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 EAM_Dynamo_PurjaPun_Mishin_NiAl__MO_751354403791_004 fcc [3.52000004053] 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 10:04:09 -1131.398583 1.5770 MDMin: 1 10:04:09 -1131.587666 1.1728 MDMin: 2 10:04:09 -1131.846301 0.3167 MDMin: 3 10:04:09 -1131.937039 0.1469 MDMin: 4 10:04:09 -1131.952656 0.1679 MDMin: 5 10:04:09 -1131.965709 0.0762 MDMin: 6 10:04:10 -1131.972740 0.0589 MDMin: 7 10:04:10 -1131.979272 0.0662 MDMin: 8 10:04:10 -1131.982815 0.0873 MDMin: 9 10:04:10 -1131.984583 0.0371 MDMin: 10 10:04:10 -1131.986456 0.0536 MDMin: 11 10:04:10 -1131.987973 0.1010 MDMin: 12 10:04:10 -1131.988683 0.0601 MDMin: 13 10:04:10 -1131.989208 0.0317 MDMin: 14 10:04:11 -1131.989906 0.0406 MDMin: 15 10:04:11 -1131.990629 0.0434 MDMin: 16 10:04:11 -1131.991063 0.0416 MDMin: 17 10:04:11 -1131.991377 0.0220 MDMin: 18 10:04:11 -1131.991815 0.0208 MDMin: 19 10:04:11 -1131.992302 0.0405 MDMin: 20 10:04:12 -1131.992585 0.0306 MDMin: 21 10:04:12 -1131.992756 0.0136 MDMin: 22 10:04:12 -1131.993037 0.0135 MDMin: 23 10:04:12 -1131.993395 0.0259 MDMin: 24 10:04:12 -1131.993618 0.0320 MDMin: 25 10:04:12 -1131.993697 0.0106 MDMin: 26 10:04:12 -1131.993881 0.0095 MDMin: 27 10:04:12 -1131.994138 0.0100 MDMin: 28 10:04:13 -1131.994367 0.0344 MDMin: 29 10:04:13 -1131.994419 0.0087 MDMin: 30 10:04:13 -1131.994464 0.0067 MDMin: 31 10:04:13 -1131.994545 0.0064 MDMin: 32 10:04:13 -1131.994657 0.0077 MDMin: 33 10:04:13 -1131.994751 0.0198 MDMin: 34 10:04:13 -1131.994773 0.0047 MDMin: 35 10:04:13 -1131.994812 0.0043 MDMin: 36 10:04:14 -1131.994871 0.0044 MDMin: 37 10:04:14 -1131.994924 0.0087 MDMin: 38 10:04:14 -1131.994954 0.0088 MDMin: 39 10:04:14 -1131.994960 0.0036 MDMin: 40 10:04:14 -1131.994981 0.0057 MDMin: 41 10:04:14 -1131.994992 0.0036 MDMin: 42 10:04:15 -1131.995002 0.0025 MDMin: 43 10:04:15 -1131.995015 0.0032 MDMin: 44 10:04:15 -1131.995028 0.0045 MDMin: 45 10:04:15 -1131.995035 0.0028 MDMin: 46 10:04:15 -1131.995042 0.0021 MDMin: 47 10:04:15 -1131.995050 0.0018 MDMin: 48 10:04:15 -1131.995060 0.0035 MDMin: 49 10:04:15 -1131.995066 0.0031 MDMin: 50 10:04:15 -1131.995069 0.0016 MDMin: 51 10:04:16 -1131.995075 0.0016 MDMin: 52 10:04:16 -1131.995082 0.0023 MDMin: 53 10:04:16 -1131.995087 0.0027 MDMin: 54 10:04:16 -1131.995089 0.0012 MDMin: 55 10:04:16 -1131.995093 0.0012 MDMin: 56 10:04:16 -1131.995100 0.0014 MDMin: 57 10:04:16 -1131.995107 0.0036 MDMin: 58 10:04:17 -1131.995108 0.0009 Optimization terminated successfully. Current function value: 1131.988030 Iterations: 15 Function evaluations: 30 Formation Energy: 1.57174793251 Migration Energy: 1.19021886778 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 10:04:20 -2217.198172 1.5775 MDMin: 1 10:04:20 -2217.387370 1.1730 MDMin: 2 10:04:20 -2217.646074 0.3166 MDMin: 3 10:04:20 -2217.736795 0.1470 MDMin: 4 10:04:21 -2217.752499 0.1679 MDMin: 5 10:04:21 -2217.765614 0.0761 MDMin: 6 