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_WuLeeSu_2017_NiCrFe__MO_912636107108_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 16:17:08 -1130.899671 2.6562 MDMin: 1 16:17:08 -1131.355871 1.4756 MDMin: 2 16:17:09 -1131.643951 0.4202 MDMin: 3 16:17:10 -1131.705626 0.2068 MDMin: 4 16:17:11 -1131.737204 0.1437 MDMin: 5 16:17:11 -1131.753823 0.2331 MDMin: 6 16:17:11 -1131.757407 0.1127 MDMin: 7 16:17:12 -1131.760275 0.0832 MDMin: 8 16:17:12 -1131.762839 0.1009 MDMin: 9 16:17:12 -1131.764546 0.0943 MDMin: 10 16:17:12 -1131.765647 0.0711 MDMin: 11 16:17:13 -1131.766709 0.0768 MDMin: 12 16:17:13 -1131.767644 0.0775 MDMin: 13 16:17:13 -1131.768276 0.0654 MDMin: 14 16:17:13 -1131.768740 0.0439 MDMin: 15 16:17:14 -1131.769222 0.0418 MDMin: 16 16:17:14 -1131.769667 0.0558 MDMin: 17 16:17:15 -1131.769968 0.0442 MDMin: 18 16:17:16 -1131.770194 0.0279 MDMin: 19 16:17:16 -1131.770443 0.0315 MDMin: 20 16:17:17 -1131.770676 0.0358 MDMin: 21 16:17:17 -1131.770826 0.0293 MDMin: 22 16:17:18 -1131.770945 0.0146 MDMin: 23 16:17:19 -1131.771087 0.0190 MDMin: 24 16:17:19 -1131.771218 0.0228 MDMin: 25 16:17:20 -1131.771293 0.0162 MDMin: 26 16:17:21 -1131.771353 0.0082 MDMin: 27 16:17:22 -1131.771431 0.0100 MDMin: 28 16:17:22 -1131.771506 0.0140 MDMin: 29 16:17:23 -1131.771544 0.0094 MDMin: 30 16:17:24 -1131.771571 0.0046 MDMin: 31 16:17:24 -1131.771614 0.0055 MDMin: 32 16:17:25 -1131.771660 0.0081 MDMin: 33 16:17:26 -1131.771681 0.0074 MDMin: 34 16:17:27 -1131.771690 0.0033 MDMin: 35 16:17:28 -1131.771714 0.0029 MDMin: 36 16:17:28 -1131.771745 0.0036 MDMin: 37 16:17:29 -1131.771769 0.0102 MDMin: 38 16:17:30 -1131.771772 0.0021 MDMin: 39 16:17:31 -1131.771785 0.0042 MDMin: 40 16:17:32 -1131.771792 0.0034 MDMin: 41 16:17:33 -1131.771794 0.0014 MDMin: 42 16:17:34 -1131.771802 0.0014 MDMin: 43 16:17:34 -1131.771812 0.0022 MDMin: 44 16:17:35 -1131.771819 0.0039 MDMin: 45 16:17:36 -1131.771820 0.0012 MDMin: 46 16:17:36 -1131.771826 0.0017 MDMin: 47 16:17:37 -1131.771829 0.0015 MDMin: 48 16:17:37 -1131.771832 0.0007 Optimization terminated successfully. Current function value: 1131.764950 Iterations: 16 Function evaluations: 32 Formation Energy: 1.5080225293706917 Migration Energy: 1.477027439953872 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:17:39 -2216.699082 2.6568 MDMin: 1 16:17:40 -2217.155470 1.4754 MDMin: 2 16:17:41 -2217.443570 0.4207 MDMin: 3 16:17:43 -2217.505265 0.2069 MDMin: 4 16:17:43 -2217.536733 0.1439 MDMin: 5 16:17:44 -2217.553015 0.2335 MDMin: 6 16:17:45 -2217.556486 0.1083 MDMin: 7 16:17:46 -2217.559462 0.0845 MDMin: 8 16:17:46 -2217.562064 0.1017 MDMin: 9 16:17:47 -2217.563848 0.0926 MDMin: 10 16:17:47 -2217.565116 0.0726 MDMin: 11 16:17:48 -2217.566352 0.0819 MDMin: 12 16:17:49 -2217.567474 0.0820 MDMin: 13 16:17:50 -2217.568294 0.0705 MDMin: 14 16:17:51 -2217.568925 0.0528 MDMin: 15 16:17:52 -2217.569574 0.0457 MDMin: 16 16:17:54 -2217.570212 0.0616 MDMin: 17 16:17:54 -2217.570701 0.0549 MDMin: 18 16:17:55 -2217.571079 0.0389 MDMin: 19 16:17:56 -2217.571478 0.0400 MDMin: 20 16:17:57 -2217.571878 0.0446 MDMin: 21 16:17:58 -2217.572187 0.0444 MDMin: 22 16:17:59 -2217.572429 0.0261 MDMin: 23 16:17:59 -2217.572696 0.0293 MDMin: 24 16:18:00 -2217.572965 0.0323 MDMin: 25 16:18:01 -2217.573164 0.0309 MDMin: 26 16:18:02 -2217.573315 0.0157 MDMin: 27 16:18:03 -2217.573490 0.0186 MDMin: 28 16:18:04 -2217.573671 0.0216 MDMin: 29 16:18:05 -2217.573798 0.0208 MDMin: 30 16:18:06 -2217.573889 0.0096 MDMin: 31 16:18:07 -2217.574003 0.0112 MDMin: 32 16:18:07 -2217.574127 0.0144 MDMin: 33 16:18:08 -2217.574209 0.0146 MDMin: 34 16:18:09 -2217.574261 0.0065 MDMin: 35 16:18:09 -2217.574336 0.0072 MDMin: 36 16:18:10 -2217.574424 0.0093 MDMin: 37 16:18:11 -2217.574480 0.0113 MDMin: 38 16:18:12 -2217.574507 0.0047 MDMin: 39 16:18:13 -2217.574558 0.0045 MDMin: 40 16:18:13 -2217.574627 0.0050 MDMin: 41 16:18:14 -2217.574679 0.0107 MDMin: 42 16:18:15 -2217.574692 0.0032 MDMin: 43 16:18:16 -2217.574724 0.0029 MDMin: 44 16:18:17 -2217.574769 0.0031 MDMin: 45 16:18:18 -2217.574816 0.0082 MDMin: 46 16:18:18 -2217.574829 0.0076 MDMin: 47 16:18:19 -2217.574833 0.0025 MDMin: 48 16:18:20 -2217.574848 0.0032 MDMin: 49 16:18:20 -2217.574860 0.0044 MDMin: 50 16:18:21 -2217.574867 0.0017 MDMin: 51 16:18:22 -2217.574876 0.0018 MDMin: 52 16:18:23 -2217.574887 0.0023 MDMin: 53 16:18:24 -2217.574896 0.0032 MDMin: 54 16:18:24 -2217.574900 0.0013 MDMin: 55 16:18:25 -2217.574907 0.0013 MDMin: 56 16:18:25 -2217.574917 0.0016 MDMin: 57 16:18:26 -2217.574925 0.0025 MDMin: 58 16:18:27 -2217.574927 0.0010 MDMin: 59 16:18:28 -2217.574933 0.0010 Optimization terminated successfully. Current function value: 2217.568022 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5079012224082362 Migration Energy: 1.474076347949449 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:18:31 -3836.499141 2.6567 MDMin: 1 16:18:32 -3836.955504 1.4753 MDMin: 2 16:18:32 -3837.243568 0.4208 MDMin: 3 16:18:34 -3837.305243 0.2070 MDMin: 4 16:18:35 -3837.336688 0.1439 MDMin: 5 16:18:36 -3837.352941 0.2335 MDMin: 6 16:18:36 -3837.356396 0.1077 MDMin: 7 16:18:38 -3837.359356 0.0847 MDMin: 8 16:18:39 -3837.361900 0.1013 MDMin: 9 16:18:41 -3837.363628 0.0908 MDMin: 10 16:18:43 -3837.364872 0.0716 MDMin: 11 16:18:45 -3837.366087 0.0811 MDMin: 12 16:18:46 -3837.367190 0.0810 MDMin: 13 16:18:47 -3837.368002 0.0696 MDMin: 14 16:18:48 -3837.368636 0.0528 MDMin: 15 16:18:49 -3837.369294 0.0455 MDMin: 16 16:18:50 -3837.369946 0.0610 MDMin: 17 16:18:50 -3837.370461 0.0552 MDMin: 18 16:18:52 -3837.370868 0.0406 MDMin: 19 16:18:52 -3837.371297 0.0413 MDMin: 20 16:18:53 -3837.371733 0.0458 MDMin: 21 16:18:54 -3837.372086 0.0469 MDMin: 22 16:18:56 -3837.372372 0.0297 MDMin: 23 16:18:56 -3837.372682 0.0324 MDMin: 24 16:18:57 -3837.373002 0.0351 MDMin: 25 16:18:58 -3837.373256 0.0355 MDMin: 26 16:18:58 -3837.373456 0.0204 MDMin: 27 16:18:59 -3837.373678 0.0226 MDMin: 28 16:19:00 -3837.373913 0.0252 MDMin: 29 16:19:01 -3837.374096 0.0263 MDMin: 30 16:19:02 -3837.374234 0.0138 MDMin: 31 16:19:03 -3837.374393 0.0155 MDMin: 32 16:19:03 -3837.374567 0.0180 MDMin: 33 16:19:04 -3837.374701 0.0198 MDMin: 34 16:19:05 -3837.374796 0.0092 MDMin: 35 16:19:07 -3837.374909 0.0105 MDMin: 36 16:19:08 -3837.375039 0.0129 MDMin: 37 16:19:09 -3837.375138 0.0151 MDMin: 38 16:19:10 -3837.375203 0.0066 MDMin: 39 16:19:11 -3837.375284 0.0071 MDMin: 40 16:19:12 -3837.375382 0.0091 MDMin: 