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 Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 fcc [3.521391734480858] 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 16:22:19 -1131.243021 2.0074 MDMin: 1 16:22:21 -1131.521989 1.2804 MDMin: 2 16:22:23 -1131.768463 0.2844 MDMin: 3 16:22:24 -1131.815335 0.2845 MDMin: 4 16:22:25 -1131.833856 0.1306 MDMin: 5 16:22:27 -1131.842915 0.1168 MDMin: 6 16:22:30 -1131.848109 0.1583 MDMin: 7 16:22:35 -1131.851535 0.2381 MDMin: 8 16:22:40 -1131.852606 0.0848 MDMin: 9 16:22:45 -1131.853861 0.0866 MDMin: 10 16:22:50 -1131.855083 0.1179 MDMin: 11 16:22:53 -1131.855785 0.0827 MDMin: 12 16:22:55 -1131.856270 0.0358 MDMin: 13 16:22:57 -1131.856967 0.0413 MDMin: 14 16:22:59 -1131.857690 0.0635 MDMin: 15 16:23:00 -1131.858054 0.0458 MDMin: 16 16:23:02 -1131.858276 0.0166 MDMin: 17 16:23:04 -1131.858679 0.0144 MDMin: 18 16:23:07 -1131.859170 0.0277 MDMin: 19 16:23:09 -1131.859429 0.0394 MDMin: 20 16:23:11 -1131.859496 0.0110 MDMin: 21 16:23:13 -1131.859716 0.0174 MDMin: 22 16:23:15 -1131.859871 0.0203 MDMin: 23 16:23:17 -1131.859936 0.0093 MDMin: 24 16:23:19 -1131.860044 0.0087 MDMin: 25 16:23:21 -1131.860184 0.0101 MDMin: 26 16:23:22 -1131.860276 0.0162 MDMin: 27 16:23:25 -1131.860300 0.0069 MDMin: 28 16:23:26 -1131.860365 0.0063 MDMin: 29 16:23:28 -1131.860441 0.0082 MDMin: 30 16:23:30 -1131.860477 0.0115 MDMin: 31 16:23:31 -1131.860485 0.0050 MDMin: 32 16:23:32 -1131.860515 0.0059 MDMin: 33 16:23:33 -1131.860533 0.0057 MDMin: 34 16:23:34 -1131.860543 0.0041 MDMin: 35 16:23:35 -1131.860559 0.0038 MDMin: 36 16:23:35 -1131.860579 0.0040 MDMin: 37 16:23:36 -1131.860590 0.0054 MDMin: 38 16:23:37 -1131.860594 0.0030 MDMin: 39 16:23:38 -1131.860603 0.0027 MDMin: 40 16:23:39 -1131.860613 0.0033 MDMin: 41 16:23:40 -1131.860618 0.0034 MDMin: 42 16:23:40 -1131.860619 0.0021 MDMin: 43 16:23:41 -1131.860623 0.0019 MDMin: 44 16:23:42 -1131.860628 0.0025 MDMin: 45 16:23:42 -1131.860629 0.0016 MDMin: 46 16:23:43 -1131.860631 0.0016 MDMin: 47 16:23:44 -1131.860633 0.0014 MDMin: 48 16:23:45 -1131.860636 0.0015 MDMin: 49 16:23:45 -1131.860638 0.0017 MDMin: 50 16:23:46 -1131.860638 0.0011 MDMin: 51 16:23:47 -1131.860640 0.0010 MDMin: 52 16:23:47 -1131.860641 0.0012 MDMin: 53 16:23:48 -1131.860642 0.0010 Optimization terminated successfully. Current function value: 1131.850037 Iterations: 16 Function evaluations: 32 Formation Energy: 1.5099965924180196 Migration Energy: 1.3899661077020937 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:23:53 -2217.042618 2.0086 MDMin: 1 16:23:54 -2217.321889 1.2808 MDMin: 2 16:23:55 -2217.568445 0.2844 MDMin: 3 16:23:56 -2217.615280 0.2844 MDMin: 4 16:23:57 -2217.633881 0.1305 MDMin: 5 16:23:58 -2217.642984 0.1184 MDMin: 6 16:23:58 -2217.648239 0.1614 MDMin: 7 16:23:59 -2217.651741 0.2385 MDMin: 8 16:24:00 -2217.652840 0.0866 MDMin: 9 16:24:01 -2217.654179 0.0896 MDMin: 10 16:24:02 -2217.655533 0.1240 MDMin: 11 16:24:03 -2217.656357 0.0921 MDMin: 12 16:24:04 -2217.656935 0.0411 MDMin: 13 16:24:05 -2217.657763 0.0478 MDMin: 14 16:24:06 -2217.658664 0.0726 MDMin: 15 16:24:07 -2217.659184 0.0606 MDMin: 16 16:24:08 -2217.659505 0.0189 MDMin: 17 16:24:09 -2217.660051 0.0195 MDMin: 18 16:24:10 -2217.660727 0.0410 MDMin: 19 16:24:12 -2217.661130 0.0487 MDMin: 20 16:24:13 -2217.661276 0.0125 MDMin: 21 16:24:13 -2217.661643 