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_2004_Pb__MO_116920074573_005 fcc [4.949355554580694] 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 11:36:52 -513.810176 0.7882 MDMin: 1 11:36:52 -513.858574 0.7140 MDMin: 2 11:36:52 -513.970169 0.5199 MDMin: 3 11:36:52 -514.075566 0.2795 MDMin: 4 11:36:52 -514.137023 0.0877 MDMin: 5 11:36:52 -514.168025 0.0424 MDMin: 6 11:36:52 -514.184069 0.0261 MDMin: 7 11:36:53 -514.191697 0.0267 MDMin: 8 11:36:53 -514.194018 0.0390 MDMin: 9 11:36:55 -514.194430 0.0322 MDMin: 10 11:36:55 -514.195057 0.0213 MDMin: 11 11:36:56 -514.195701 0.0117 MDMin: 12 11:36:56 -514.196410 0.0096 MDMin: 13 11:36:57 -514.197207 0.0091 MDMin: 14 11:36:58 -514.198073 0.0087 MDMin: 15 11:36:58 -514.198973 0.0083 MDMin: 16 11:36:59 -514.199905 0.0078 MDMin: 17 11:37:00 -514.200848 0.0073 MDMin: 18 11:37:00 -514.201770 0.0068 MDMin: 19 11:37:01 -514.202672 0.0062 MDMin: 20 11:37:01 -514.203503 0.0065 MDMin: 21 11:37:02 -514.204147 0.0140 MDMin: 22 11:37:03 -514.204503 0.0144 MDMin: 23 11:37:04 -514.204533 0.0119 MDMin: 24 11:37:04 -514.204597 0.0075 MDMin: 25 11:37:05 -514.204692 0.0050 MDMin: 26 11:37:06 -514.204810 0.0048 MDMin: 27 11:37:07 -514.204948 0.0047 MDMin: 28 11:37:07 -514.205105 0.0045 MDMin: 29 11:37:08 -514.205277 0.0044 MDMin: 30 11:37:09 -514.205458 0.0041 MDMin: 31 11:37:10 -514.205652 0.0039 MDMin: 32 11:37:11 -514.205848 0.0037 MDMin: 33 11:37:11 -514.206046 0.0035 MDMin: 34 11:37:11 -514.206241 0.0033 MDMin: 35 11:37:12 -514.206418 0.0034 MDMin: 36 11:37:13 -514.206540 0.0076 MDMin: 37 11:37:13 -514.206554 0.0044 MDMin: 38 11:37:14 -514.206578 0.0028 MDMin: 39 11:37:14 -514.206613 0.0025 MDMin: 40 11:37:15 -514.206654 0.0025 MDMin: 41 11:37:16 -514.206699 0.0024 MDMin: 42 11:37:17 -514.206748 0.0023 MDMin: 43 11:37:17 -514.206799 0.0022 MDMin: 44 11:37:18 -514.206854 0.0021 MDMin: 45 11:37:19 -514.206907 0.0020 MDMin: 46 11:37:20 -514.206963 0.0020 MDMin: 47 11:37:21 -514.207010 0.0022 MDMin: 48 11:37:21 -514.207042 0.0034 MDMin: 49 11:37:22 -514.207051 0.0018 MDMin: 50 11:37:23 -514.207062 0.0016 MDMin: 51 11:37:23 -514.207075 0.0016 MDMin: 52 11:37:23 -514.207091 0.0015 MDMin: 53 11:37:24 -514.207107 0.0015 MDMin: 54 11:37:24 -514.207126 0.0014 MDMin: 55 11:37:25 -514.207144 0.0013 MDMin: 56 11:37:26 -514.207165 0.0013 MDMin: 57 11:37:27 -514.207183 0.0015 MDMin: 58 11:37:28 -514.207201 0.0021 MDMin: 59 11:37:29 -514.207214 0.0024 MDMin: 60 11:37:29 -514.207223 0.0011 MDMin: 61 11:37:30 -514.207229 0.0010 MDMin: 62 11:37:31 -514.207235 0.0010 Optimization terminated successfully. Current function value: 514.205568 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5931754936568723 Migration Energy: 0.30076265328648333 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:37:32 -1006.685284 0.7954 MDMin: 1 11:37:33 -1006.734528 0.7200 MDMin: 2 11:37:33 -1006.847869 0.5231 MDMin: 3 11:37:34 -1006.954499 0.2800 MDMin: 4 11:37:35 -1007.016401 0.0872 MDMin: 5 11:37:36 -1007.047549 0.0430 MDMin: 6 11:37:37 -1007.063647 0.0260 MDMin: 7 11:37:38 -1007.071000 0.0268 MDMin: 8 11:37:39 -1007.073035 0.0367 MDMin: 9 11:37:40 -1007.073281 0.0330 MDMin: 10 11:37:41 -1007.073820 0.0243 MDMin: 11 11:37:42 -1007.074432 0.0149 MDMin: 12 11:37:43 -1007.075034 0.0094 MDMin: 13 11:37:43 -1007.075700 0.0089 MDMin: 14 11:37:44 -1007.076426 0.0083 MDMin: 15 11:37:45 -1007.077196 0.0078 MDMin: 16 11:37:45 -1007.077981 0.0072 MDMin: 17 11:37:47 -1007.078796 0.0067 MDMin: 18 11:37:47 -1007.079585 0.0062 MDMin: 19 11:37:49 -1007.080378 0.0057 MDMin: 20 11:37:49 -1007.081138 0.0053 MDMin: 21 11:37:50 -1007.081842 0.0119 MDMin: 22 11:37:51 -1007.082232 0.0215 MDMin: 23 11:37:52 -1007.082247 0.0190 MDMin: 24 11:37:54 -1007.082293 0.0122 MDMin: 25 11:37:54 -1007.082380 0.0046 MDMin: 26 11:37:56 -1007.082506 0.0046 MDMin: 27 11:37:57 -1007.082652 0.0045 MDMin: 28 11:37:58 -1007.082823 0.0044 MDMin: 29 11:37:58 -1007.083012 0.0042 MDMin: 30 11:38:00 -1007.083221 0.0041 MDMin: 31 11:38:01 -1007.083440 0.0039 MDMin: 32 11:38:02 -1007.083673 0.0038 MDMin: 33 11:38:03 -1007.083910 0.0036 MDMin: 34 11:38:04 -1007.084154 0.0035 MDMin: 35 11:38:05 -1007.084384 0.0039 MDMin: 36 11:38:06 -1007.084564 0.0088 MDMin: 37 11:38:07 -1007.084633 0.0031 MDMin: 38 11:38:07 -1007.084691 0.0030 MDMin: 39 11:38:08 -1007.084762 0.0029 MDMin: 40 11:38:09 -1007.084838 0.0028 MDMin: 41 11:38:09 -1007.084922 0.0028 MDMin: 42 11:38:11 -1007.085013 0.0027 MDMin: 43 11:38:12 -1007.085113 0.0026 MDMin: 44 11:38:12 -1007.085217 0.0025 MDMin: 45 11:38:13 -1007.085320 0.0025 MDMin: 46 11:38:14 -1007.085418 0.0036 MDMin: 47 11:38:15 -1007.085486 0.0047 MDMin: 48 11:38:16 -1007.085511 0.0022 MDMin: 49 11:38:17 -1007.085541 0.0021 MDMin: 50 11:38:17 -1007.085577 0.0021 MDMin: 51 11:38:18 -1007.085617 0.0020 MDMin: 52 11:38:18 -1007.085661 0.0020 MDMin: 53 11:38:19 -1007.085708 0.0019 MDMin: 54 11:38:19 -1007.085759 0.0018 MDMin: 55 11:38:20 -1007.085811 0.0018 MDMin: 56 11:38:20 -1007.085863 0.0018 MDMin: 57 11:38:21 -1007.085911 0.0026 MDMin: 58 11:38:21 -1007.085949 0.0036 MDMin: 59 11:38:22 -1007.085974 0.0019 MDMin: 60 11:38:23 -1007.085988 0.0015 MDMin: 61 11:38:24 -1007.086004 0.0015 MDMin: 62 11:38:25 -1007.086022 0.0014 MDMin: 63 11:38:26 -1007.086043 0.0014 MDMin: 64 11:38:26 -1007.086065 0.0014 MDMin: 65 11:38:27 -1007.086087 0.0013 MDMin: 66 11:38:28 -1007.086110 0.0013 MDMin: 67 11:38:29 -1007.086131 0.0016 MDMin: 68 11:38:30 -1007.086148 0.0022 MDMin: 69 11:38:31 -1007.086157 0.0013 MDMin: 70 11:38:32 -1007.086165 0.0012 MDMin: 71 11:38:33 -1007.086174 0.0011 MDMin: 72 11:38:33 -1007.086185 0.0011 MDMin: 73 11:38:34 -1007.086194 0.0011 MDMin: 74 11:38:35 -1007.086207 0.0011 MDMin: 75 11:38:35 -1007.086220 0.0011 MDMin: 76 11:38:36 -1007.086234 0.0011 MDMin: 77 11:38:36 -1007.086246 0.0014 MDMin: 78 11:38:37 -1007.086258 0.0011 MDMin: 79 11:38:38 -1007.086266 0.0011 MDMin: 80 11:38:39 -1007.086271 0.0010 Optimization terminated successfully. Current function value: 1007.084597 