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_AcklandTichyVitek_1987_Ni__MO_977363131043_005 fcc [3.52422046661377] 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 16:02:54 -1134.307676 1.5793 MDMin: 1 16:02:54 -1134.496628 1.1322 MDMin: 2 16:02:54 -1134.725467 0.2239 MDMin: 3 16:02:55 -1134.775910 0.1646 MDMin: 4 16:02:56 -1134.787300 0.0672 MDMin: 5 16:02:57 -1134.794484 0.0500 MDMin: 6 16:02:59 -1134.799220 0.0596 MDMin: 7 16:03:00 -1134.801816 0.0434 MDMin: 8 16:03:01 -1134.803319 0.0275 MDMin: 9 16:03:01 -1134.804628 0.0398 MDMin: 10 16:03:02 -1134.805779 0.0544 MDMin: 11 16:03:02 -1134.806217 0.0439 MDMin: 12 16:03:02 -1134.806475 0.0159 MDMin: 13 16:03:03 -1134.806953 0.0147 MDMin: 14 16:03:04 -1134.807541 0.0186 MDMin: 15 16:03:05 -1134.807948 0.0408 MDMin: 16 16:03:05 -1134.808029 0.0116 MDMin: 17 16:03:06 -1134.808239 0.0127 MDMin: 18 16:03:06 -1134.808440 0.0231 MDMin: 19 16:03:07 -1134.808526 0.0139 MDMin: 20 16:03:08 -1134.808572 0.0062 MDMin: 21 16:03:08 -1134.808659 0.0056 MDMin: 22 16:03:09 -1134.808768 0.0066 MDMin: 23 16:03:09 -1134.808843 0.0180 MDMin: 24 16:03:10 -1134.808855 0.0045 MDMin: 25 16:03:10 -1134.808893 0.0069 MDMin: 26 16:03:11 -1134.808913 0.0071 MDMin: 27 16:03:12 -1134.808922 0.0030 MDMin: 28 16:03:13 -1134.808941 0.0027 MDMin: 29 16:03:14 -1134.808967 0.0023 MDMin: 30 16:03:15 -1134.808992 0.0047 MDMin: 31 16:03:15 -1134.809000 0.0072 MDMin: 32 16:03:16 -1134.809002 0.0031 MDMin: 33 16:03:16 -1134.809007 0.0034 MDMin: 34 16:03:17 -1134.809009 0.0014 MDMin: 35 16:03:18 -1134.809014 0.0013 MDMin: 36 16:03:18 -1134.809019 0.0012 MDMin: 37 16:03:19 -1134.809024 0.0035 MDMin: 38 16:03:20 -1134.809025 0.0009 Optimization terminated successfully. Current function value: 1134.808873 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4218665783396318 Migration Energy: 0.8136064544237342 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:03:23 -2222.302977 1.5801 MDMin: 1 16:03:24 -2222.492077 1.1325 MDMin: 2 16:03:25 -2222.720927 0.2238 MDMin: 3 16:03:26 -2222.771213 0.1649 MDMin: 4 16:03:27 -2222.782604 0.0678 MDMin: 5 16:03:28 -2222.789812 0.0506 MDMin: 6 16:03:28 -2222.794465 0.0606 MDMin: 7 16:03:29 -2222.797031 0.0424 MDMin: 8 16:03:30 -2222.798554 0.0277 MDMin: 9 16:03:31 -2222.799927 0.0403 MDMin: 10 16:03:32 -2222.801184 0.0551 MDMin: 11 16:03:32 -2222.801716 0.0499 MDMin: 12 16:03:33 -2222.802016 0.0158 MDMin: 13 16:03:34 -2222.802588 0.0149 MDMin: 14 16:03:35 -2222.803320 0.0196 MDMin: 15 16:03:36 -2222.803881 0.0401 MDMin: 16 16:03:38 -2222.804023 0.0097 MDMin: 17 16:03:39 -2222.804307 0.0088 MDMin: 18 16:03:39 -2222.804683 0.0117 MDMin: 19 16:03:40 -2222.805013 0.0286 MDMin: 20 16:03:41 -2222.805101 0.0079 MDMin: 21 16:03:41 -2222.805196 0.0059 MDMin: 22 16:03:43 -2222.805344 0.0058 MDMin: 23 16:03:44 -2222.805510 0.0100 MDMin: 24 16:03:45 -2222.805599 0.0136 MDMin: 25 16:03:46 -2222.805629 0.0042 MDMin: 26 16:03:46 -2222.805707 0.0040 MDMin: 27 16:03:47 -2222.805801 0.0078 MDMin: 28 16:03:48 -2222.805859 0.0096 MDMin: 29 16:03:49 -2222.805878 0.0031 MDMin: 30 16:03:51 -2222.805923 0.0029 MDMin: 31 16:03:52 -2222.805982 0.0040 MDMin: 32 16:03:53 -2222.806028 0.0101 MDMin: 33 16:03:53 -2222.806039 0.0022 MDMin: 34 16:03:54 -2222.806063 0.0021 MDMin: 35 16:03:55 -2222.806095 0.0019 MDMin: 36 16:03:56 -2222.806130 0.0039 MDMin: 37 16:03:57 -2222.806149 0.0081 MDMin: 38 16:03:58 -2222.806152 0.0035 MDMin: 39 16:03:59 -2222.806161 0.0050 MDMin: 40 16:04:00 -2222.806164 0.0022 MDMin: 41 16:04:01 -2222.806171 0.0021 MDMin: 42 16:04:02 -2222.806177 0.0021 MDMin: 43 16:04:03 -2222.806181 0.0015 MDMin: 44 16:04:03 -2222.806186 0.0016 MDMin: 45 16:04:04 -2222.806191 0.0016 MDMin: 46 16:04:05 -2222.806195 0.0017 MDMin: 47 16:04:06 -2222.806198 0.0012 MDMin: 48 16:04:06 -2222.806201 0.0012 MDMin: 49 16:04:07 -2222.806204 0.0014 MDMin: 50 16:04:08 -2222.806207 0.0015 MDMin: 51 16:04:09 -2222.806209 0.0010 MDMin: 52 16:04:10 -2222.806211 0.0009 Optimization terminated successfully. Current function value: 2222.806025 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4216344850510723 Migration Energy: 0.8120619887185967 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:04:12 -3845.378283 1.5796 MDMin: 1 16:04:13 -3845.567317 1.1321 MDMin: 2 16:04:14 -3845.796084 0.2235 MDMin: 3 16:04:15 -3845.846294 0.1648 MDMin: 4 16:04:16 -3845.857645 0.0680 MDMin: 5 16:04:17 -3845.864842 0.0507 MDMin: 6 16:04:18 -3845.869487 0.0606 MDMin: 7 16:04:19 -3845.872062 0.0425 MDMin: 8 16:04:21 -3845.873595 0.0278 MDMin: 9 16:04:23 -3845.874960 0.0404 MDMin: 10 16:04:24 -3845.876201 0.0547 MDMin: 11 16:04:24 -3845.876730 0.0493 MDMin: 12 16:04:25 -3845.877036 0.0159 MDMin: 13 16:04:26 -3845.877606 0.0155 MDMin: 14 16:04:28 -3845.878337 0.0211 MDMin: 15 16:04:29 -3845.878890 0.0401 MDMin: 16 16:04:30 -3845.879043 0.0098 MDMin: 17 16:04:31 -3845.879351 0.0089 MDMin: 18 16:04:32 -3845.879772 0.0095 MDMin: 19 16:04:33 -3845.880163 0.0226 MDMin: 20 16:04:34 -3845.880277 0.0094 MDMin: 21 16:04:35 -3845.880360 0.0060 MDMin: 22 16:04:36 -3845.880529 0.0055 MDMin: 23 16:04:37 -3845.880763 0.0054 MDMin: 24 16:04:38 -3845.881001 0.0130 MDMin: 25 16:04:38 -3845.881076 0.0081 MDMin: 26 16:04:39 -3845.881103 0.0046 MDMin: 27 16:04:40 -3845.881188 0.0040 MDMin: 28 16:04:41 -3845.881280 0.0059 MDMin: 29 16:04:42 -3845.881340 0.0053 MDMin: 30 16:04:44 -3845.881379 0.0034 MDMin: 31 16:04:45 -3845.881436 0.0029 MDMin: 32 16:04:46 -3845.881507 0.0043 MDMin: 33 16:04:46 -3845.881559 0.0053 MDMin: 34 16:04:47 -3845.881583 0.0026 MDMin: 35 16:04:48 -3845.881622 0.0023 MDMin: 36 16:04:48 -3845.881676 0.0030 MDMin: 37 16:04:49 -3845.881722 0.0049 MDMin: 38 16:04:49 -3845.881739 0.0022 MDMin: 39 16:04:51 -3845.881761 0.0019 MDMin: 40 16:04:52 -3845.881793 0.0023 MDMin: 41 16:04:53 -3845.881825 0.0034 MDMin: 42 16:04:54 -3845.881840 0.0024 MDMin: 43 16:04:55 -3845.881851 0.0015 MDMin: 44 16:04:57 -3845.881870 0.0015 MDMin: 45 16:04:58 -3845.881896 0.0017 MDMin: 46 16:04:59 -3845.881918 0.0034 MDMin: 47 16:05:00 -3845.881924 0.0012 MDMin: 48 16:05:01 -3845.881935 0.0012 MDMin: 49 16:05:02 -3845.881951 0.0012 MDMin: 50 16:05:03 -3845.881967 0.0024 MDMin: 51 16:05:04 -3845.881973 0.0015 MDMin: 52 16:05:05 -3845.881976 0.0010 Optimization terminated successfully. Current function value: 3845.881798 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4215608620388593 Migration Energy: 0.811429012206645 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8136064544237342, 1.4218665783396318] [5, 0.8120619887185967, 1.4216344850510723] [6, 0.811429012206645, 1.4215608620388593] [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: [0.8136064544237342, 0.8120619887185967] Fitting Results: (array([0.81044157, 0.20255288]), 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: [0.8120619887185967, 0.811429012206645] Fitting Results: (array([0.81055954, 0.18780622]), 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: [0.8136064544237342, 0.8120619887185967, 0.811429012206645] Fitting Results: (array([0.81049345, 0.19880283]), array([7.54326837e-10]), 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: [1.4218665783396318, 1.4216344850510723] Fitting Results: (array([1.42139098, 0.03043846]), 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: [1.4216344850510723, 1.4215608620388593] Fitting Results: (array([1.42145973, 0.02184419]), 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: [1.4218665783396318, 1.4216344850510723, 1.4215608620388593] Fitting Results: (array([1.42142122, 0.02825296]), array([2.56206704e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8105595389759424, 6.608733884028162e-05] Vacancy Formation Energy: [1.421459731527578, 3.85153394033555e-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" 0.8105595389759424 "source-unit" "eV" "source-std-uncert-value" 6.608733884028162e-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" 3.52422046661377 "source-unit" "angstrom" } "host-b" { "source-value" 3.52422046661377 "source-unit" "angstrom" } "host-c" { "source-value" 3.52422046661377 "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" 1.421459731527578 "source-unit" "eV" "source-std-uncert-value" 3.85153394033555e-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" 3.52422046661377 "source-unit" "angstrom" } "host-b" { "source-value" 3.52422046661377 "source-unit" "angstrom" } "host-c" { "source-value" 3.52422046661377 "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" -17.8359897489517 "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" 3.52422046661377 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52422046661377 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52422046661377 "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" ] } } ]