0.0113 MDMin: 22 16:24:15 -2217.662140 0.0182 MDMin: 23 16:24:16 -2217.662577 0.0624 MDMin: 24 16:24:17 -2217.662666 0.0098 MDMin: 25 16:24:18 -2217.662771 0.0084 MDMin: 26 16:24:19 -2217.662952 0.0079 MDMin: 27 16:24:20 -2217.663158 0.0178 MDMin: 28 16:24:21 -2217.663254 0.0170 MDMin: 29 16:24:22 -2217.663286 0.0066 MDMin: 30 16:24:23 -2217.663385 0.0077 MDMin: 31 16:24:24 -2217.663488 0.0124 MDMin: 32 16:24:25 -2217.663537 0.0090 MDMin: 33 16:24:26 -2217.663569 0.0053 MDMin: 34 16:24:27 -2217.663629 0.0050 MDMin: 35 16:24:27 -2217.663708 0.0047 MDMin: 36 16:24:28 -2217.663767 0.0093 MDMin: 37 16:24:29 -2217.663781 0.0040 MDMin: 38 16:24:30 -2217.663818 0.0037 MDMin: 39 16:24:31 -2217.663867 0.0036 MDMin: 40 16:24:32 -2217.663907 0.0092 MDMin: 41 16:24:33 -2217.663915 0.0029 MDMin: 42 16:24:34 -2217.663933 0.0027 MDMin: 43 16:24:35 -2217.663959 0.0024 MDMin: 44 16:24:36 -2217.663988 0.0056 MDMin: 45 16:24:36 -2217.664000 0.0105 MDMin: 46 16:24:37 -2217.664003 0.0036 MDMin: 47 16:24:38 -2217.664012 0.0060 MDMin: 48 16:24:39 -2217.664015 0.0017 MDMin: 49 16:24:40 -2217.664022 0.0016 MDMin: 50 16:24:41 -2217.664031 0.0014 MDMin: 51 16:24:42 -2217.664038 0.0025 MDMin: 52 16:24:43 -2217.664040 0.0012 MDMin: 53 16:24:44 -2217.664044 0.0011 MDMin: 54 16:24:45 -2217.664049 0.0010 MDMin: 55 16:24:47 -2217.664056 0.0009 Optimization terminated successfully. Current function value: 2217.653394 Iterations: 16 Function evaluations: 32 Formation Energy: 1.509782145675672 Migration Energy: 1.3868242852609 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:24:53 -3836.843222 2.0068 MDMin: 1 16:24:54 -3837.122106 1.2797 MDMin: 2 16:24:56 -3837.368416 0.2842 MDMin: 3 16:24:57 -3837.415245 0.2844 MDMin: 4 16:24:58 -3837.433851 0.1303 MDMin: 5 16:24:59 -3837.442966 0.1183 MDMin: 6 16:25:00 -3837.448238 0.1612 MDMin: 7 16:25:01 -3837.451754 0.2393 MDMin: 8 16:25:02 -3837.452858 0.0866 MDMin: 9 16:25:03 -3837.454201 0.0896 MDMin: 10 16:25:04 -3837.455559 0.1241 MDMin: 11 16:25:05 -3837.456387 0.0923 MDMin: 12 16:25:07 -3837.456970 0.0413 MDMin: 13 16:25:08 -3837.457808 0.0482 MDMin: 14 16:25:09 -3837.458727 0.0730 MDMin: 15 16:25:10 -3837.459266 0.0619 MDMin: 16 16:25:11 -3837.459604 0.0199 MDMin: 17 16:25:12 -3837.460174 0.0207 MDMin: 18 16:25:13 -3837.460886 0.0428 MDMin: 19 16:25:14 -3837.461329 0.0513 MDMin: 20 16:25:15 -3837.461502 0.0130 MDMin: 21 16:25:16 -3837.461904 0.0118 MDMin: 22 16:25:17 -3837.462478 0.0104 MDMin: 23 16:25:19 -3837.463115 0.0290 MDMin: 24 16:25:20 -3837.463388 0.0550 MDMin: 25 16:25:21 -3837.463448 0.0177 MDMin: 26 16:25:22 -3837.463670 0.0285 MDMin: 27 16:25:23 -3837.463759 0.0089 MDMin: 28 16:25:24 -3837.463893 0.0096 MDMin: 29 16:25:25 -3837.464078 0.0148 MDMin: 30 16:25:26 -3837.464231 0.0290 MDMin: 31 16:25:27 -3837.464292 0.0075 MDMin: 32 16:25:28 -3837.464378 0.0075 MDMin: 33 16:25:30 -3837.464498 0.0108 MDMin: 34 16:25:31 -3837.464602 0.0198 MDMin: 35 16:25:32 -3837.464647 0.0062 MDMin: 36 16:25:33 -3837.464702 0.0050 MDMin: 37 16:25:34 -3837.464781 0.0069 MDMin: 38 16:25:35 -3837.464855 0.0116 MDMin: 39 16:25:36 -3837.464891 0.0055 MDMin: 40 16:25:37 -3837.464925 0.0037 MDMin: 41 16:25:38 -3837.464977 0.0040 MDMin: 42 16:25:40 -3837.465034 0.0068 MDMin: 43 16:25:41 -3837.465066 0.0056 MDMin: 44 16:25:42 -3837.465085 0.0030 MDMin: 45 16:25:43 -3837.465120 