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: V MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002 bcc [2.999911956489086] 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 15:36:13 -1316.541396 0.6812 MDMin: 1 15:36:14 -1316.595332 0.5722 MDMin: 2 15:36:15 -1316.700787 0.3120 MDMin: 3 15:36:15 -1316.773568 0.1910 MDMin: 4 15:36:16 -1316.795557 0.0849 MDMin: 5 15:36:17 -1316.797876 0.0776 MDMin: 6 15:36:18 -1316.799127 0.0594 MDMin: 7 15:36:19 -1316.801096 0.0343 MDMin: 8 15:36:20 -1316.801988 0.0260 MDMin: 9 15:36:21 -1316.802624 0.0253 MDMin: 10 15:36:22 -1316.803043 0.0268 MDMin: 11 15:36:23 -1316.803223 0.0141 MDMin: 12 15:36:24 -1316.803388 0.0108 MDMin: 13 15:36:25 -1316.803575 0.0092 MDMin: 14 15:36:26 -1316.803762 0.0145 MDMin: 15 15:36:27 -1316.803892 0.0140 MDMin: 16 15:36:28 -1316.803946 0.0063 MDMin: 17 15:36:29 -1316.804013 0.0058 MDMin: 18 15:36:31 -1316.804094 0.0051 MDMin: 19 15:36:32 -1316.804173 0.0096 MDMin: 20 15:36:34 -1316.804219 0.0113 MDMin: 21 15:36:35 -1316.804232 0.0038 MDMin: 22 15:36:36 -1316.804259 0.0035 MDMin: 23 15:36:37 -1316.804291 0.0031 MDMin: 24 15:36:38 -1316.804323 0.0060 MDMin: 25 15:36:39 -1316.804343 0.0068 MDMin: 26 15:36:40 -1316.804349 0.0023 MDMin: 27 15:36:41 -1316.804361 0.0021 MDMin: 28 15:36:42 -1316.804375 0.0019 MDMin: 29 15:36:43 -1316.804390 0.0030 MDMin: 30 15:36:44 -1316.804401 0.0059 MDMin: 31 15:36:45 -1316.804403 0.0014 MDMin: 32 15:36:46 -1316.804408 0.0013 MDMin: 33 15:36:48 -1316.804413 0.0011 MDMin: 34 15:36:49 -1316.804418 0.0027 MDMin: 35 15:36:51 -1316.804421 0.0027 MDMin: 36 15:36:53 -1316.804422 0.0009 Optimization terminated successfully. Current function value: 1316.804348 Iterations: 15 Function evaluations: 30 Formation Energy: 2.3783138765065814 Migration Energy: 0.5173622173840613 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:37:03 -2281.142633 0.6845 MDMin: 1 15:37:05 -2281.196856 0.5748 MDMin: 2 15:37:06 -2281.302802 0.3117 MDMin: 3 15:37:08 -2281.375639 0.1908 MDMin: 4 15:37:10 -2281.397335 0.0847 MDMin: 5 15:37:11 -2281.399534 0.0763 MDMin: 6 15:37:12 -2281.400720 0.0585 MDMin: 7 15:37:14 -2281.402581 0.0349 MDMin: 8 15:37:15 -2281.403418 0.0261 MDMin: 9 15:37:16 -2281.404018 0.0243 MDMin: 10 15:37:18 -2281.404426 0.0263 MDMin: 11 15:37:20 -2281.404620 0.0147 MDMin: 12 15:37:23 -2281.404785 0.0108 MDMin: 13 15:37:25 -2281.404976 0.0088 MDMin: 14 15:37:26 -2281.405176 0.0134 MDMin: 15 15:37:27 -2281.405333 0.0138 MDMin: 16 15:37:29 -2281.405411 0.0069 MDMin: 17 15:37:31 -2281.405486 0.0055 MDMin: 18 15:37:33 -2281.405578 0.0050 MDMin: 19 15:37:35 -2281.405676 0.0078 MDMin: 20 15:37:37 -2281.405753 0.0112 MDMin: 21 15:37:38 -2281.405787 0.0043 MDMin: 22 15:37:40 -2281.405824 0.0035 MDMin: 23 15:37:42 -2281.405871 0.0032 MDMin: 24 15:37:44 -2281.405923 0.0042 MDMin: 25 15:37:47 -2281.405965 0.0081 MDMin: 26 15:37:48 -2281.405983 0.0024 MDMin: 27 15:37:51 -2281.406002 0.0023 MDMin: 28 15:37:52 -2281.406025 0.0021 MDMin: 29 15:37:55 -2281.406053 0.0026 MDMin: 30 15:37:56 -2281.406077 0.0041 MDMin: 31 15:37:58 -2281.406088 0.0028 MDMin: 32 15:37:59 -2281.406096 0.0016 MDMin: 33 15:38:00 -2281.406107 0.0015 MDMin: 34 15:38:02 -2281.406121 0.0014 MDMin: 35 15:38:04 -2281.406136 0.0014 MDMin: 36 15:38:06 -2281.406149 0.0030 MDMin: 37 15:38:07 -2281.406153 0.0011 MDMin: 38 15:38:09 -2281.406157 0.0010 MDMin: 39 15:38:11 -2281.406162 0.0009 Optimization terminated successfully. Current function value: 2281.406095 Iterations: 15 Function evaluations: 30 Formation Energy: 2.3773522258466073 Migration Energy: 0.5165951122648949 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:38:22 -3627.343547 0.6849 MDMin: 1 15:38:25 -3627.397785 0.5750 MDMin: 2 15:38:26 -3627.503769 0.3117 MDMin: 3 15:38:29 -3627.576587 0.1908 MDMin: 4 15:38:31 -3627.598236 0.0848 MDMin: 5 15:38:34 -3627.600403 0.0764 MDMin: 6 15:38:37 -3627.601587 0.0586 MDMin: 7 15:38:40 -3627.603437 0.0351 MDMin: 8 15:38:43 -3627.604246 0.0261 MDMin: 9 15:38:46 -3627.604805 0.0240 MDMin: 10 15:38:49 -3627.605175 0.0250 MDMin: 11 15:38:51 -3627.605354 0.0141 MDMin: 12 15:38:54 -3627.605513 0.0106 MDMin: 13 15:38:57 -3627.605694 0.0086 MDMin: 14 15:39:00 -3627.605881 0.0133 MDMin: 15 15:39:01 -3627.606027 0.0129 MDMin: 16 15:39:03 -3627.606103 0.0065 MDMin: 17 15:39:05 -3627.606181 0.0052 MDMin: 18 15:39:08 -3627.606275 0.0047 MDMin: 19 15:39:11 -3627.606375 0.0076 MDMin: 20 15:39:12 -3627.606455 0.0107 MDMin: 21 15:39:13 -3627.606494 0.0048 MDMin: 22 15:39:15 -3627.606536 0.0033 MDMin: 23 15:39:16 -3627.606588 0.0033 MDMin: 24 15:39:19 -3627.606647 0.0046 MDMin: 25 15:39:20 -3627.606697 0.0086 MDMin: 26 15:39:22 -3627.606721 0.0035 MDMin: 27 15:39:23 -3627.606743 0.0022 MDMin: 28 15:39:25 -3627.606772 0.0020 MDMin: 29 15:39:28 -3627.606806 0.0027 MDMin: 30 15:39:31 -3627.606839 0.0044 MDMin: 31 15:39:33 -3627.606859 0.0049 MDMin: 32 15:39:34 -3627.606869 0.0016 MDMin: 33 15:39:37 -3627.606884 0.0015 MDMin: 34 15:39:39 -3627.606905 0.0014 MDMin: 35 15:39:41 -3627.606929 0.0012 MDMin: 36 15:39:42 -3627.606954 0.0017 MDMin: 37 15:39:44 -3627.606971 0.0046 MDMin: 38 15:39:46 -3627.606973 0.0023 MDMin: 39 15:39:47 -3627.606979 0.0012 MDMin: 40 15:39:50 -3627.606985 0.0010 Optimization terminated successfully. Current function value: 3627.606919 Iterations: 15 Function evaluations: 30 Formation Energy: 2.3768620520054355 Migration Energy: 0.5162866425862376 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5173622173840613, 2.3783138765065814] [6, 0.5165951122648949, 2.3773522258466073] [7, 0.5162866425862376, 2.3768620520054355] [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: [0.5173622173840613, 0.5165951122648949] Fitting Results: (array([0.5155414 , 0.22760262]), 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: [0.5165951122648949, 0.5162866425862376] Fitting Results: (array([0.515762 , 0.17995198]), 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: [0.5173622173840613, 0.5165951122648949, 0.5162866425862376] Fitting Results: (array([0.51564029, 0.21377135]), array([1.88761824e-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: [2.3783138765065814, 2.3773522258466073] Fitting Results: (array([2.37603128, 0.28532492]), 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: [2.3773522258466073, 2.3768620520054355] Fitting Results: (array([2.37602837, 0.28595275]), 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: [2.3783138765065814, 2.3773522258466073, 2.3768620520054355] Fitting Results: (array([2.37602997, 0.28550716]), array([3.27689534e-13]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5157620012430095, 0.00012170820446621988] Vacancy Formation Energy: [2.3760283705117886, 1.6035926577728787e-06] 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" 0.5157620012430095 "source-unit" "eV" "source-std-uncert-value" 0.00012170820446621988 } "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" [ "bcc" ] } "host-a" { "source-value" 2.999911956489086 "source-unit" "angstrom" } "host-b" { "source-value" 2.999911956489086 "source-unit" "angstrom" } "host-c" { "source-value" 2.999911956489086 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } } { "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" 2.3760283705117886 "source-unit" "eV" "source-std-uncert-value" 1.6035926577728787e-06 } "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" [ "bcc" ] } "host-a" { "source-value" 2.999911956489086 "source-unit" "angstrom" } "host-b" { "source-value" 2.999911956489086 "source-unit" "angstrom" } "host-c" { "source-value" 2.999911956489086 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" -10.60000019684423 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.999911956489086 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.999911956489086 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.999911956489086 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } ]