: 32 10:26:18 -2258.909527 0.0043 MDMin: 33 10:26:19 -2258.909545 0.0015 MDMin: 34 10:26:20 -2258.909571 0.0013 MDMin: 35 10:26:20 -2258.909605 0.0014 MDMin: 36 10:26:22 -2258.909645 0.0015 MDMin: 37 10:26:22 -2258.909687 0.0026 MDMin: 38 10:26:23 -2258.909715 0.0043 MDMin: 39 10:26:23 -2258.909721 0.0018 MDMin: 40 10:26:24 -2258.909735 0.0014 MDMin: 41 10:26:25 -2258.909752 0.0013 MDMin: 42 10:26:26 -2258.909771 0.0016 MDMin: 43 10:26:27 -2258.909790 0.0019 MDMin: 44 10:26:28 -2258.909802 0.0018 MDMin: 45 10:26:29 -2258.909811 0.0011 MDMin: 46 10:26:31 -2258.909822 0.0010 MDMin: 47 10:26:32 -2258.909835 0.0010 MDMin: 48 10:26:33 -2258.909849 0.0014 MDMin: 49 10:26:34 -2258.909861 0.0019 MDMin: 50 10:26:35 -2258.909867 0.0011 MDMin: 51 10:26:36 -2258.909873 0.0008 Optimization terminated successfully. Current function value: 2258.909591 Iterations: 14 Function evaluations: 28 Formation Energy: 1.7817677942880437 Migration Energy: 0.5516111664819618 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:26:43 -3591.202255 1.0876 MDMin: 1 10:26:43 -3591.294847 0.8165 MDMin: 2 10:26:44 -3591.429617 0.2993 MDMin: 3 10:26:45 -3591.484273 0.1342 MDMin: 4 10:26:47 -3591.503046 0.1779 MDMin: 5 10:26:48 -3591.508427 0.1178 MDMin: 6 10:26:49 -3591.510711 0.0428 MDMin: 7 10:26:50 -3591.513079 0.0370 MDMin: 8 10:26:51 -3591.515316 0.0320 MDMin: 9 10:26:52 -3591.516903 0.0525 MDMin: 10 10:26:53 -3591.517422 0.0206 MDMin: 11 10:26:53 -3591.517864 0.0135 MDMin: 12 10:26:55 -3591.518382 0.0137 MDMin: 13 10:26:56 -3591.518916 0.0182 MDMin: 14 10:26:57 -3591.519326 0.0277 MDMin: 15 10:26:58 -3591.519501 0.0104 MDMin: 16 10:27:00 -3591.519682 0.0089 MDMin: 17 10:27:01 -3591.519908 0.0076 MDMin: 18 10:27:02 -3591.520160 0.0120 MDMin: 19 10:27:03 -3591.520384 0.0178 MDMin: 20 10:27:04 -3591.520500 0.0133 MDMin: 21 10:27:05 -3591.520570 0.0034 MDMin: 22 10:27:06 -3591.520670 0.0031 MDMin: 23 10:27:07 -3591.520797 0.0031 MDMin: 24 10:27:07 -3591.520938 0.0041 MDMin: 25 10:27:08 -3591.521071 0.0092 MDMin: 26 10:27:10 -3591.521132 0.0079 MDMin: 27 10:27:10 -3591.521151 0.0032 MDMin: 28 10:27:11 -3591.521193 0.0022 MDMin: 29 10:27:11 -3591.521246 0.0021 MDMin: 30 10:27:12 -3591.521309 0.0029 MDMin: 31 10:27:13 -3591.521371 0.0051 MDMin: 32 10:27:14 -3591.521410 0.0055 MDMin: 33 10:27:15 -3591.521427 0.0013 MDMin: 34 10:27:16 -3591.521455 0.0013 MDMin: 35 10:27:17 -3591.521491 0.0012 MDMin: 36 10:27:18 -3591.521534 0.0011 MDMin: 37 10:27:19 -3591.521583 0.0015 MDMin: 38 10:27:20 -3591.521631 0.0047 MDMin: 39 10:27:21 -3591.521654 0.0072 MDMin: 40 10:27:22 -3591.521657 0.0048 MDMin: 41 10:27:22 -3591.521666 0.0008 Optimization terminated successfully. Current function value: 3591.521376 Iterations: 14 Function evaluations: 28 Formation Energy: 1.781159931840648 Migration Energy: 0.5523009905573417 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5507702594561579, 1.7830414817044584] [6, 0.5516111664819618, 1.7817677942880437] [7, 0.5523009905573417, 1.781159931840648] [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: [0.5507702594561579, 0.5516111664819618] Fitting Results: (array([ 0.55276626, -0.24949989]), 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: [0.5516111664819618, 0.5523009905573417] Fitting Results: (array([ 0.55347423, -0.40242273]), 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: [0.5507702594561579, 0.5516111664819618, 0.5523009905573417] Fitting Results: (array([ 0.55308364, -0.29388788]), array([1.94411273e-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: [1.7830414817044584, 1.7817677942880437] Fitting Results: (array([1.78001822, 0.37790726]), 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: [1.7817677942880437, 1.781159931840648] Fitting Results: (array([1.78012609, 0.35460876]), 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: [1.7830414817044584, 1.7817677942880437, 1.781159931840648] Fitting Results: (array([1.78006658, 0.37114454]), array([4.51265729e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.553474234654051, 0.0003905921355112918] Vacancy Formation Energy: [1.780126087048227, 5.9508492592064144e-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" 0.553474234654051 "source-unit" "eV" "source-std-uncert-value" 0.0003905921355112918 } "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" 2.948686092261886 "source-unit" "angstrom" } "host-b" { "source-value" 2.948686092261886 "source-unit" "angstrom" } "host-c" { "source-value" 4.698304777598749 "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" [ "Ti" ] } } { "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" 1.780126087048227 "source-unit" "eV" "source-std-uncert-value" 5.9508492592064144e-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" 2.948686092261886 "source-unit" "angstrom" } "host-b" { "source-value" 2.948686092261886 "source-unit" "angstrom" } "host-c" { "source-value" 4.698304777598749 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" -10.493006821831633 "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" 2.948686092261886 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.948686092261886 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.698304777598749 "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" [ "Ti" ] } } ]