0.0029 MDMin: 46 16:25:44 -3837.465169 0.0032 MDMin: 47 16:25:45 -3837.465207 0.0063 MDMin: 48 16:25:46 -3837.465219 0.0024 MDMin: 49 16:25:47 -3837.465242 0.0023 MDMin: 50 16:25:48 -3837.465277 0.0021 MDMin: 51 16:25:49 -3837.465315 0.0034 MDMin: 52 16:25:50 -3837.465328 0.0031 MDMin: 53 16:25:51 -3837.465333 0.0018 MDMin: 54 16:25:52 -3837.465348 0.0018 MDMin: 55 16:25:53 -3837.465362 0.0021 MDMin: 56 16:25:54 -3837.465371 0.0016 MDMin: 57 16:25:55 -3837.465379 0.0015 MDMin: 58 16:25:56 -3837.465390 0.0014 MDMin: 59 16:25:57 -3837.465401 0.0017 MDMin: 60 16:25:58 -3837.465408 0.0016 MDMin: 61 16:25:59 -3837.465413 0.0012 MDMin: 62 16:26:00 -3837.465421 0.0012 MDMin: 63 16:26:01 -3837.465431 0.0013 MDMin: 64 16:26:02 -3837.465438 0.0016 MDMin: 65 16:26:03 -3837.465441 0.0010 MDMin: 66 16:26:04 -3837.465446 0.0010 Optimization terminated successfully. Current function value: 3837.454754 Iterations: 16 Function evaluations: 32 Formation Energy: 1.5096903683875098 Migration Energy: 1.3855564274085737 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.3899661077020937, 1.5099965924180196] [5, 1.3868242852609, 1.509782145675672] [6, 1.3855564274085737, 1.5096903683875098] [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: [1.3899661077020937, 1.3868242852609] Fitting Results: (array([1.38352795, 0.41204229]), 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: [1.3868242852609, 1.3855564274085737] Fitting Results: (array([1.38381486, 0.3761776 ]), 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: [1.3899661077020937, 1.3868242852609, 1.3855564274085737] Fitting Results: (array([1.38365414, 0.40292197]), array([4.46175916e-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: [1.5099965924180196, 1.509782145675672] Fitting Results: (array([1.50955715, 0.02812416]), 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: [1.509782145675672, 1.5096903683875098] Fitting Results: (array([1.5095643 , 0.02723062]), 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: [1.5099965924180196, 1.509782145675672, 1.5096903683875098] Fitting Results: (array([1.5095603 , 0.02789694]), array([2.76948573e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.383814864424609, 0.00016072800219180117] Vacancy Formation Energy: [1.509564300683991, 4.004405513180487e-06] 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" 1.383814864424609 "source-unit" "eV" "source-std-uncert-value" 0.00016072800219180117 } "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" 3.521391734480858 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391734480858 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391734480858 "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" 1.509564300683991 "source-unit" "eV" "source-std-uncert-value" 4.004405513180487e-06 } "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" 3.521391734480858 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391734480858 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391734480858 "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" -17.800000001900134 "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" 3.521391734480858 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391734480858 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391734480858 "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" ] } } ]