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_Ackland_Tichy_Ni__MO_977363131043_004 fcc [3.5242203474] 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 19:17:34 -1134.307693 1.5793 MDMin: 1 19:17:34 -1134.496645 1.1323 MDMin: 2 19:17:34 -1134.725492 0.2238 MDMin: 3 19:17:35 -1134.775919 0.1645 MDMin: 4 19:17:35 -1134.787294 0.0673 MDMin: 5 19:17:35 -1134.794474 0.0502 MDMin: 6 19:17:35 -1134.799209 0.0597 MDMin: 7 19:17:35 -1134.801809 0.0434 MDMin: 8 19:17:35 -1134.803319 0.0276 MDMin: 9 19:17:35 -1134.804630 0.0399 MDMin: 10 19:17:35 -1134.805779 0.0543 MDMin: 11 19:17:35 -1134.806219 0.0438 MDMin: 12 19:17:35 -1134.806478 0.0159 MDMin: 13 19:17:35 -1134.806957 0.0149 MDMin: 14 19:17:35 -1134.807543 0.0192 MDMin: 15 19:17:35 -1134.807943 0.0409 MDMin: 16 19:17:36 -1134.808023 0.0120 MDMin: 17 19:17:36 -1134.808236 0.0132 MDMin: 18 19:17:36 -1134.808434 0.0236 MDMin: 19 19:17:36 -1134.808516 0.0122 MDMin: 20 19:17:36 -1134.808568 0.0063 MDMin: 21 19:17:36 -1134.808657 0.0057 MDMin: 22 19:17:36 -1134.808761 0.0091 MDMin: 23 19:17:36 -1134.808818 0.0144 MDMin: 24 19:17:36 -1134.808830 0.0049 MDMin: 25 19:17:36 -1134.808870 0.0075 MDMin: 26 19:17:37 -1134.808892 0.0058 MDMin: 27 19:17:37 -1134.808907 0.0033 MDMin: 28 19:17:37 -1134.808928 0.0030 MDMin: 29 19:17:37 -1134.808953 0.0052 MDMin: 30 19:17:37 -1134.808967 0.0056 MDMin: 31 19:17:37 -1134.808972 0.0023 MDMin: 32 19:17:37 -1134.808984 0.0021 MDMin: 33 19:17:37 -1134.809000 0.0018 MDMin: 34 19:17:38 -1134.809013 0.0058 MDMin: 35 19:17:38 -1134.809015 0.0014 MDMin: 36 19:17:38 -1134.809017 0.0013 MDMin: 37 19:17:38 -1134.809021 0.0012 MDMin: 38 19:17:38 -1134.809026 0.0015 MDMin: 39 19:17:38 -1134.809030 0.0032 MDMin: 40 19:17:38 -1134.809031 0.0010 Optimization terminated successfully. Current function value: 1134.808915 Iterations: 15 Function evaluations: 30 Formation Energy: 1.42186424849 Migration Energy: 0.81356706646 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 19:17:41 -2222.303027 1.5799 MDMin: 1 19:17:41 -2222.492097 1.1324 MDMin: 2 19:17:41 -2222.720927 0.2238 MDMin: 3 19:17:41 -2222.771214 0.1649 MDMin: 4 19:17:42 -2222.782605 0.0677 MDMin: 5 19:17:42 -2222.789811 0.0507 MDMin: 6 19:17:42 -2222.794470 0.0606 MDMin: 7 19:17:42 -2222.797037 0.0424 MDMin: 8 19:17:42 -2222.798559 0.0277 MDMin: 9 19:17:42 -2222.799933 0.0403 MDMin: 10 19:17:43 -2222.801190 0.0550 MDMin: 11 19:17:43 -2222.801722 0.0500 MDMin: 12 19:17:43 -2222.802023 0.0158 MDMin: 13 19:17:43 -2222.802594 0.0150 MDMin: 14 19:17:44 -2222.803327 0.0196 MDMin: 15 19:17:44 -2222.803888 0.0401 MDMin: 16 19:17:44 -2222.804030 0.0097 MDMin: 17 19:17:44 -2222.804314 0.0088 MDMin: 18 19:17:44 -2222.804691 0.0117 MDMin: 19 19:17:45 -2222.805021 0.0286 MDMin: 20 19:17:45 -2222.805109 0.0079 MDMin: 21 19:17:45 -2222.805203 0.0059 MDMin: 22 19:17:45 -2222.805351 0.0058 MDMin: 23 19:17:46 -2222.805518 0.0099 MDMin: 24 19:17:46 -2222.805607 0.0137 MDMin: 25 19:17:46 -2222.805636 0.0042 MDMin: 26 19:17:46 -2222.805715 0.0040 MDMin: 27 19:17:47 -2222.805808 0.0078 MDMin: 28 19:17:47 -2222.805866 0.0095 MDMin: 29 19:17:47 -2222.805884 0.0031 MDMin: 30 19:17:47 -2222.805930 0.0029 MDMin: 31 19:17:47 -2222.805989 0.0039 MDMin: 32 19:17:47 -2222.806036 0.0101 MDMin: 33 19:17:48 -2222.806047 0.0022 MDMin: 34 19:17:48 -2222.806070 0.0021 MDMin: 35 19:17:48 -2222.806101 0.0019 MDMin: 36 19:17:48 -2222.806136 0.0034 MDMin: 37 19:17:48 -2222.806158 0.0098 MDMin: 38 19:17:48 -2222.806161 0.0040 MDMin: 39 19:17:49 -2222.806170 0.0057 MDMin: 40 19:17:49 -2222.806172 0.0024 MDMin: 41 19:17:49 -2222.806179 0.0028 MDMin: 42 19:17:49 -2222.806184 0.0019 MDMin: 43 19:17:49 -2222.806189 0.0015 MDMin: 44 19:17:49 -2222.806194 0.0018 MDMin: 45 19:17:50 -2222.806199 0.0020 MDMin: 46 19:17:50 -2222.806202 0.0016 MDMin: 47 19:17:50 -2222.806204 0.0010 MDMin: 48 19:17:50 -2222.806208 0.0012 MDMin: 49 19:17:50 -2222.806211 0.0016 MDMin: 50 19:17:51 -2222.806213 0.0014 MDMin: 51 19:17:51 -2222.806215 0.0008 Optimization terminated successfully. Current function value: 2222.806059 Iterations: 15 Function evaluations: 30 Formation Energy: 1.42163098754 Migration Energy: 0.812030882145 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 19:17:55 -3845.378194 1.5798 MDMin: 1 19:17:55 -3845.567259 1.1323 MDMin: 2 19:17:55 -3845.796054 0.2237 MDMin: 3 19:17:56 -3845.846274 0.1645 MDMin: 4 19:17:56 -3845.857635 0.0683 MDMin: 5 19:17:57 -3845.864836 0.0508 MDMin: 6 19:17:57 -3845.869491 0.0604 MDMin: 7 19:17:57 -3845.872067 0.0426 MDMin: 8 19:17:57 -3845.873598 0.0278 MDMin: 9 19:17:58 -3845.874965 0.0404 MDMin: 10 19:17:58 -3845.876208 0.0548 MDMin: 11 19:17:59 -3845.876738 0.0495 MDMin: 12 19:17:59 -3845.877043 0.0159 MDMin: 13 19:18:00 -3845.877614 0.0155 MDMin: 14 19:18:00 -3845.878347 0.0209 MDMin: 15 19:18:00 -3845.878905 0.0401 MDMin: 16 19:18:01 -3845.879059 0.0098 MDMin: 17 19:18:01 -3845.879365 0.0089 MDMin: 18 19:18:01 -3845.879783 0.0097 MDMin: 19 19:18:01 -3845.880169 0.0227 MDMin: 20 19:18:02 -3845.880280 0.0089 MDMin: 21 19:18:02 -3845.880369 0.0060 MDMin: 22 19:18:02 -3845.880540 0.0055 MDMin: 23 19:18:02 -3845.880771 0.0063 MDMin: 24 19:18:03 -3845.880974 0.0171 MDMin: 25 19:18:03 -3845.881027 0.0045 MDMin: 26 19:18:03 -3845.881097 0.0039 MDMin: 27 19:18:03 -3845.881205 0.0044 MDMin: 28 19:18:04 -3845.881323 0.0067 MDMin: 29 19:18:04 -3845.881379 0.0058 MDMin: 30 19:18:04 -3845.881404 0.0031 MDMin: 31 19:18:04 -3845.881466 0.0029 MDMin: 32 19:18:05 -3845.881554 0.0030 MDMin: 33 19:18:05 -3845.881647 0.0057 MDMin: 34 19:18:05 -3845.881680 0.0056 MDMin: 35 19:18:05 -3845.881691 0.0029 MDMin: 36 19:18:06 -3845.881725 0.0028 MDMin: 37 19:18:06 -3845.881755 0.0034 MDMin: 38 19:18:07 -3845.881776 0.0024 MDMin: 39 19:18:07 -3845.881796 0.0023 MDMin: 40 19:18:08 -3845.881820 0.0022 MDMin: 41 19:18:09 -3845.881843 0.0028 MDMin: 42 19:18:09 -3845.881859 0.0022 MDMin: 43 19:18:10 -3845.881872 0.0018 MDMin: 44 19:18:10 -3845.881889 