10:04:21 -2217.772585 0.0590 MDMin: 7 10:04:21 -2217.778929 0.0670 MDMin: 8 10:04:21 -2217.782228 0.0867 MDMin: 9 10:04:22 -2217.783760 0.0366 MDMin: 10 10:04:22 -2217.785599 0.0457 MDMin: 11 10:04:22 -2217.787113 0.0922 MDMin: 12 10:04:22 -2217.787915 0.0657 MDMin: 13 10:04:23 -2217.788458 0.0335 MDMin: 14 10:04:23 -2217.789156 0.0415 MDMin: 15 10:04:23 -2217.789911 0.0411 MDMin: 16 10:04:23 -2217.790421 0.0454 MDMin: 17 10:04:23 -2217.790791 0.0267 MDMin: 18 10:04:24 -2217.791273 0.0236 MDMin: 19 10:04:24 -2217.791828 0.0438 MDMin: 20 10:04:24 -2217.792203 0.0364 MDMin: 21 10:04:24 -2217.792445 0.0174 MDMin: 22 10:04:25 -2217.792786 0.0158 MDMin: 23 10:04:25 -2217.793211 0.0288 MDMin: 24 10:04:25 -2217.793505 0.0297 MDMin: 25 10:04:25 -2217.793657 0.0109 MDMin: 26 10:04:26 -2217.793901 0.0114 MDMin: 27 10:04:26 -2217.794234 0.0167 MDMin: 28 10:04:26 -2217.794487 0.0254 MDMin: 29 10:04:26 -2217.794581 0.0088 MDMin: 30 10:04:27 -2217.794750 0.0087 MDMin: 31 10:04:27 -2217.794997 0.0091 MDMin: 32 10:04:27 -2217.795224 0.0200 MDMin: 33 10:04:27 -2217.795295 0.0069 MDMin: 34 10:04:28 -2217.795368 0.0070 MDMin: 35 10:04:28 -2217.795493 0.0061 MDMin: 36 10:04:28 -2217.795635 0.0099 MDMin: 37 10:04:28 -2217.795716 0.0120 MDMin: 38 10:04:28 -2217.795747 0.0054 MDMin: 39 10:04:29 -2217.795826 0.0053 MDMin: 40 10:04:29 -2217.795934 0.0051 MDMin: 41 10:04:29 -2217.796036 0.0116 MDMin: 42 10:04:29 -2217.796061 0.0042 MDMin: 43 10:04:30 -2217.796097 0.0043 MDMin: 44 10:04:30 -2217.796154 0.0039 MDMin: 45 10:04:30 -2217.796208 0.0073 MDMin: 46 10:04:30 -2217.796234 0.0053 MDMin: 47 10:04:31 -2217.796250 0.0034 MDMin: 48 10:04:31 -2217.796283 0.0032 MDMin: 49 10:04:31 -2217.796329 0.0032 MDMin: 50 10:04:32 -2217.796375 0.0064 MDMin: 51 10:04:32 -2217.796392 0.0045 MDMin: 52 10:04:32 -2217.796398 0.0027 MDMin: 53 10:04:32 -2217.796417 0.0024 MDMin: 54 10:04:33 -2217.796440 0.0036 MDMin: 55 10:04:33 -2217.796454 0.0039 MDMin: 56 10:04:33 -2217.796461 0.0022 MDMin: 57 10:04:33 -2217.796475 0.0020 MDMin: 58 10:04:34 -2217.796494 0.0022 MDMin: 59 10:04:34 -2217.796510 0.0042 MDMin: 60 10:04:34 -2217.796515 0.0018 MDMin: 61 10:04:34 -2217.796524 0.0017 MDMin: 62 10:04:35 -2217.796536 0.0016 MDMin: 63 10:04:35 -2217.796547 0.0029 MDMin: 64 10:04:35 -2217.796552 0.0015 MDMin: 65 10:04:35 -2217.796556 0.0014 MDMin: 66 10:04:35 -2217.796563 0.0013 MDMin: 67 10:04:36 -2217.796572 0.0015 MDMin: 68 10:04:36 -2217.796579 0.0026 MDMin: 69 10:04:36 -2217.796581 0.0011 MDMin: 70 10:04:36 -2217.796586 0.0011 MDMin: 71 10:04:36 -2217.796594 0.0011 MDMin: 72 10:04:37 -2217.796601 0.0021 MDMin: 73 10:04:37 -2217.796603 0.0010 Optimization terminated successfully. Current function value: 2217.789501 Iterations: 15 Function evaluations: 30 Formation Energy: 1.57154702979 Migration Energy: 1.18894519048 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:04:42 -3836.998180 1.5773 MDMin: 1 10:04:42 -3837.187346 