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: Pb EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Pb__MO_988703794028_000 fcc [4.949355715513235] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 11:36:50 -513.810179 0.7882 MDMin: 1 11:36:50 -513.858577 0.7140 MDMin: 2 11:36:51 -513.970174 0.5199 MDMin: 3 11:36:51 -514.075562 0.2795 MDMin: 4 11:36:51 -514.137023 0.0877 MDMin: 5 11:36:52 -514.168028 0.0424 MDMin: 6 11:36:53 -514.184070 0.0259 MDMin: 7 11:36:54 -514.191706 0.0262 MDMin: 8 11:36:54 -514.194031 0.0383 MDMin: 9 11:36:55 -514.194439 0.0317 MDMin: 10 11:36:56 -514.195064 0.0210 MDMin: 11 11:36:57 -514.195706 0.0115 MDMin: 12 11:36:58 -514.196414 0.0095 MDMin: 13 11:36:58 -514.197209 0.0091 MDMin: 14 11:36:59 -514.198073 0.0087 MDMin: 15 11:37:00 -514.198973 0.0083 MDMin: 16 11:37:01 -514.199904 0.0078 MDMin: 17 11:37:03 -514.200846 0.0073 MDMin: 18 11:37:03 -514.201766 0.0068 MDMin: 19 11:37:05 -514.202666 0.0063 MDMin: 20 11:37:05 -514.203495 0.0065 MDMin: 21 11:37:06 -514.204135 0.0160 MDMin: 22 11:37:07 -514.204482 0.0168 MDMin: 23 11:37:07 -514.204519 0.0120 MDMin: 24 11:37:08 -514.204588 0.0061 MDMin: 25 11:37:09 -514.204688 0.0049 MDMin: 26 11:37:10 -514.204811 0.0048 MDMin: 27 11:37:11 -514.204955 0.0047 MDMin: 28 11:37:11 -514.205117 0.0045 MDMin: 29 11:37:12 -514.205290 0.0043 MDMin: 30 11:37:13 -514.205479 0.0041 MDMin: 31 11:37:13 -514.205673 0.0039 MDMin: 32 11:37:13 -514.205872 0.0036 MDMin: 33 11:37:14 -514.206075 0.0034 MDMin: 34 11:37:15 -514.206265 0.0034 MDMin: 35 11:37:16 -514.206443 0.0047 MDMin: 36 11:37:16 -514.206536 0.0068 MDMin: 37 11:37:17 -514.206548 0.0051 MDMin: 38 11:37:18 -514.206569 0.0033 MDMin: 39 11:37:18 -514.206600 0.0026 MDMin: 40 11:37:19 -514.206638 0.0025 MDMin: 41 11:37:19 -514.206679 0.0024 MDMin: 42 11:37:20 -514.206725 0.0023 MDMin: 43 11:37:21 -514.206774 0.0022 MDMin: 44 11:37:21 -514.206824 0.0021 MDMin: 45 11:37:22 -514.206880 0.0020 MDMin: 46 11:37:23 -514.206932 0.0019 MDMin: 47 11:37:23 -514.206986 0.0023 MDMin: 48 11:37:23 -514.207027 0.0035 MDMin: 49 11:37:24 -514.207061 0.0044 MDMin: 50 11:37:24 -514.207075 0.0016 MDMin: 51 11:37:25 -514.207089 0.0015 MDMin: 52 11:37:25 -514.207103 0.0015 MDMin: 53 11:37:26 -514.207117 0.0014 MDMin: 54 11:37:27 -514.207134 0.0014 MDMin: 55 11:37:27 -514.207152 0.0013 MDMin: 56 11:37:28 -514.207169 0.0013 MDMin: 57 11:37:29 -514.207187 0.0013 MDMin: 58 11:37:30 -514.207202 0.0017 MDMin: 59 11:37:30 -514.207215 0.0021 MDMin: 60 11:37:31 -514.207221 0.0011 MDMin: 61 11:37:32 -514.207226 0.0010 MDMin: 62 11:37:32 -514.207231 0.0010 Optimization terminated successfully. Current function value: 514.205563 Iterations: 15 Function evaluations: 30 Formation Energy: 0.593182557973023 Migration Energy: 0.3007689131557072 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:37:35 -1006.685289 0.7955 MDMin: 1 11:37:36 -1006.734539 0.7201 MDMin: 2 11:37:37 -1006.847894 0.5231 MDMin: 3 11:37:38 -1006.954521 0.2799 