41 16:19:13 -3837.375457 0.0118 MDMin: 42 16:19:13 -3837.375501 0.0052 MDMin: 43 16:19:14 -3837.375560 0.0053 MDMin: 44 16:19:15 -3837.375634 0.0066 MDMin: 45 16:19:16 -3837.375692 0.0093 MDMin: 46 16:19:17 -3837.375722 0.0041 MDMin: 47 16:19:18 -3837.375764 0.0040 MDMin: 48 16:19:19 -3837.375821 0.0049 MDMin: 49 16:19:20 -3837.375866 0.0074 MDMin: 50 16:19:21 -3837.375886 0.0032 MDMin: 51 16:19:21 -3837.375916 0.0031 MDMin: 52 16:19:22 -3837.375959 0.0036 MDMin: 53 16:19:23 -3837.375994 0.0058 MDMin: 54 16:19:24 -3837.376008 0.0026 MDMin: 55 16:19:25 -3837.376029 0.0024 MDMin: 56 16:19:26 -3837.376059 0.0027 MDMin: 57 16:19:28 -3837.376086 0.0043 MDMin: 58 16:19:29 -3837.376097 0.0020 MDMin: 59 16:19:30 -3837.376111 0.0020 MDMin: 60 16:19:31 -3837.376131 0.0020 MDMin: 61 16:19:32 -3837.376151 0.0030 MDMin: 62 16:19:34 -3837.376161 0.0019 MDMin: 63 16:19:35 -3837.376169 0.0016 MDMin: 64 16:19:35 -3837.376183 0.0014 MDMin: 65 16:19:37 -3837.376199 0.0020 MDMin: 66 16:19:38 -3837.376209 0.0023 MDMin: 67 16:19:39 -3837.376214 0.0013 MDMin: 68 16:19:41 -3837.376224 0.0012 MDMin: 69 16:19:42 -3837.376239 0.0012 MDMin: 70 16:19:44 -3837.376259 0.0012 MDMin: 71 16:19:46 -3837.376271 0.0032 MDMin: 72 16:19:47 -3837.376273 0.0010 MDMin: 73 16:19:48 -3837.376281 0.0018 MDMin: 74 16:19:49 -3837.376283 0.0008 Optimization terminated successfully. Current function value: 3837.369345 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5078673132056792 Migration Energy: 1.472788146916173 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.477027439953872, 1.5080225293706917] [5, 1.474076347949449, 1.5079012224082362] [6, 1.472788146916173, 1.5078673132056792] [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: [1.477027439953872, 1.474076347949449] Fitting Results: (array([1.47098012, 0.38702846]), 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: [1.474076347949449, 1.472788146916173] Fitting Results: (array([1.47101864, 0.38221349]), 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: [1.477027439953872, 1.474076347949449, 1.472788146916173] Fitting Results: (array([1.47099706, 0.38580402]), array([8.04189913e-11]), 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: [1.5080225293706917, 1.5079012224082362] Fitting Results: (array([1.50777395, 0.01590911]), 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: [1.5079012224082362, 1.5078673132056792] Fitting Results: (array([1.50782073, 0.01006097]), 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: [1.5080225293706917, 1.5079012224082362, 1.5078673132056792] Fitting Results: (array([1.50779453, 0.01442194]), array([1.1863349e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.4710186400023324, 2.157832825822048e-05] Vacancy Formation Energy: [1.5078207346307386, 2.620849832379868e-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" 1.4710186400023324 "source-unit" "eV" "source-std-uncert-value" 2.157832825822048e-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" 1.5078207346307386 "source-unit" "eV" "source-std-uncert-value" 2.620849832379868e-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" -17.80000000014735 "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" ] } } ]