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_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 fcc [3.452464193105698] 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 16:07:24 -1145.799105 1.7302 MDMin: 1 16:07:24 -1146.005347 1.1330 MDMin: 2 16:07:25 -1146.197308 0.2139 MDMin: 3 16:07:26 -1146.226347 0.2038 MDMin: 4 16:07:26 -1146.235999 0.0571 MDMin: 5 16:07:27 -1146.238717 0.0434 MDMin: 6 16:07:27 -1146.239922 0.0791 MDMin: 7 16:07:28 -1146.240209 0.0288 MDMin: 8 16:07:29 -1146.240470 0.0346 MDMin: 9 16:07:30 -1146.240593 0.0296 MDMin: 10 16:07:31 -1146.240661 0.0169 MDMin: 11 16:07:32 -1146.240719 0.0169 MDMin: 12 16:07:33 -1146.240764 0.0128 MDMin: 13 16:07:33 -1146.240791 0.0093 MDMin: 14 16:07:35 -1146.240811 0.0060 MDMin: 15 16:07:36 -1146.240829 0.0070 MDMin: 16 16:07:37 -1146.240843 0.0074 MDMin: 17 16:07:38 -1146.240851 0.0057 MDMin: 18 16:07:38 -1146.240858 0.0046 MDMin: 19 16:07:40 -1146.240864 0.0047 MDMin: 20 16:07:42 -1146.240869 0.0046 MDMin: 21 16:07:43 -1146.240872 0.0022 MDMin: 22 16:07:45 -1146.240875 0.0016 MDMin: 23 16:07:47 -1146.240878 0.0017 MDMin: 24 16:07:48 -1146.240881 0.0019 MDMin: 25 16:07:49 -1146.240883 0.0010 MDMin: 26 16:07:50 -1146.240885 0.0010 Optimization terminated successfully. Current function value: 1146.237275 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5683337687837593 Migration Energy: 1.0348580358800064 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:07:56 -2244.125014 1.7332 MDMin: 1 16:07:57 -2244.331878 1.1340 MDMin: 2 16:07:58 -2244.524043 0.2145 MDMin: 3 16:07:59 -2244.553270 0.2062 MDMin: 4 16:08:01 -2244.563212 0.0583 MDMin: 5 16:08:03 -2244.566178 0.0443 MDMin: 6 16:08:04 -2244.567651 0.0802 MDMin: 7 16:08:05 -2244.568052 0.0373 MDMin: 8 16:08:06 -2244.568386 0.0322 MDMin: 9 16:08:07 -2244.568589 0.0367 MDMin: 10 16:08:08 -2244.568702 0.0199 MDMin: 11 16:08:10 -2244.568800 0.0194 MDMin: 12 16:08:11 -2244.568886 0.0161 MDMin: 13 16:08:12 -2244.568948 0.0129 MDMin: 14 16:08:13 -2244.568991 0.0080 MDMin: 15 16:08:14 -2244.569028 0.0093 MDMin: 16 16:08:15 -2244.569061 0.0092 MDMin: 17 16:08:16 -2244.569084 0.0091 MDMin: 18 16:08:17 -2244.569100 0.0070 MDMin: 19 16:08:18 -2244.569115 0.0060 MDMin: 20 16:08:19 -2244.569129 0.0068 MDMin: 21 16:08:20 -2244.569139 0.0051 MDMin: 22 16:08:21 -2244.569146 0.0026 MDMin: 23 16:08:23 -2244.569153 0.0021 MDMin: 24 16:08:24 -2244.569161 0.0029 MDMin: 25 16:08:24 -2244.569166 0.0022 MDMin: 26 16:08:25 -2244.569169 0.0011 MDMin: 27 16:08:25 -2244.569174 0.0011 MDMin: 28 16:08:26 -2244.569179 0.0014 MDMin: 29 16:08:28 -2244.569182 0.0015 MDMin: 30 16:08:29 -2244.569184 0.0006 Optimization terminated successfully. Current function value: 2244.565578 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5665262258717121 Migration Energy: 1.0341431119277331 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:08:34 -3882.610706 1.7354 MDMin: 1 16:08:35 -3882.818014 1.1348 MDMin: 2 16:08:36 -3883.010308 0.2151 MDMin: 3 16:08:38 -3883.039634 0.2068 MDMin: 4 16:08:40 -3883.049705 0.0591 MDMin: 5 16:08:41 -3883.052780 0.0449 MDMin: 6 16:08:43 -3883.054381 0.0801 MDMin: 7 16:08:44 -3883.054870 0.0423 MDMin: 8 16:08:45 -3883.055234 0.0306 MDMin: 9 16:08:47 -3883.055491 0.0380 MDMin: 10 16:08:48 -3883.055647 0.0263 MDMin: 11 16:08:50 -3883.055770 