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: Al IMD_EAM_Schopf_AlNiCo_B__MO_128037485276_002 fcc [4.07371810079] 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 22:56:49 -780.323066 1.4554 MDMin: 1 22:56:49 -780.478729 1.1779 MDMin: 2 22:56:49 -780.740759 0.5299 MDMin: 3 22:56:49 -780.855128 0.1342 MDMin: 4 22:56:50 -780.884319 0.1194 MDMin: 5 22:56:50 -780.896637 0.0634 MDMin: 6 22:56:50 -780.903365 0.0518 MDMin: 7 22:56:50 -780.907971 0.0410 MDMin: 8 22:56:50 -780.911419 0.0334 MDMin: 9 22:56:51 -780.913942 0.0290 MDMin: 10 22:56:51 -780.915767 0.0250 MDMin: 11 22:56:51 -780.917125 0.0220 MDMin: 12 22:56:51 -780.918210 0.0200 MDMin: 13 22:56:51 -780.919207 0.0176 MDMin: 14 22:56:52 -780.920039 0.0159 MDMin: 15 22:56:52 -780.920685 0.0142 MDMin: 16 22:56:52 -780.921157 0.0132 MDMin: 17 22:56:52 -780.921451 0.0119 MDMin: 18 22:56:52 -780.921741 0.0109 MDMin: 19 22:56:52 -780.922031 0.0102 MDMin: 20 22:56:53 -780.922303 0.0094 MDMin: 21 22:56:53 -780.922473 0.0088 MDMin: 22 22:56:53 -780.922587 0.0079 MDMin: 23 22:56:53 -780.922707 0.0074 MDMin: 24 22:56:53 -780.922848 0.0069 MDMin: 25 22:56:54 -780.922996 0.0063 MDMin: 26 22:56:54 -780.923117 0.0062 MDMin: 27 22:56:54 -780.923181 0.0053 MDMin: 28 22:56:54 -780.923227 0.0051 MDMin: 29 22:56:54 -780.923283 0.0047 MDMin: 30 22:56:54 -780.923352 0.0043 MDMin: 31 22:56:55 -780.923420 0.0039 MDMin: 32 22:56:55 -780.923486 0.0040 MDMin: 33 22:56:55 -780.923511 0.0033 MDMin: 34 22:56:55 -780.923528 0.0032 MDMin: 35 22:56:55 -780.923550 0.0030 MDMin: 36 22:56:55 -780.923577 0.0027 MDMin: 37 22:56:56 -780.923609 0.0025 MDMin: 38 22:56:56 -780.923641 0.0022 MDMin: 39 22:56:56 -780.923672 0.0036 MDMin: 40 22:56:56 -780.923685 0.0060 MDMin: 41 22:56:56 -780.923695 0.0042 MDMin: 42 22:56:57 -780.923706 0.0015 MDMin: 43 22:56:57 -780.923713 0.0015 MDMin: 44 22:56:57 -780.923719 0.0014 MDMin: 45 22:56:57 -780.923728 0.0013 MDMin: 46 22:56:57 -780.923735 0.0015 MDMin: 47 22:56:58 -780.923742 0.0013 MDMin: 48 22:56:58 -780.923744 0.0012 MDMin: 49 22:56:58 -780.923747 0.0010 MDMin: 50 22:56:58 -780.923750 0.0011 MDMin: 51 22:56:58 -780.923754 0.0011 MDMin: 52 22:56:59 -780.923758 0.0014 MDMin: 53 22:56:59 -780.923762 0.0015 MDMin: 54 22:56:59 -780.923764 0.0008 Optimization terminated successfully. Current function value: 780.922012 Iterations: 15 Function evaluations: 30 Formation Energy: 0.831234904702 Migration Energy: 0.341857345629 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:57:07 -1528.680618 1.4559 MDMin: 1 22:57:08 -1528.836381 1.1781 MDMin: 2 22:57:08 -1529.098525 0.5297 MDMin: 3 22:57:08 -1529.212865 0.1341 MDMin: 4 22:57:08 -1529.242022 0.1194 MDMin: 5 22:57:09 -1529.254420 0.0636 MDMin: 6 22:57:09 -1529.261302 0.0518 MDMin: 7 22:57:09 -1529.266112 0.0412 MDMin: 8 22:57:10 -1529.269780 0.0336 MDMin: 9 22:57:10 -1529.272515 0.0294 MDMin: 10 22:57:10 -1529.274517 0.0268 MDMin: 11 22:57:11 -1529.276015 0.0220 MDMin: 12 22:57:11 -1529.277243 0.0203 MDMin: 13 22:57:11 -1529.278358 0.0178 MDMin: 14 22:57:12 -1529.279321 0.0167 MDMin: 15 22:57:12 -1529.280104 0.0162 MDMin: 16 22:57:12 -1529.280641 0.0141 MDMin: 17 22:57:13 -1529.280972 0.0124 MDMin: 18 22:57:13 -1529.281325 0.0112 MDMin: 19 22:57:13 -1529.281703 0.0105 MDMin: 20 22:57:14 -1529.282070 0.0099 MDMin: 21 22:57:14 -1529.282363 0.0107 MDMin: 22 22:57:14 -1529.282526 