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: Ni MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_002 fcc [3.521391749382019] 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 16:12:08 -1130.817024 2.6657 MDMin: 1 16:12:09 -1131.276532 1.4810 MDMin: 2 16:12:09 -1131.565361 0.4253 MDMin: 3 16:12:10 -1131.626862 0.2140 MDMin: 4 16:12:10 -1131.658519 0.1426 MDMin: 5 16:12:10 -1131.675314 0.2212 MDMin: 6 16:12:11 -1131.678959 0.1076 MDMin: 7 16:12:12 -1131.681716 0.0793 MDMin: 8 16:12:13 -1131.684370 0.0982 MDMin: 9 16:12:13 -1131.686168 0.1010 MDMin: 10 16:12:14 -1131.687199 0.0738 MDMin: 11 16:12:16 -1131.688213 0.0751 MDMin: 12 16:12:16 -1131.689134 0.0782 MDMin: 13 16:12:18 -1131.689760 0.0723 MDMin: 14 16:12:18 -1131.690197 0.0476 MDMin: 15 16:12:19 -1131.690650 0.0416 MDMin: 16 16:12:21 -1131.691079 0.0582 MDMin: 17 16:12:22 -1131.691368 0.0492 MDMin: 18 16:12:24 -1131.691574 0.0288 MDMin: 19 16:12:25 -1131.691803 0.0322 MDMin: 20 16:12:27 -1131.692022 0.0376 MDMin: 21 16:12:28 -1131.692165 0.0318 MDMin: 22 16:12:29 -1131.692272 0.0142 MDMin: 23 16:12:30 -1131.692402 0.0184 MDMin: 24 16:12:32 -1131.692528 0.0234 MDMin: 25 16:12:34 -1131.692599 0.0175 MDMin: 26 16:12:35 -1131.692650 0.0074 MDMin: 27 16:12:37 -1131.692722 0.0089 MDMin: 28 16:12:37 -1131.692796 0.0139 MDMin: 29 16:12:39 -1131.692832 0.0109 MDMin: 30 16:12:40 -1131.692853 0.0045 MDMin: 31 16:12:42 -1131.692893 0.0045 MDMin: 32 16:12:43 -1131.692943 0.0058 MDMin: 33 16:12:44 -1131.692975 0.0116 MDMin: 34 16:12:46 -1131.692981 0.0040 MDMin: 35 16:12:46 -1131.693001 0.0061 MDMin: 36 16:12:48 -1131.693010 0.0030 MDMin: 37 16:12:49 -1131.693018 0.0021 MDMin: 38 16:12:51 -1131.693030 0.0023 MDMin: 39 16:12:51 -1131.693044 0.0039 MDMin: 40 16:12:53 -1131.693049 0.0024 MDMin: 41 16:12:53 -1131.693053 0.0014 MDMin: 42 16:12:55 -1131.693061 0.0013 MDMin: 43 16:12:56 -1131.693073 0.0010 MDMin: 44 16:12:57 -1131.693086 0.0026 MDMin: 45 16:12:58 -1131.693089 0.0012 MDMin: 46 16:12:59 -1131.693090 0.0007 Optimization terminated successfully. Current function value: 1131.685924 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5974539445012397 Migration Energy: 1.466622518291615 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:13:03 -2216.615922 2.6677 MDMin: 1 16:13:04 -2217.076029 1.4816 MDMin: 2 16:13:06 -2217.365005 0.4261 MDMin: 3 16:13:08 -2217.426524 0.2141 MDMin: 4 16:13:09 -2217.458063 0.1428 MDMin: 5 16:13:11 -2217.474511 0.2211 MDMin: 6 16:13:13 -2217.478035 0.1032 MDMin: 7 16:13:14 -2217.480918 0.0807 MDMin: 8 16:13:16 -2217.483629 0.0998 MDMin: 9 16:13:17 -2217.485524 0.0993 MDMin: 10 16:13:18 -2217.486741 0.0760 MDMin: 11 16:13:20 -2217.487937 0.0805 MDMin: 12 16:13:21 -2217.489068 0.0836 MDMin: 13 16:13:21 -2217.489908 0.0791 MDMin: 14 16:13:23 -2217.490522 0.0594 MDMin: 15 16:13:25 -2217.491145 0.0464 MDMin: 16 16:13:27 -2217.491772 0.0643 MDMin: 17 16:13:28 -2217.492261 0.0614 MDMin: 18 16:13:31 -2217.492623 0.0423 MDMin: 19 16:13:33 -2217.492998 0.0419 MDMin: 20 16:13:34 -2217.493385 0.0466 MDMin: 21 16:13:36 -2217.493692 0.0486 MDMin: 22 16:13:38 -2217.493925 0.0281 MDMin: 23 16:13:40 -2217.494176 0.0297 MDMin: 24 16:13:41 -2217.494437 0.0327 MDMin: 25 16:13:43 -2217.494636 0.0333 MDMin: 26 16:13:45 -2217.494781 0.0167 MDMin: 27 16:13:46 -2217.494945 0.0186 MDMin: 28 16:13:48 -2217.495120 0.0216 MDMin: 29 