MDMin: 4 11:37:39 -1007.016414 0.0873 MDMin: 5 11:37:39 -1007.047564 0.0429 MDMin: 6 11:37:40 -1007.063658 0.0258 MDMin: 7 11:37:41 -1007.071026 0.0263 MDMin: 8 11:37:42 -1007.073056 0.0361 MDMin: 9 11:37:43 -1007.073292 0.0327 MDMin: 10 11:37:44 -1007.073825 0.0244 MDMin: 11 11:37:45 -1007.074436 0.0148 MDMin: 12 11:37:46 -1007.075035 0.0094 MDMin: 13 11:37:46 -1007.075699 0.0089 MDMin: 14 11:37:47 -1007.076422 0.0083 MDMin: 15 11:37:48 -1007.077189 0.0078 MDMin: 16 11:37:49 -1007.077971 0.0072 MDMin: 17 11:37:50 -1007.078785 0.0067 MDMin: 18 11:37:51 -1007.079572 0.0062 MDMin: 19 11:37:52 -1007.080363 0.0057 MDMin: 20 11:37:52 -1007.081123 0.0054 MDMin: 21 11:37:54 -1007.081825 0.0147 MDMin: 22 11:37:55 -1007.082223 0.0276 MDMin: 23 11:37:56 -1007.082238 0.0243 MDMin: 24 11:37:57 -1007.082284 0.0155 MDMin: 25 11:37:57 -1007.082370 0.0056 MDMin: 26 11:37:58 -1007.082497 0.0045 MDMin: 27 11:37:59 -1007.082644 0.0044 MDMin: 28 11:38:00 -1007.082814 0.0043 MDMin: 29 11:38:00 -1007.083004 0.0042 MDMin: 30 11:38:01 -1007.083212 0.0040 MDMin: 31 11:38:01 -1007.083431 0.0039 MDMin: 32 11:38:02 -1007.083665 0.0037 MDMin: 33 11:38:03 -1007.083900 0.0036 MDMin: 34 11:38:04 -1007.084144 0.0034 MDMin: 35 11:38:05 -1007.084373 0.0039 MDMin: 36 11:38:06 -1007.084550 0.0086 MDMin: 37 11:38:07 -1007.084614 0.0031 MDMin: 38 11:38:08 -1007.084674 0.0030 MDMin: 39 11:38:09 -1007.084746 0.0029 MDMin: 40 11:38:10 -1007.084824 0.0028 MDMin: 41 11:38:11 -1007.084910 0.0028 MDMin: 42 11:38:12 -1007.085002 0.0027 MDMin: 43 11:38:13 -1007.085103 0.0026 MDMin: 44 11:38:14 -1007.085208 0.0025 MDMin: 45 11:38:15 -1007.085314 0.0024 MDMin: 46 11:38:16 -1007.085416 0.0028 MDMin: 47 11:38:16 -1007.085498 0.0047 MDMin: 48 11:38:18 -1007.085537 0.0022 MDMin: 49 11:38:19 -1007.085563 0.0021 MDMin: 50 11:38:21 -1007.085595 0.0020 MDMin: 51 11:38:21 -1007.085631 0.0020 MDMin: 52 11:38:22 -1007.085671 0.0019 MDMin: 53 11:38:23 -1007.085716 0.0019 MDMin: 54 11:38:24 -1007.085761 0.0018 MDMin: 55 11:38:24 -1007.085810 0.0018 MDMin: 56 11:38:25 -1007.085857 0.0019 MDMin: 57 11:38:26 -1007.085896 0.0029 MDMin: 58 11:38:27 -1007.085921 0.0022 MDMin: 59 11:38:28 -1007.085933 0.0016 MDMin: 60 11:38:29 -1007.085949 0.0015 MDMin: 61 11:38:30 -1007.085966 0.0015 MDMin: 62 11:38:31 -1007.085988 0.0015 MDMin: 63 11:38:31 -1007.086010 0.0014 MDMin: 64 11:38:32 -1007.086035 0.0014 MDMin: 65 11:38:33 -1007.086061 0.0013 MDMin: 66 11:38:34 -1007.086087 0.0013 MDMin: 67 11:38:35 -1007.086112 0.0018 MDMin: 68 11:38:36 -1007.086134 0.0023 MDMin: 69 11:38:36 -1007.086151 0.0020 MDMin: 70 11:38:37 -1007.086159 0.0012 MDMin: 71 11:38:37 -1007.086166 0.0011 MDMin: 72 11:38:38 -1007.086175 0.0011 MDMin: 73 11:38:39 -1007.086184 0.0011 MDMin: 74 11:38:39 -1007.086195 0.0011 MDMin: 75 11:38:40 -1007.086206 0.0011 MDMin: 76 11:38:41 -1007.086218 0.0010 MDMin: 77 11:38:43 -1007.086231 0.0011 MDMin: 78 11:38:43 -1007.086243 0.0014 MDMin: 79 11:38:44 -1007.086255 0.0017 MDMin: 80 