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5922992153452924 Migration Energy: 0.30213682552926 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:38:40 -1741.964813 0.7950 MDMin: 1 11:38:41 -1742.014011 0.7196 MDMin: 2 11:38:41 -1742.127244 0.5227 MDMin: 3 11:38:42 -1742.233760 0.2797 MDMin: 4 11:38:43 -1742.295587 0.0871 MDMin: 5 11:38:44 -1742.326684 0.0430 MDMin: 6 11:38:45 -1742.342756 0.0260 MDMin: 7 11:38:45 -1742.350083 0.0268 MDMin: 8 11:38:46 -1742.352092 0.0362 MDMin: 9 11:38:47 -1742.352336 0.0327 MDMin: 10 11:38:48 -1742.352874 0.0241 MDMin: 11 11:38:48 -1742.353479 0.0148 MDMin: 12 11:38:49 -1742.354059 0.0094 MDMin: 13 11:38:50 -1742.354695 0.0088 MDMin: 14 11:38:51 -1742.355392 0.0083 MDMin: 15 11:38:52 -1742.356140 0.0077 MDMin: 16 11:38:52 -1742.356890 0.0071 MDMin: 17 11:38:54 -1742.357666 0.0065 MDMin: 18 11:38:55 -1742.358408 0.0060 MDMin: 19 11:38:56 -1742.359144 0.0053 MDMin: 20 11:38:57 -1742.359846 0.0055 MDMin: 21 11:38:58 -1742.360461 0.0162 MDMin: 22 11:38:59 -1742.360691 0.0152 MDMin: 23 11:39:00 -1742.360704 0.0135 MDMin: 24 11:39:01 -1742.360747 0.0090 MDMin: 25 11:39:03 -1742.360819 0.0041 MDMin: 26 11:39:04 -1742.360919 0.0042 MDMin: 27 11:39:04 -1742.361046 0.0040 MDMin: 28 11:39:06 -1742.361190 0.0039 MDMin: 29 11:39:07 -1742.361352 0.0038 MDMin: 30 11:39:08 -1742.361534 0.0037 MDMin: 31 11:39:09 -1742.361726 0.0035 MDMin: 32 11:39:09 -1742.361932 0.0034 MDMin: 33 11:39:10 -1742.362142 0.0032 MDMin: 34 11:39:12 -1742.362359 0.0030 MDMin: 35 11:39:13 -1742.362574 0.0032 MDMin: 36 11:39:13 -1742.362766 0.0058 MDMin: 37 11:39:14 -1742.362897 0.0085 MDMin: 38 11:39:15 -1742.362936 0.0038 MDMin: 39 11:39:16 -1742.362984 0.0026 MDMin: 40 11:39:17 -1742.363043 0.0025 MDMin: 41 11:39:18 -1742.363109 0.0025 MDMin: 42 11:39:19 -1742.363182 0.0024 MDMin: 43 11:39:20 -1742.363264 0.0023 MDMin: 44 11:39:20 -1742.363351 0.0023 MDMin: 45 11:39:21 -1742.363443 0.0022 MDMin: 46 11:39:22 -1742.363544 0.0021 MDMin: 47 11:39:23 -1742.363648 0.0021 MDMin: 48 11:39:23 -1742.363750 0.0026 MDMin: 49 11:39:24 -1742.363833 0.0045 MDMin: 50 11:39:25 -1742.363872 0.0020 MDMin: 51 11:39:26 -1742.363902 0.0019 MDMin: 52 11:39:27 -1742.363936 0.0018 MDMin: 53 11:39:28 -1742.363973 0.0018 MDMin: 54 11:39:29 -1742.364018 0.0018 MDMin: 55 11:39:30 -1742.364065 0.0017 MDMin: 56 11:39:31 -1742.364116 0.0017 MDMin: 57 11:39:32 -1742.364171 0.0016 MDMin: 58 11:39:33 -1742.364227 0.0016 MDMin: 59 11:39:34 -1742.364282 0.0026 MDMin: 60 11:39:35 -1742.364322 0.0036 MDMin: 61 11:39:36 -1742.364340 0.0015 MDMin: 62 11:39:37 -1742.364359 0.0015 MDMin: 63 11:39:38 -1742.364382 0.0015 MDMin: 64 11:39:39 -1742.364409 0.0014 MDMin: 65 11:39:40 -1742.364437 0.0014 MDMin: 66 11:39:41 -1742.364470 0.0014 MDMin: 67 11:39:42 -1742.364504 0.0014 MDMin: 68 11:39:43 -1742.364541 0.0013 MDMin: 69 11:39:44 -1742.364576 0.0015 MDMin: 70 11:39:44 -1742.364611 0.0021 MDMin: 71 11:39:46 -1742.364641 0.0026 MDMin: 72 11:39:47 -1742.364663 0.0021 MDMin: 73 11:39:48 -1742.364673 0.0012 