0.0083 MDMin: 23 22:57:14 -1529.282682 0.0076 MDMin: 24 22:57:15 -1529.282869 0.0070 MDMin: 25 22:57:15 -1529.283067 0.0067 MDMin: 26 22:57:15 -1529.283273 0.0068 MDMin: 27 22:57:16 -1529.283413 0.0072 MDMin: 28 22:57:16 -1529.283488 0.0055 MDMin: 29 22:57:16 -1529.283566 0.0052 MDMin: 30 22:57:17 -1529.283671 0.0049 MDMin: 31 22:57:17 -1529.283781 0.0046 MDMin: 32 22:57:17 -1529.283896 0.0047 MDMin: 33 22:57:18 -1529.283981 0.0064 MDMin: 34 22:57:18 -1529.284011 0.0037 MDMin: 35 22:57:19 -1529.284052 0.0035 MDMin: 36 22:57:19 -1529.284102 0.0033 MDMin: 37 22:57:19 -1529.284163 0.0031 MDMin: 38 22:57:19 -1529.284224 0.0029 MDMin: 39 22:57:20 -1529.284287 0.0032 MDMin: 40 22:57:20 -1529.284322 0.0046 MDMin: 41 22:57:21 -1529.284328 0.0031 MDMin: 42 22:57:21 -1529.284342 0.0021 MDMin: 43 22:57:21 -1529.284359 0.0020 MDMin: 44 22:57:22 -1529.284378 0.0019 MDMin: 45 22:57:22 -1529.284403 0.0018 MDMin: 46 22:57:22 -1529.284425 0.0019 MDMin: 47 22:57:22 -1529.284451 0.0030 MDMin: 48 22:57:23 -1529.284464 0.0037 MDMin: 49 22:57:23 -1529.284470 0.0024 MDMin: 50 22:57:23 -1529.284478 0.0012 MDMin: 51 22:57:24 -1529.284485 0.0013 MDMin: 52 22:57:24 -1529.284493 0.0011 MDMin: 53 22:57:24 -1529.284502 0.0012 MDMin: 54 22:57:25 -1529.284510 0.0015 MDMin: 55 22:57:25 -1529.284518 0.0014 MDMin: 56 22:57:25 -1529.284520 0.0009 Optimization terminated successfully. Current function value: 1529.282778 Iterations: 15 Function evaluations: 30 Formation Energy: 0.830911741685 Migration Energy: 0.339081976068 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:57:37 -2645.082828 1.4562 MDMin: 1 22:57:37 -2645.238668 1.1783 MDMin: 2 22:57:38 -2645.500924 0.5296 MDMin: 3 22:57:38 -2645.615269 0.1341 MDMin: 4 22:57:39 -2645.644425 0.1195 MDMin: 5 22:57:39 -2645.656823 0.0637 MDMin: 6 22:57:40 -2645.663704 0.0518 MDMin: 7 22:57:40 -2645.668543 0.0413 MDMin: 8 22:57:41 -2645.672259 0.0337 MDMin: 9 22:57:42 -2645.675029 0.0294 MDMin: 10 22:57:42 -2645.677070 0.0262 MDMin: 11 22:57:43 -2645.678621 0.0221 MDMin: 12 22:57:43 -2645.679857 0.0203 MDMin: 13 22:57:44 -2645.681010 0.0179 MDMin: 14 22:57:44 -2645.682022 0.0167 MDMin: 15 22:57:45 -2645.682835 0.0154 MDMin: 16 22:57:45 -2645.683429 0.0142 MDMin: 17 22:57:46 -2645.683808 0.0125 MDMin: 18 22:57:46 -2645.684177 0.0113 MDMin: 19 22:57:47 -2645.684590 0.0107 MDMin: 20 22:57:47 -2645.684985 0.0101 MDMin: 21 22:57:48 -2645.685311 0.0117 MDMin: 22 22:57:48 -2645.685503 0.0085 MDMin: 23 22:57:49 -2645.685680 0.0079 MDMin: 24 22:57:49 -2645.685892 0.0073 MDMin: 25 22:57:50 -2645.686118 0.0072 MDMin: 26 22:57:50 -2645.686354 0.0075 MDMin: 27 22:57:51 -2645.686521 0.0072 MDMin: 28 22:57:51 -2645.686619 0.0060 MDMin: 29 22:57:52 -2645.686720 0.0058 MDMin: 30 22:57:52 -2645.686847 0.0055 MDMin: 31 22:57:53 -2645.686991 0.0053 MDMin: 32 22:57:53 -2645.687132 0.0052 MDMin: 33 22:57:54 -2645.687238 0.0061 MDMin: 34 22:57:54 -2645.687285 0.0044 MDMin: 35 22:57:55 -2645.687345 0.0042 MDMin: 36 22:57:55 -2645.687422 0.0040 MDMin: 37 22:57:56 -2645.687508 0.0038 MDMin: 38 22:57:56 -2645.687605 0.0038 MDMin: 39 22:57:57 -2645.687682 0.0049 MDMin: 40 22:57:57 -2645.687714 0.0033 MDMin: 41 22:57:58 -2645.687744 0.0031 MDMin: 42 22:57:58 -2645.687781 0.0029 MDMin: 43 22:57:59 -2645.687826 0.0028 MDMin: 44 22:57:59 -2645.687879 0.0027 MDMin: 45 22:58:00 -2645.687928 0.0026 MDMin: 46 22:58:00 -2645.687965 0.0031 MDMin: 47 22:58:01 -2645.687976 0.0022 MDMin: 48 22:58:01 -2645.687994 0.0021 MDMin: 49 22:58:02 -2645.688018 0.0020 MDMin: 50 22:58:03 -2645.688045 0.0019 MDMin: 51 22:58:03 -2645.688077 0.0019 MDMin: 52 22:58:04 -2645.688103 0.0021 MDMin: 53 22:58:05 -2645.688118 0.0019 MDMin: 54 22:58:05 -2645.688125 0.0015 MDMin: 55 22:58:06 -2645.688135 0.0015 MDMin: 56 22:58:06 -2645.688147 0.0014 MDMin: 57 22:58:07 -2645.688164 0.0013 MDMin: 58 22:58:07 -2645.688180 0.0015 MDMin: 59 22:58:08 -2645.688198 0.0022 MDMin: 60 22:58:08 -2645.688209 0.0025 MDMin: 61 22:58:09 -2645.688214 0.0014 MDMin: 62 22:58:09 -2645.688221 0.0010 MDMin: 63 22:58:10 -2645.688228 0.0010 MDMin: 64 22:58:10 -2645.688236 0.0009 Optimization terminated successfully. Current function value: 2645.686493 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8307817355 Migration Energy: 0.337919797669 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.34185734562890957, 0.831234904701887] [5, 0.3390819760679733, 0.8309117416852132] [6, 0.3379197976692012, 0.8307817354998406] [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: [0.34185734562890957, 0.3390819760679733] Fitting Results: (array([0.33617011, 0.36398289]), 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: [0.3390819760679733, 0.3379197976692012] Fitting Results: (array([0.3363234 , 0.34482216]), 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: [0.34185734562890957, 0.3390819760679733, 0.3379197976692012] Fitting Results: (array([0.33623753, 0.35911036]), array([1.27349217e-09]), 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: [0.831234904701887, 0.8309117416852132] Fitting Results: (array([0.83057269, 0.04238203]), 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: [0.8309117416852132, 0.8307817354998406] Fitting Results: (array([0.83060316, 0.03857326]), 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: [0.831234904701887, 0.8309117416852132, 0.8307817354998406] Fitting Results: (array([0.83058609, 0.04141347]), array([5.03201468e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.3363233987697891, 0.00013564386652949311] Vacancy Formation Energy: [0.8306031555748784, 7.619646268927344e-05] FIRE Uncertainty: 7.42600050216e-05 [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" 0.3363233987697891 "source-unit" "eV" "source-std-uncert-value" 0.00013564386652949311 } "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" 4.07371810079 "source-unit" "angstrom" } "host-b" { "source-value" 4.07371810079 "source-unit" "angstrom" } "host-c" { "source-value" 4.07371810079 "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" [ "Al" ] } } { "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" 0.8306031555748784 "source-unit" "eV" "source-std-uncert-value" 7.619646268927344e-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" 4.07371810079 "source-unit" "angstrom" } "host-b" { "source-value" 4.07371810079 "source-unit" "angstrom" } "host-c" { "source-value" 4.07371810079 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -12.268158491755775 "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" 4.07371810079 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.07371810079 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.07371810079 "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" [ "Al" ] } } ]