11:38:45 -1007.086263 0.0012 MDMin: 81 11:38:45 -1007.086268 0.0009 Optimization terminated successfully. Current function value: 1007.084593 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5923096332891191 Migration Energy: 0.30214680677522665 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:38:49 -1741.964834 0.7950 MDMin: 1 11:38:50 -1742.014037 0.7197 MDMin: 2 11:38:51 -1742.127282 0.5228 MDMin: 3 11:38:53 -1742.233794 0.2796 MDMin: 4 11:38:54 -1742.295611 0.0871 MDMin: 5 11:38:55 -1742.326711 0.0429 MDMin: 6 11:38:56 -1742.342779 0.0257 MDMin: 7 11:38:56 -1742.350121 0.0263 MDMin: 8 11:38:57 -1742.352124 0.0358 MDMin: 9 11:38:58 -1742.352355 0.0325 MDMin: 10 11:39:00 -1742.352886 0.0243 MDMin: 11 11:39:01 -1742.353495 0.0148 MDMin: 12 11:39:02 -1742.354071 0.0093 MDMin: 13 11:39:03 -1742.354703 0.0088 MDMin: 14 11:39:04 -1742.355396 0.0083 MDMin: 15 11:39:05 -1742.356143 0.0077 MDMin: 16 11:39:06 -1742.356890 0.0071 MDMin: 17 11:39:07 -1742.357665 0.0065 MDMin: 18 11:39:08 -1742.358407 0.0060 MDMin: 19 11:39:08 -1742.359140 0.0054 MDMin: 20 11:39:09 -1742.359842 0.0063 MDMin: 21 11:39:10 -1742.360456 0.0184 MDMin: 22 11:39:10 -1742.360692 0.0177 MDMin: 23 11:39:11 -1742.360706 0.0156 MDMin: 24 11:39:12 -1742.360748 0.0104 MDMin: 25 11:39:13 -1742.360820 0.0044 MDMin: 26 11:39:14 -1742.360921 0.0041 MDMin: 27 11:39:15 -1742.361049 0.0040 MDMin: 28 11:39:16 -1742.361195 0.0039 MDMin: 29 11:39:16 -1742.361356 0.0038 MDMin: 30 11:39:17 -1742.361539 0.0036 MDMin: 31 11:39:18 -1742.361731 0.0035 MDMin: 32 11:39:19 -1742.361938 0.0033 MDMin: 33 11:39:21 -1742.362147 0.0032 MDMin: 34 11:39:21 -1742.362366 0.0030 MDMin: 35 11:39:22 -1742.362579 0.0032 MDMin: 36 11:39:23 -1742.362770 0.0059 MDMin: 37 11:39:23 -1742.362897 0.0082 MDMin: 38 11:39:24 -1742.362933 0.0038 MDMin: 39 11:39:25 -1742.362981 0.0026 MDMin: 40 11:39:25 -1742.363039 0.0025 MDMin: 41 11:39:26 -1742.363103 0.0025 MDMin: 42 11:39:27 -1742.363175 0.0024 MDMin: 43 11:39:28 -1742.363256 0.0024 MDMin: 44 11:39:29 -1742.363342 0.0023 MDMin: 45 11:39:29 -1742.363436 0.0022 MDMin: 46 11:39:30 -1742.363534 0.0021 MDMin: 47 11:39:31 -1742.363638 0.0021 MDMin: 48 11:39:32 -1742.363742 0.0025 MDMin: 49 11:39:33 -1742.363832 0.0038 MDMin: 50 11:39:34 -1742.363891 0.0042 MDMin: 51 11:39:35 -1742.363914 0.0019 MDMin: 52 11:39:35 -1742.363942 0.0018 MDMin: 53 11:39:36 -1742.363975 0.0018 MDMin: 54 11:39:37 -1742.364011 0.0018 MDMin: 55 11:39:38 -1742.364055 0.0017 MDMin: 56 11:39:39 -1742.364100 0.0017 MDMin: 57 11:39:39 -1742.364150 0.0017 MDMin: 58 11:39:40 -1742.364203 0.0016 MDMin: 59 11:39:41 -1742.364259 0.0016 MDMin: 60 11:39:42 -1742.364315 0.0020 MDMin: 61 11:39:42 -1742.364366 0.0028 MDMin: 62 11:39:44 -1742.364400 0.0028 MDMin: 63 11:39:45 -1742.364415 0.0014 MDMin: 64 11:39:45 -1742.364432 0.0014 MDMin: 65 11:39:47 -1742.364452 0.0014 MDMin: 66 11:39:48 -1742.364475 0.0014 MDMin: 67 11:39:48 -1742.364501 0.0014 MDMin: 68 11:39:49 -1742.364529 0.0013 