0.0213 MDMin: 12 16:08:51 -3883.055883 0.0173 MDMin: 13 16:08:52 -3883.055976 0.0146 MDMin: 14 16:08:54 -3883.056044 0.0110 MDMin: 15 16:08:55 -3883.056098 0.0111 MDMin: 16 16:08:56 -3883.056148 0.0106 MDMin: 17 16:08:58 -3883.056189 0.0116 MDMin: 18 16:08:59 -3883.056218 0.0105 MDMin: 19 16:09:00 -3883.056241 0.0076 MDMin: 20 16:09:01 -3883.056265 0.0076 MDMin: 21 16:09:02 -3883.056285 0.0074 MDMin: 22 16:09:03 -3883.056299 0.0049 MDMin: 23 16:09:04 -3883.056311 0.0032 MDMin: 24 16:09:06 -3883.056323 0.0034 MDMin: 25 16:09:06 -3883.056335 0.0035 MDMin: 26 16:09:07 -3883.056342 0.0026 MDMin: 27 16:09:08 -3883.056349 0.0014 MDMin: 28 16:09:09 -3883.056356 0.0017 MDMin: 29 16:09:10 -3883.056364 0.0019 MDMin: 30 16:09:11 -3883.056369 0.0016 MDMin: 31 16:09:12 -3883.056372 0.0009 Optimization terminated successfully. Current function value: 3883.052767 Iterations: 15 Function evaluations: 30 Formation Energy: 0.565681420706369 Migration Energy: 1.0337977013173258 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.0348580358800064, 0.5683337687837593] [5, 1.0341431119277331, 0.5665262258717121] [6, 1.0337977013173258, 0.565681420706369] [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: [1.0348580358800064, 1.0341431119277331] Fitting Results: (array([1.03339303, 0.09376052]), 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: [1.0341431119277331, 1.0337977013173258] Fitting Results: (array([1.03332324, 0.10248447]), 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: [1.0348580358800064, 1.0341431119277331, 1.0337977013173258] Fitting Results: (array([1.03336233, 0.095979 ]), array([2.63996592e-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: [0.5683337687837593, 0.5665262258717121] Fitting Results: (array([0.56462979, 0.23705481]), 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: [0.5665262258717121, 0.565681420706369] Fitting Results: (array([0.56452097, 0.25065648]), 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: [0.5683337687837593, 0.5665262258717121, 0.565681420706369] Fitting Results: (array([0.56458193, 0.24051368]), array([6.41736247e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.03332323619314, 3.9096478813061e-05] Vacancy Formation Energy: [0.5645209740506779, 6.095604341649352e-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" 1.03332323619314 "source-unit" "eV" "source-std-uncert-value" 3.9096478813061e-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" 3.452464193105698 "source-unit" "angstrom" } "host-b" { "source-value" 3.452464193105698 "source-unit" "angstrom" } "host-c" { "source-value" 3.452464193105698 "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" 0.5645209740506779 "source-unit" "eV" "source-std-uncert-value" 6.095604341649352e-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" 3.452464193105698 "source-unit" "angstrom" } "host-b" { "source-value" 3.452464193105698 "source-unit" "angstrom" } "host-c" { "source-value" 3.452464193105698 "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" -18.00534065622894 "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" 3.452464193105698 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.452464193105698 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.452464193105698 "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" ] } } ]