MDMin: 74 11:39:49 -1742.364685 0.0012 MDMin: 75 11:39:49 -1742.364700 0.0012 MDMin: 76 11:39:50 -1742.364716 0.0011 MDMin: 77 11:39:51 -1742.364733 0.0011 MDMin: 78 11:39:52 -1742.364752 0.0011 MDMin: 79 11:39:53 -1742.364771 0.0011 MDMin: 80 11:39:54 -1742.364792 0.0011 MDMin: 81 11:39:55 -1742.364813 0.0014 MDMin: 82 11:39:56 -1742.364827 0.0018 MDMin: 83 11:39:57 -1742.364837 0.0011 MDMin: 84 11:39:57 -1742.364845 0.0010 MDMin: 85 11:39:58 -1742.364855 0.0010 Optimization terminated successfully. Current function value: 1742.363179 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5921476870346396 Migration Energy: 0.3030003260282683 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.30076265328648333, 0.5931754936568723] [5, 0.30213682552926, 0.5922992153452924] [6, 0.3030003260282683, 0.5921476870346396] [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: [0.30076265328648333, 0.30213682552926] Fitting Results: (array([ 0.30357858, -0.18021931]), 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: [0.30213682552926, 0.3030003260282683] Fitting Results: (array([ 0.30418645, -0.25620344]), 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: [0.30076265328648333, 0.30213682552926, 0.3030003260282683] Fitting Results: (array([ 0.30384593, -0.19954192]), array([2.00270957e-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: [0.5931754936568723, 0.5922992153452924] Fitting Results: (array([0.59137984, 0.11492175]), 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: [0.5922992153452924, 0.5921476870346396] Fitting Results: (array([0.59193954, 0.04495895]), 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: [0.5931754936568723, 0.5922992153452924, 0.5921476870346396] Fitting Results: (array([0.591626 , 0.09713035]), array([1.6978779e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.3041864530873456, 0.000340523800258119] Vacancy Formation Energy: [0.5919395437507758, 0.00031353910352527326] 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" 0.3041864530873456 "source-unit" "eV" "source-std-uncert-value" 0.000340523800258119 } "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" 4.949355554580694 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355554580694 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355554580694 "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" 0.5919395437507758 "source-unit" "eV" "source-std-uncert-value" 0.00031353910352527326 } "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" 4.949355554580694 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355554580694 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355554580694 "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" -8.079992246233266 "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" 4.949355554580694 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.949355554580694 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.949355554580694 "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" ] } } ]