MDMin: 69 11:39:50 -1742.364559 0.0013 MDMin: 70 11:39:51 -1742.364590 0.0013 MDMin: 71 11:39:52 -1742.364621 0.0014 MDMin: 72 11:39:53 -1742.364653 0.0020 MDMin: 73 11:39:53 -1742.364681 0.0025 MDMin: 74 11:39:54 -1742.364704 0.0027 MDMin: 75 11:39:55 -1742.364716 0.0011 MDMin: 76 11:39:56 -1742.364726 0.0011 MDMin: 77 11:39:57 -1742.364738 0.0011 MDMin: 78 11:39:58 -1742.364751 0.0011 MDMin: 79 11:39:58 -1742.364767 0.0011 MDMin: 80 11:39:59 -1742.364784 0.0011 MDMin: 81 11:40:00 -1742.364802 0.0010 MDMin: 82 11:40:01 -1742.364819 0.0011 MDMin: 83 11:40:02 -1742.364836 0.0016 MDMin: 84 11:40:02 -1742.364848 0.0014 MDMin: 85 11:40:03 -1742.364856 0.0010 Optimization terminated successfully. Current function value: 1742.363179 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5921589904405664 Migration Energy: 0.3030180959713107 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.3007689131557072, 0.593182557973023] [5, 0.30214680677522665, 0.5923096332891191] [6, 0.3030180959713107, 0.5921589904405664] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.3007689131557072, 0.30214680677522665] Fitting Results: (array([ 0.30359247, -0.18070736]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.30214680677522665, 0.3030180959713107] Fitting Results: (array([ 0.30421492, -0.25851438]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.3007689131557072, 0.30214680677522665, 0.3030180959713107] Fitting Results: (array([ 0.30386623, -0.20049352]), array([2.09995343e-08]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.593182557973023, 0.5923096332891191] Fitting Results: (array([0.59139378, 0.11448193]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.5923096332891191, 0.5921589904405664] Fitting Results: (array([0.59195206, 0.04469623]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.593182557973023, 0.5923096332891191, 0.5921589904405664] Fitting Results: (array([0.59163932, 0.09673557]), array([1.68929292e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.30421492179010756, 0.00034869307069174127] Vacancy Formation Energy: [0.5919520634507962, 0.00031274542553572093] 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" 0.30421492179010756 "source-unit" "eV" "source-std-uncert-value" 0.00034869307069174127 } "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" [ "fcc" ] } "host-a" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355715513235 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pb" ] } } { "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" 0.5919520634507962 "source-unit" "eV" "source-std-uncert-value" 0.00031274542553572093 } "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" [ "fcc" ] } "host-a" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355715513235 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.079992382220322 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.949355715513235 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pb" ] } } ]