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_FarkasJones_1996_NbTiAl__MO_042691367780_000 hcp [2.9510005563907002, 4.686181044639336] 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 10:25:26 -1205.132153 0.9202 MDMin: 1 10:25:27 -1205.202823 0.7759 MDMin: 2 10:25:27 -1205.340356 0.4300 MDMin: 3 10:25:28 -1205.432021 0.1164 MDMin: 4 10:25:28 -1205.462129 0.0634 MDMin: 5 10:25:28 -1205.466768 0.0588 MDMin: 6 10:25:29 -1205.467913 0.0477 MDMin: 7 10:25:29 -1205.469900 0.0230 MDMin: 8 10:25:29 -1205.471517 0.0170 MDMin: 9 10:25:30 -1205.473107 0.0144 MDMin: 10 10:25:30 -1205.474546 0.0236 MDMin: 11 10:25:30 -1205.475495 0.0486 MDMin: 12 10:25:31 -1205.475877 0.0236 MDMin: 13 10:25:32 -1205.476122 0.0156 MDMin: 14 10:25:32 -1205.476422 0.0140 MDMin: 15 10:25:33 -1205.476756 0.0225 MDMin: 16 10:25:33 -1205.477040 0.0294 MDMin: 17 10:25:34 -1205.477188 0.0166 MDMin: 18 10:25:35 -1205.477322 0.0089 MDMin: 19 10:25:35 -1205.477496 0.0089 MDMin: 20 10:25:36 -1205.477699 0.0115 MDMin: 21 10:25:36 -1205.477892 0.0168 MDMin: 22 10:25:37 -1205.478001 0.0129 MDMin: 23 10:25:37 -1205.478069 0.0042 MDMin: 24 10:25:38 -1205.478167 0.0037 MDMin: 25 10:25:39 -1205.478293 0.0039 MDMin: 26 10:25:39 -1205.478430 0.0064 MDMin: 27 10:25:39 -1205.478526 0.0093 MDMin: 28 10:25:39 -1205.478559 0.0028 MDMin: 29 10:25:40 -1205.478619 0.0027 MDMin: 30 10:25:41 -1205.478702 0.0026 MDMin: 31 10:25:41 -1205.478799 0.0033 MDMin: 32 10:25:42 -1205.478894 0.0073 MDMin: 33 10:25:42 -1205.478932 0.0052 MDMin: 34 10:25:43 -1205.478946 0.0023 MDMin: 35 10:25:44 -1205.478978 0.0021 MDMin: 36 10:25:45 -1205.479021 0.0021 MDMin: 37 10:25:45 -1205.479071 0.0029 MDMin: 38 10:25:46 -1205.479116 0.0051 MDMin: 39 10:25:47 -1205.479134 0.0020 MDMin: 40 10:25:48 -1205.479153 0.0016 MDMin: 41 10:25:48 -1205.479179 0.0016 MDMin: 42 10:25:48 -1205.479211 0.0021 MDMin: 43 10:25:50 -1205.479242 0.0034 MDMin: 44 10:25:50 -1205.479259 0.0027 MDMin: 45 10:25:51 -1205.479268 0.0013 MDMin: 46 10:25:52 -1205.479284 0.0012 MDMin: 47 10:25:52 -1205.479304 0.0012 MDMin: 48 10:25:53 -1205.479328 0.0015 MDMin: 49 10:25:54 -1205.479352 0.0030 MDMin: 50 10:25:54 -1205.479362 0.0022 MDMin: 51 10:25:55 -1205.479366 0.0010 Optimization terminated successfully. Current function value: 1205.476659 Iterations: 15 Function evaluations: 30 Formation Energy: 1.532732912431129 Migration Energy: 0.6406256155230494 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:25:59 -2087.832116 0.9206 MDMin: 1 10:25:59 -2087.902850 0.7762 MDMin: 2 10:26:00 -2088.040452 0.4301 MDMin: 3 10:26:01 -2088.131622 0.1157 MDMin: 4 10:26:02 -2088.160568 0.0612 MDMin: 5 10:26:03 -2088.165052 0.0507 MDMin: 6 10:26:04 -2088.166335 0.0365 MDMin: 7 10:26:05 -2088.168003 0.0176 MDMin: 8 10:26:06 -2088.169566 0.0151 MDMin: 9 10:26:06 -2088.171198 0.0153 MDMin: 10 10:26:08 -2088.172718 0.0258 MDMin: 11 10:26:08 -2088.173761 0.0730 MDMin: 12 10:26:10 -2088.173887 0.0297 MDMin: 13 10:26:10 -2088.174177 0.0289 MDMin: 14 10:26:11 -2088.174367 0.0151 MDMin: 15 10:26:13 -2088.174585 0.0158 MDMin: 16 10:26:14 -2088.174823 0.0175 MDMin: 17 10:26:14 -2088.175043 0.0233 MDMin: 18 10:26:15 -2088.175182 0.0192 MDMin: 19 10:26:16 -2088.175288 0.0092 MDMin: 20 10:26:17 -2088.175416 0.0087 MDMin: 21 10:26:18 -2088.175569 0.0103 MDMin: 22 10:26:19 -2088.175720 0.0151 MDMin: 23 10:26:20 -2088.175822 0.0139 MDMin: 24 10:26:21 -2088.175883 0.0050 MDMin: 25 10:26:22 -2088.175964 0.0042 MDMin: 26 10:26:23 -2088.176068 0.0046 MDMin: 27 10:26:24 -2088.176183 0.0074 MDMin: 28 10:26:24 -2088.176271 0.0085 MDMin: 29 10:26:25 -2088.176309 0.0027 MDMin: 30 10:26:25 -2088.176361 0.0026 MDMin: 31 10:26:26 -2088.176433 0.0026 MDMin: 32 10:26:26 -2088.176516 0.0034 MDMin: 33 10:26:27 -2088.176592 0.0061 MDMin: 34 10:26:27 -2088.176623 0.0027 MDMin: 35 10:26:29 -2088.176652 0.0020 MDMin: 36 10:26:29 -2088.176695 0.0020 MDMin: 37 10:26:30 -2088.176748 0.0022 MDMin: 38 10:26:31 -2088.176805 0.0036 MDMin: 39 10:26:31 -2088.176841 0.0042 MDMin: 40 10:26:32 -2088.176857 0.0016 MDMin: 41 10:26:33 -2088.176884 0.0016 MDMin: 42 10:26:34 -2088.176922 0.0015 MDMin: 43 10:26:35 -2088.176968 0.0014 MDMin: 44 10:26:36 -2088.177022 0.0017 MDMin: 45 10:26:36 -2088.177075 0.0031 MDMin: 46 10:26:37 -2088.177104 0.0056 MDMin: 47 10:26:38 -2088.177109 0.0036 MDMin: 48 10:26:39 -2088.177121 0.0015 MDMin: 49 10:26:39 -2088.177133 0.0011 MDMin: 50 10:26:40 -2088.177149 0.0011 MDMin: 51 10:26:41 -2088.177170 0.0014 MDMin: 52 10:26:41 -2088.177192 0.0024 MDMin: 53 10:26:43 -2088.177206 0.0025 MDMin: 54 10:26:43 -2088.177212 0.0009 Optimization terminated successfully. Current function value: 2088.174494 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5321764001637348 Migration Energy: 0.6433601878884474 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:26:48 -3319.731711 0.9217 MDMin: 1 10:26:49 -3319.802568 0.7771 MDMin: 2 10:26:51 -3319.940352 0.4304 MDMin: 3 10:26:52 -3320.031520 0.1156 MDMin: 4 10:26:53 -3320.060004 0.0611 MDMin: 5 10:26:54 -3320.064466 0.0467 MDMin: 6 10:26:55 -3320.065846 0.0296 MDMin: 7 10:26:56 -3320.067396 0.0168 MDMin: 8 10:26:57 -3320.068918 0.0144 MDMin: 9 10:26:57 -3320.070513 0.0153 MDMin: 10 10:26:58 -3320.071951 0.0346 MDMin: 11 10:26:59 -3320.072758 0.0884 MDMin: 12 10:26:59 -3320.072920 0.0504 MDMin: 13 10:27:01 -3320.073203 0.0236 MDMin: 14 10:27:02 -3320.073392 0.0117 MDMin: 15 10:27:03 -3320.073639 0.0135 MDMin: 16 10:27:03 -3320.073920 0.0172 MDMin: 17 10:27:04 -3320.074172 0.0284 MDMin: 18 10:27:05 -3320.074296 0.0182 MDMin: 19 10:27:05 -3320.074389 0.0068 MDMin: 20 10:27:06 -3320.074518 0.0064 MDMin: 21 10:27:06 -3320.074680 0.0080 MDMin: 22 10:27:07 -3320.074852 0.0137 MDMin: 23 10:27:08 -3320.074970 0.0187 MDMin: 24 10:27:09 -3320.075012 0.0034 MDMin: 25 10:27:09 -3320.075086 0.0033 MDMin: 26 10:27:10 -3320.075187 0.0033 MDMin: 27 10:27:11 -3320.075306 0.0054 MDMin: 28 10:27:12 -3320.075431 0.0126 MDMin: 29 10:27:12 -3320.075500 0.0174 MDMin: 30 10:27:13 -3320.075513 0.0096 MDMin: 31 10:27:14 -3320.075548 0.0047 MDMin: 32 10:27:14 -3320.075591 0.0035 MDMin: 33 10:27:15 -3320.075642 0.0043 MDMin: 34 10:27:16 -3320.075700 0.0057 MDMin: 35 10:27:17 -3320.075745 0.0077 MDMin: 36 10:27:17 -3320.075772 0.0030 MDMin: 37 10:27:18 -3320.075801 0.0024 MDMin: 38 10:27:19 -3320.075839 0.0021 