1.1729 MDMin: 2 10:04:42 -3837.446057 0.3167 MDMin: 3 10:04:43 -3837.536725 0.1471 MDMin: 4 10:04:43 -3837.552427 0.1677 MDMin: 5 10:04:44 -3837.565552 0.0762 MDMin: 6 10:04:44 -3837.572608 0.0591 MDMin: 7 10:04:44 -3837.578829 0.0668 MDMin: 8 10:04:45 -3837.582176 0.0920 MDMin: 9 10:04:45 -3837.583683 0.0368 MDMin: 10 10:04:46 -3837.585467 0.0453 MDMin: 11 10:04:46 -3837.586912 0.0879 MDMin: 12 10:04:46 -3837.587681 0.0625 MDMin: 13 10:04:47 -3837.588218 0.0336 MDMin: 14 10:04:47 -3837.588890 0.0409 MDMin: 15 10:04:48 -3837.589593 0.0400 MDMin: 16 10:04:48 -3837.590068 0.0438 MDMin: 17 10:04:48 -3837.590437 0.0276 MDMin: 18 10:04:49 -3837.590910 0.0239 MDMin: 19 10:04:49 -3837.591433 0.0426 MDMin: 20 10:04:50 -3837.591799 0.0343 MDMin: 21 10:04:50 -3837.592043 0.0196 MDMin: 22 10:04:50 -3837.592387 0.0173 MDMin: 23 10:04:51 -3837.592794 0.0296 MDMin: 24 10:04:51 -3837.593076 0.0286 MDMin: 25 10:04:51 -3837.593249 0.0118 MDMin: 26 10:04:52 -3837.593502 0.0116 MDMin: 27 10:04:52 -3837.593826 0.0184 MDMin: 28 10:04:53 -3837.594073 0.0239 MDMin: 29 10:04:53 -3837.594187 0.0086 MDMin: 30 10:04:54 -3837.594373 0.0092 MDMin: 31 10:04:54 -3837.594627 0.0125 MDMin: 32 10:04:54 -3837.594836 0.0184 MDMin: 33 10:04:54 -3837.594922 0.0071 MDMin: 34 10:04:55 -3837.595051 0.0075 MDMin: 35 10:04:55 -3837.595235 0.0086 MDMin: 36 10:04:55 -3837.595396 0.0140 MDMin: 37 10:04:56 -3837.595470 0.0061 MDMin: 38 10:04:56 -3837.595552 0.0062 MDMin: 39 10:04:56 -3837.595676 0.0058 MDMin: 40 10:04:57 -3837.595808 0.0097 MDMin: 41 10:04:57 -3837.595880 0.0078 MDMin: 42 10:04:57 -3837.595928 0.0051 MDMin: 43 10:04:58 -3837.596013 0.0046 MDMin: 44 10:04:58 -3837.596123 0.0058 MDMin: 45 10:04:58 -3837.596216 0.0123 MDMin: 46 10:04:59 -3837.596248 0.0043 MDMin: 47 10:04:59 -3837.596309 0.0039 MDMin: 48 10:04:59 -3837.596399 0.0042 MDMin: 49 10:05:00 -3837.596491 0.0091 MDMin: 50 10:05:00 -3837.596524 0.0051 MDMin: 51 10:05:00 -3837.596542 0.0034 MDMin: 52 10:05:01 -3837.596587 0.0031 MDMin: 53 10:05:01 -3837.596652 0.0034 MDMin: 54 10:05:01 -3837.596719 0.0066 MDMin: 55 10:05:02 -3837.596745 0.0049 MDMin: 56 10:05:02 -3837.596755 0.0029 MDMin: 57 10:05:02 -3837.596785 0.0025 MDMin: 58 10:05:03 -3837.596823 0.0039 MDMin: 59 10:05:03 -3837.596849 0.0044 MDMin: 60 10:05:03 -3837.596861 0.0025 MDMin: 61 10:05:04 -3837.596884 0.0022 MDMin: 62 10:05:04 -3837.596917 0.0025 MDMin: 63 10:05:04 -3837.596947 0.0050 MDMin: 64 10:05:05 -3837.596957 0.0022 MDMin: 65 10:05:05 -3837.596969 0.0020 MDMin: 66 10:05:05 -3837.596989 0.0020 MDMin: 67 10:05:06 -3837.597012 0.0030 MDMin: 68 10:05:06 -3837.597024 0.0028 MDMin: 69 10:05:06 -3837.597030 0.0017 MDMin: 70 10:05:07 -3837.597044 0.0017 MDMin: 71 10:05:07 -3837.597064 0.0016 MDMin: 72 10:05:07 -3837.597089 0.0020 MDMin: 73 10:05:08 -3837.597103 0.0044 MDMin: 74 10:05:08 -3837.597106 0.0015 MDMin: 75 10:05:08 -3837.597116 0.0023 MDMin: 76 10:05:09 -3837.597120 0.0013 