16:13:49 -2217.495247 0.0223 MDMin: 30 16:13:50 -2217.495334 0.0097 MDMin: 31 16:13:52 -2217.495441 0.0112 MDMin: 32 16:13:53 -2217.495560 0.0142 MDMin: 33 16:13:55 -2217.495641 0.0154 MDMin: 34 16:13:56 -2217.495691 0.0063 MDMin: 35 16:13:58 -2217.495761 0.0071 MDMin: 36 16:14:00 -2217.495845 0.0092 MDMin: 37 16:14:01 -2217.495900 0.0115 MDMin: 38 16:14:02 -2217.495927 0.0045 MDMin: 39 16:14:04 -2217.495974 0.0045 MDMin: 40 16:14:05 -2217.496038 0.0052 MDMin: 41 16:14:06 -2217.496086 0.0106 MDMin: 42 16:14:08 -2217.496098 0.0032 MDMin: 43 16:14:09 -2217.496130 0.0029 MDMin: 44 16:14:10 -2217.496173 0.0032 MDMin: 45 16:14:11 -2217.496216 0.0092 MDMin: 46 16:14:13 -2217.496226 0.0041 MDMin: 47 16:14:15 -2217.496230 0.0022 MDMin: 48 16:14:16 -2217.496244 0.0019 MDMin: 49 16:14:17 -2217.496262 0.0035 MDMin: 50 16:14:18 -2217.496274 0.0044 MDMin: 51 16:14:19 -2217.496278 0.0016 MDMin: 52 16:14:20 -2217.496288 0.0015 MDMin: 53 16:14:21 -2217.496303 0.0020 MDMin: 54 16:14:23 -2217.496315 0.0054 MDMin: 55 16:14:25 -2217.496317 0.0012 MDMin: 56 16:14:26 -2217.496325 0.0014 MDMin: 57 16:14:28 -2217.496333 0.0031 MDMin: 58 16:14:29 -2217.496337 0.0013 MDMin: 59 16:14:30 -2217.496340 0.0009 Optimization terminated successfully. Current function value: 2217.489136 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5973536207002326 Migration Energy: 1.4635101382541507 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:14:37 -3836.415972 2.6676 MDMin: 1 16:14:39 -3836.876058 1.4815 MDMin: 2 16:14:41 -3837.165001 0.4261 MDMin: 3 16:14:43 -3837.226502 0.2142 MDMin: 4 16:14:44 -3837.258021 0.1428 MDMin: 5 16:14:46 -3837.274438 0.2211 MDMin: 6 16:14:48 -3837.277945 0.1026 MDMin: 7 16:14:50 -3837.280810 0.0809 MDMin: 8 16:14:51 -3837.283461 0.0996 MDMin: 9 16:14:51 -3837.285293 0.0975 MDMin: 10 16:14:52 -3837.286485 0.0748 MDMin: 11 16:14:54 -3837.287664 0.0797 MDMin: 12 16:14:55 -3837.288780 0.0828 MDMin: 13 16:14:57 -3837.289615 0.0783 MDMin: 14 16:14:58 -3837.290237 0.0596 MDMin: 15 16:15:00 -3837.290872 0.0465 MDMin: 16 16:15:01 -3837.291517 0.0641 MDMin: 17 16:15:03 -3837.292035 0.0617 MDMin: 18 16:15:04 -3837.292430 0.0444 MDMin: 19 16:15:06 -3837.292838 0.0436 MDMin: 20 16:15:08 -3837.293265 0.0481 MDMin: 21 16:15:11 -3837.293620 0.0512 MDMin: 22 16:15:13 -3837.293900 0.0323 MDMin: 23 16:15:15 -3837.294196 0.0331 MDMin: 24 16:15:16 -3837.294511 0.0357 MDMin: 25 16:15:17 -3837.294768 0.0380 MDMin: 26 16:15:19 -3837.294965 0.0221 MDMin: 27 16:15:21 -3837.295177 0.0229 MDMin: 28 16:15:22 -3837.295407 0.0252 MDMin: 29 16:15:23 -3837.295594 0.0279 MDMin: 30 16:15:24 -3837.295730 0.0150 MDMin: 31 16:15:26 -3837.295881 0.0157 MDMin: 32 16:15:27 -3837.296050 0.0178 MDMin: 33 16:15:28 -3837.296186 0.0207 MDMin: 34 16:15:30 -3837.296281 0.0102 MDMin: 35 16:15:31 -3837.296388 0.0107 MDMin: 36 16:15:32 -3837.296513 0.0125 MDMin: 37 16:15:33 -3837.296614 0.0155 MDMin: 38 16:15:34 -3837.296679 0.0072 MDMin: 39 16:15:36 -3837.296756 0.0073 MDMin: 40 16:15:37 -3837.296848 0.0088 MDMin: 41 16:15:38 -3837.296923 0.0118 MDMin: 42 16:15:40 -3837.296969 0.0054 MDMin: 43 16:15:41 -3837.297023 0.0055 MDMin: 44 16:15:42 -3837.297091 0.0063 MDMin: 45 16:15:44 -3837.297148 0.0089 MDMin: 46 16:15:45 -3837.297181 0.0042 MDMin: 47 16:15:46 -3837.297219 0.0042 MDMin: 48 16:15:48 -3837.297269 0.0048 MDMin: 49 16:15:48 -3837.297313 0.0068 MDMin: 50 