0.0017 MDMin: 45 19:18:10 -3845.881908 0.0023 MDMin: 46 19:18:11 -3845.881920 0.0021 MDMin: 47 19:18:11 -3845.881929 0.0015 MDMin: 48 19:18:12 -3845.881941 0.0013 MDMin: 49 19:18:12 -3845.881955 0.0018 MDMin: 50 19:18:13 -3845.881965 0.0021 MDMin: 51 19:18:13 -3845.881971 0.0011 MDMin: 52 19:18:13 -3845.881979 0.0010 MDMin: 53 19:18:14 -3845.881990 0.0014 MDMin: 54 19:18:14 -3845.882000 0.0020 MDMin: 55 19:18:14 -3845.882003 0.0009 Optimization terminated successfully. Current function value: 3845.881807 Iterations: 15 Function evaluations: 30 Formation Energy: 1.42155152781 Migration Energy: 0.811429567536 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8135670664596546, 1.421864248486827] [5, 0.8120308821448816, 1.4216309875378101] [6, 0.8114295675363792, 1.4215515278069688] [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: [0.8135670664596546, 0.8120308821448816] Fitting Results: (array([0.81041915, 0.2014668 ]), 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: [0.8120308821448816, 0.8114295675363792] Fitting Results: (array([0.81060359, 0.17841203]), 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: [0.8135670664596546, 0.8120308821448816, 0.8114295675363792] Fitting Results: (array([0.81050027, 0.19560402]), array([1.84371451e-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: [1.421864248486827, 1.4216309875378101] Fitting Results: (array([1.42138625, 0.0305916 ]), 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: [1.4216309875378101, 1.4215515278069688] Fitting Results: (array([1.42144238, 0.02357596]), 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: [1.421864248486827, 1.4216309875378101, 1.4215515278069688] Fitting Results: (array([1.42141094, 0.02880754]), array([1.7072857e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8106035859312934, 0.00010412889198169446] Vacancy Formation Energy: [1.4214423798250444, 3.274781366645909e-05] FIRE Uncertainty: 9.15994041861e-06 [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" 0.8106035859312934 "source-unit" "eV" "source-std-uncert-value" 0.00010412889198169446 } "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" 3.5242203474 "source-unit" "angstrom" } "host-b" { "source-value" 3.5242203474 "source-unit" "angstrom" } "host-c" { "source-value" 3.5242203474 "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" 1.4214423798250444 "source-unit" "eV" "source-std-uncert-value" 3.274781366645909e-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" 3.5242203474 "source-unit" "angstrom" } "host-b" { "source-value" 3.5242203474 "source-unit" "angstrom" } "host-c" { "source-value" 3.5242203474 "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" -17.835989748951583 "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" 3.5242203474 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5242203474 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5242203474 "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" ] } } ]