MDMin: 77 10:05:09 -3837.597127 0.0013 MDMin: 78 10:05:09 -3837.597137 0.0013 MDMin: 79 10:05:10 -3837.597146 0.0023 MDMin: 80 10:05:10 -3837.597150 0.0011 MDMin: 81 10:05:10 -3837.597155 0.0012 MDMin: 82 10:05:11 -3837.597162 0.0010 MDMin: 83 10:05:11 -3837.597170 0.0017 MDMin: 84 10:05:11 -3837.597174 0.0013 MDMin: 85 10:05:12 -3837.597177 0.0010 MDMin: 86 10:05:12 -3837.597182 0.0009 Optimization terminated successfully. Current function value: 3837.590062 Iterations: 15 Function evaluations: 30 Formation Energy: 1.57146200072 Migration Energy: 1.18846343327 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.1902188677802314, 1.5717479325119257] [5, 1.1889451904812631, 1.57154702978778] [6, 1.1884634332650421, 1.5714620007197482] [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: [1.1902188677802314, 1.1889451904812631] Fitting Results: (array([1.18760887, 0.16703965]), 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: [1.1889451904812631, 1.1884634332650421] Fitting Results: (array([1.18780168, 0.14293895]), 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: [1.1902188677802314, 1.1889451904812631, 1.1884634332650421] Fitting Results: (array([1.18769367, 0.16091089]), array([2.01479629e-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: [1.5717479325119257, 1.57154702978778] Fitting Results: (array([1.57133625, 0.0263479 ]), 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: [1.57154702978778, 1.5714620007197482] Fitting Results: (array([1.5713452, 0.0252284]), 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: [1.5717479325119257, 1.57154702978778, 1.5714620007197482] Fitting Results: (array([1.57134019, 0.02606321]), array([4.34725631e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.1878016788471566, 0.00010901229221952251] Vacancy Formation Energy: [1.5713452025493748, 1.1585747511580258e-05] FIRE Uncertainty: 1.04431328509e-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" 1.1878016788471566 "source-unit" "eV" "source-std-uncert-value" 0.00010901229221952251 } "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" 3.52000004053 "source-unit" "angstrom" } "host-b" { "source-value" 3.52000004053 "source-unit" "angstrom" } "host-c" { "source-value" 3.52000004053 "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" 1.5713452025493748 "source-unit" "eV" "source-std-uncert-value" 1.1585747511580258e-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" 3.52000004053 "source-unit" "angstrom" } "host-b" { "source-value" 3.52000004053 "source-unit" "angstrom" } "host-c" { "source-value" 3.52000004053 "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" -17.799999942950762 "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" 3.52000004053 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52000004053 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52000004053 "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" ] } } ]