MDMin: 39 10:27:20 -3320.075882 0.0036 MDMin: 40 10:27:21 -3320.075921 0.0040 MDMin: 41 10:27:21 -3320.075944 0.0027 MDMin: 42 10:27:22 -3320.075964 0.0015 MDMin: 43 10:27:23 -3320.075990 0.0015 MDMin: 44 10:27:24 -3320.076022 0.0018 MDMin: 45 10:27:24 -3320.076055 0.0029 MDMin: 46 10:27:25 -3320.076076 0.0026 MDMin: 47 10:27:26 -3320.076090 0.0012 MDMin: 48 10:27:27 -3320.076108 0.0012 MDMin: 49 10:27:27 -3320.076133 0.0012 MDMin: 50 10:27:29 -3320.076161 0.0019 MDMin: 51 10:27:30 -3320.076185 0.0030 MDMin: 52 10:27:30 -3320.076196 0.0011 MDMin: 53 10:27:31 -3320.076208 0.0010 Optimization terminated successfully. Current function value: 3320.073488 Iterations: 15 Function evaluations: 30 Formation Energy: 1.531965111322279 Migration Energy: 0.6445954074920337 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6406256155230494, 1.532732912431129] [6, 0.6433601878884474, 1.5321764001637348] [7, 0.6445954074920337, 1.531965111322279] [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: [0.6406256155230494, 0.6433601878884474] Fitting Results: (array([ 0.64711647, -0.81135664]), 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: [0.6433601878884474, 0.6445954074920337] Fitting Results: (array([ 0.64669625, -0.72059016]), 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: [0.6406256155230494, 0.6433601878884474, 0.6445954074920337] Fitting Results: (array([ 0.64692809, -0.7850104 ]), array([6.84900865e-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: [1.532732912431129, 1.5321764001637348] Fitting Results: (array([1.53141196, 0.16511902]), 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: [1.5321764001637348, 1.531965111322279] Fitting Results: (array([1.53160575, 0.12325959]), 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: [1.532732912431129, 1.5321764001637348, 1.531965111322279] Fitting Results: (array([1.53149884, 0.15296874]), array([1.45667777e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6466962534319916, 0.0002318337341586929] Vacancy Formation Energy: [1.5316057539226378, 0.00010691644749183382] 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" 0.6466962534319916 "source-unit" "eV" "source-std-uncert-value" 0.0002318337341586929 } "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" 2.9510005563907002 "source-unit" "angstrom" } "host-b" { "source-value" 2.9510005563907002 "source-unit" "angstrom" } "host-c" { "source-value" 4.686181044639336 "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" 1.5316057539226378 "source-unit" "eV" "source-std-uncert-value" 0.00010691644749183382 } "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" 2.9510005563907002 "source-unit" "angstrom" } "host-b" { "source-value" 2.9510005563907002 "source-unit" "angstrom" } "host-c" { "source-value" 4.686181044639336 "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" -9.700000140710344 "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" 2.9510005563907002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9510005563907002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.686181044639336 "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" ] } } ]