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: Fe MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 bcc [2.863645806908607] 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 17:02:29 -1065.892608 0.8510 MDMin: 1 17:02:30 -1065.990362 0.6183 MDMin: 2 17:02:31 -1066.138059 0.2691 MDMin: 3 17:02:32 -1066.209805 0.1206 MDMin: 4 17:02:33 -1066.225887 0.0898 MDMin: 5 17:02:34 -1066.228845 0.0644 MDMin: 6 17:02:36 -1066.231556 0.0326 MDMin: 7 17:02:37 -1066.232440 0.0267 MDMin: 8 17:02:39 -1066.233067 0.0172 MDMin: 9 17:02:40 -1066.233307 0.0193 MDMin: 10 17:02:41 -1066.233387 0.0132 MDMin: 11 17:02:42 -1066.233483 0.0101 MDMin: 12 17:02:43 -1066.233544 0.0086 MDMin: 13 17:02:45 -1066.233598 0.0065 MDMin: 14 17:02:46 -1066.233629 0.0079 MDMin: 15 17:02:47 -1066.233639 0.0047 MDMin: 16 17:02:48 -1066.233650 0.0040 MDMin: 17 17:02:50 -1066.233662 0.0032 MDMin: 18 17:02:51 -1066.233667 0.0056 MDMin: 19 17:02:53 -1066.233669 0.0024 MDMin: 20 17:02:55 -1066.233672 0.0020 MDMin: 21 17:02:56 -1066.233674 0.0015 MDMin: 22 17:02:58 -1066.233676 0.0020 MDMin: 23 17:02:59 -1066.233676 0.0018 MDMin: 24 17:03:01 -1066.233676 0.0009 Optimization terminated successfully. Current function value: 1066.233062 Iterations: 16 Function evaluations: 32 Formation Energy: 1.7000549063548078 Migration Energy: 0.32909443311132236 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:03:05 -1846.713443 0.8537 MDMin: 1 17:03:07 -1846.811681 0.6198 MDMin: 2 17:03:09 -1846.959873 0.2689 MDMin: 3 17:03:11 -1847.031616 0.1201 MDMin: 4 17:03:12 -1847.047474 0.0892 MDMin: 5 17:03:13 -1847.050561 0.0638 MDMin: 6 17:03:16 -1847.053376 0.0328 MDMin: 7 17:03:17 -1847.054432 0.0269 MDMin: 8 17:03:19 -1847.055225 0.0176 MDMin: 9 17:03:21 -1847.055550 0.0227 MDMin: 10 17:03:24 -1847.055678 0.0133 MDMin: 11 17:03:26 -1847.055807 0.0098 MDMin: 12 17:03:28 -1847.055888 0.0087 MDMin: 13 17:03:29 -1847.055962 0.0066 MDMin: 14 17:03:31 -1847.056011 0.0080 MDMin: 15 17:03:33 -1847.056033 0.0047 MDMin: 16 17:03:34 -1847.056047 0.0042 MDMin: 17 17:03:36 -1847.056065 0.0035 MDMin: 18 17:03:37 -1847.056079 0.0049 MDMin: 19 17:03:39 -1847.056087 0.0046 MDMin: 20 17:03:41 -1847.056091 0.0022 MDMin: 21 17:03:44 -1847.056096 0.0023 MDMin: 22 17:03:46 -1847.056100 0.0018 MDMin: 23 17:03:47 -1847.056105 0.0021 MDMin: 24 17:03:49 -1847.056107 0.0023 MDMin: 25 17:03:50 -1847.056107 0.0014 MDMin: 26 17:03:53 -1847.056107 0.0008 Optimization terminated successfully. Current function value: 1847.055565 Iterations: 16 Function evaluations: 32 Formation Energy: 1.6977825613951154 Migration Energy: 0.32702624110038414 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:03:58 -2936.427481 0.8551 MDMin: 1 17:03:59 -2936.525990 0.6206 MDMin: 2 17:04:00 -2936.674441 0.2690 MDMin: 3 17:04:02 -2936.746205 0.1202 MDMin: 4 17:04:05 -2936.761987 0.0897 MDMin: 5 17:04:07 -2936.765126 0.0637 MDMin: 6 17:04:10 -2936.767945 0.0329 MDMin: 7 17:04:12 -2936.769006 0.0270 MDMin: 8 17:04:14 -2936.769840 0.0178 MDMin: 9 17:04:15 -2936.770222 0.0232 MDMin: 10 17:04:16 -2936.770388 0.0126 MDMin: 11 17:04:18 -2936.770536 0.0094 MDMin: 12 17:04:20 -2936.770645 0.0082 MDMin: 13 17:04:21 -2936.770724 0.0083 MDMin: 14 17:04:23 -2936.770770 0.0059 MDMin: 15 17:04:24 -2936.770801 0.0045 MDMin: 16 17:04:25 -2936.770827 0.0043 MDMin: 17 17:04:26 -2936.770851 0.0047 MDMin: 18 17:04:27 -2936.770867 0.0041 MDMin: 19 17:04:29 -2936.770876 0.0025 MDMin: 20 17:04:30 -2936.770886 0.0024 MDMin: 21 17:04:32 -2936.770895 0.0027 MDMin: 22 17:04:33 -2936.770902 0.0037 MDMin: 23 17:04:34 -2936.770906 0.0021 MDMin: 24 17:04:36 -2936.770910 0.0014 MDMin: 25 17:04:38 -2936.770914 0.0018 MDMin: 26 17:04:39 -2936.770917 0.0025 MDMin: 27 17:04:41 -2936.770919 0.0023 MDMin: 28 17:04:42 -2936.770920 0.0009 Optimization terminated successfully. Current function value: 2936.770396 Iterations: 16 Function evaluations: 32 Formation Energy: 1.6968906649403834 Migration Energy: 0.3263466078451529 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.32909443311132236, 1.7000549063548078] [6, 0.32702624110038414, 1.6977825613951154] [7, 0.3263466078451529, 1.6968906649403834] [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: [0.32909443311132236, 0.32702624110038414] Fitting Results: (array([0.32418532, 0.61363939]), 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: [0.32702624110038414, 0.3263466078451529] Fitting Results: (array([0.3251907 , 0.39647771]), 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: [0.32909443311132236, 0.32702624110038414, 0.3263466078451529] Fitting Results: (array([0.32463603, 0.55060517]), array([3.92051515e-08]), 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: [1.7000549063548078, 1.6977825613951154] Fitting Results: (array([1.69466121, 0.67421224]), 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: [1.6977825613951154, 1.6968906649403834] Fitting Results: (array([1.69537374, 0.52030571]), 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: [1.7000549063548078, 1.6977825613951154, 1.6968906649403834] Fitting Results: (array([1.69498063, 0.62953872]), array([1.96920472e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.32519069616696433, 0.0005546695713265493] Vacancy Formation Energy: [1.6953737386866659, 0.00039310467359832124] 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" 0.32519069616696433 "source-unit" "eV" "source-std-uncert-value" 0.0005546695713265493 } "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" 2.863645806908607 "source-unit" "angstrom" } "host-b" { "source-value" 2.863645806908607 "source-unit" "angstrom" } "host-c" { "source-value" 2.863645806908607 "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" [ "Fe" ] } } { "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" 1.6953737386866659 "source-unit" "eV" "source-std-uncert-value" 0.00039310467359832124 } "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" 2.863645806908607 "source-unit" "angstrom" } "host-b" { "source-value" 2.863645806908607 "source-unit" "angstrom" } "host-c" { "source-value" 2.863645806908607 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.580419367126497 "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" 2.863645806908607 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863645806908607 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863645806908607 "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" [ "Fe" ] } } ]