16:15:49 -3837.297337 0.0034 MDMin: 51 16:15:50 -3837.297363 0.0033 MDMin: 52 16:15:51 -3837.297399 0.0036 MDMin: 53 16:15:51 -3837.297433 0.0051 MDMin: 54 16:15:52 -3837.297451 0.0030 MDMin: 55 16:15:53 -3837.297469 0.0026 MDMin: 56 16:15:54 -3837.297495 0.0026 MDMin: 57 16:15:54 -3837.297521 0.0038 MDMin: 58 16:15:55 -3837.297536 0.0028 MDMin: 59 16:15:55 -3837.297548 0.0020 MDMin: 60 16:15:56 -3837.297566 0.0019 MDMin: 61 16:15:57 -3837.297588 0.0027 MDMin: 62 16:15:57 -3837.297602 0.0030 MDMin: 63 16:15:58 -3837.297609 0.0016 MDMin: 64 16:15:59 -3837.297623 0.0016 MDMin: 65 16:15:59 -3837.297643 0.0016 MDMin: 66 16:16:00 -3837.297661 0.0033 MDMin: 67 16:16:01 -3837.297666 0.0013 MDMin: 68 16:16:01 -3837.297674 0.0013 MDMin: 69 16:16:02 -3837.297686 0.0012 MDMin: 70 16:16:02 -3837.297699 0.0021 MDMin: 71 16:16:03 -3837.297704 0.0012 MDMin: 72 16:16:03 -3837.297708 0.0011 MDMin: 73 16:16:03 -3837.297715 0.0010 MDMin: 74 16:16:04 -3837.297727 0.0009 Optimization terminated successfully. Current function value: 3837.290496 Iterations: 16 Function evaluations: 32 Formation Energy: 1.5973250645702137 Migration Energy: 1.4621792046400515 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.466622518291615, 1.5974539445012397] [5, 1.4635101382541507, 1.5973536207002326] [6, 1.4621792046400515, 1.5973250645702137] [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: [1.466622518291615, 1.4635101382541507] Fitting Results: (array([1.46024469, 0.40818099]), 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: [1.4635101382541507, 1.4621792046400515] Fitting Results: (array([1.460351 , 0.39489239]), 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: [1.466622518291615, 1.4635101382541507, 1.4621792046400515] Fitting Results: (array([1.46029145, 0.40480173]), array([6.12534325e-10]), 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: [1.5974539445012397, 1.5973536207002326] Fitting Results: (array([1.59724836, 0.01315722]), 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: [1.5973536207002326, 1.5973250645702137] Fitting Results: (array([1.59728584, 0.0084727 ]), 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: [1.5974539445012397, 1.5973536207002326, 1.5973250645702137] Fitting Results: (array([1.59726485, 0.01196596]), array([7.61206835e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.460350999126179, 5.955300767079841e-05] Vacancy Formation Energy: [1.5972858391168911, 2.0993740487140755e-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" 1.460350999126179 "source-unit" "eV" "source-std-uncert-value" 5.955300767079841e-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" [ "fcc" ] } "host-a" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391749382019 "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" [ "Ni" ] } } { "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" 1.5972858391168911 "source-unit" "eV" "source-std-uncert-value" 2.0993740487140755e-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" [ "fcc" ] } "host-a" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391749382019 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.80000000001444 "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" 3.521391749382019 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391749382019 "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" [ "Ni" ] } } ]