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 SNAP_LiHuChen_2018_Ni__MO_913991514986_000 fcc [3.520425826311112] 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 16:17:21 -1470.546406 1.9103 MDMin: 1 16:17:23 -1470.808979 1.3044 MDMin: 2 16:17:26 -1471.088136 0.3213 MDMin: 3 16:17:29 -1471.170440 0.3392 MDMin: 4 16:17:32 -1471.192386 0.2835 MDMin: 5 16:17:35 -1471.216424 0.0861 MDMin: 6 16:17:38 -1471.225904 0.1132 MDMin: 7 16:17:40 -1471.233722 0.1598 MDMin: 8 16:17:42 -1471.237009 0.1685 MDMin: 9 16:17:45 -1471.238127 0.0520 MDMin: 10 16:17:47 -1471.240252 0.0825 MDMin: 11 16:17:49 -1471.242223 0.1186 MDMin: 12 16:17:51 -1471.243309 0.1030 MDMin: 13 16:17:52 -1471.243938 0.0471 MDMin: 14 16:17:56 -1471.244784 0.0405 MDMin: 15 16:17:58 -1471.245637 0.0666 MDMin: 16 16:18:01 -1471.246226 0.0662 MDMin: 17 16:18:02 -1471.246532 0.0213 MDMin: 18 16:18:03 -1471.246975 0.0180 MDMin: 19 16:18:05 -1471.247507 0.0265 MDMin: 20 16:18:06 -1471.247910 0.0476 MDMin: 21 16:18:08 -1471.248038 0.0109 MDMin: 22 16:18:11 -1471.248236 0.0112 MDMin: 23 16:18:12 -1471.248473 0.0111 MDMin: 24 16:18:15 -1471.248707 0.0354 MDMin: 25 16:18:17 -1471.248777 0.0176 MDMin: 26 16:18:19 -1471.248823 0.0065 MDMin: 27 16:18:22 -1471.248904 0.0064 MDMin: 28 16:18:24 -1471.248999 0.0107 MDMin: 29 16:18:26 -1471.249075 0.0269 MDMin: 30 16:18:28 -1471.249093 0.0047 MDMin: 31 16:18:30 -1471.249136 0.0051 MDMin: 32 16:18:33 -1471.249176 0.0110 MDMin: 33 16:18:36 -1471.249206 0.0106 MDMin: 34 16:18:37 -1471.249214 0.0037 MDMin: 35 16:18:40 -1471.249236 0.0041 MDMin: 36 16:18:42 -1471.249259 0.0059 MDMin: 37 16:18:45 -1471.249286 0.0083 MDMin: 38 16:18:47 -1471.249299 0.0038 MDMin: 39 16:18:50 -1471.249306 0.0019 MDMin: 40 16:18:51 -1471.249317 0.0027 MDMin: 41 16:18:53 -1471.249329 0.0054 MDMin: 42 16:18:54 -1471.249336 0.0052 MDMin: 43 16:18:55 -1471.249339 0.0012 MDMin: 44 16:18:58 -1471.249346 0.0012 MDMin: 45 16:19:00 -1471.249357 0.0025 MDMin: 46 16:19:02 -1471.249366 0.0068 MDMin: 47 16:19:04 -1471.249368 0.0010 MDMin: 48 16:19:06 -1471.249375 0.0015 MDMin: 49 16:19:07 -1471.249382 0.0029 MDMin: 50 16:19:09 -1471.249385 0.0021 MDMin: 51 16:19:10 -1471.249388 0.0007 Optimization terminated successfully. Current function value: 1471.242169 Iterations: 16 Function evaluations: 32 Formation Energy: 1.7451107542221962 Migration Energy: 1.0474382241729927 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:19:31 -2880.994150 1.9143 MDMin: 1 16:19:36 -2881.257642 1.3064 MDMin: 2 16:19:39 -2881.537132 0.3209 MDMin: 3 16:19:43 -2881.619145 0.3403 MDMin: 4 16:19:46 -2881.641296 0.2818 MDMin: 5 16:19:47 -2881.665137 0.0866 MDMin: 6 16:19:51 -2881.674521 0.1140 MDMin: 7 16:19:52 -2881.682234 0.1624 MDMin: 8 16:19:54 -2881.685450 0.1660 MDMin: 9 16:19:56 -2881.686607 0.0515 MDMin: 10 16:19:59 -2881.688778 0.0819 MDMin: 11 16:20:03 -2881.690880 0.1243 MDMin: 12 16:20:08 -2881.692102 0.1091 MDMin: 13 16:20:12 -2881.692800 0.0509 MDMin: 14 16:20:15 -2881.693763 0.0425 MDMin: 15 16:20:19 -2881.694835 0.0712 MDMin: 16 16:20:23 -2881.695582 0.0767 MDMin: 17 16:20:26 -2881.695970 0.0251 MDMin: 18 16:20:29 -2881.696529 0.0218 MDMin: 19 16:20:34 -2881.697224 0.0330 MDMin: 20 16:20:36 -2881.697799 0.0584 MDMin: 21 16:20:39 -2881.698034 0.0200 MDMin: 22 16:20:43 -2881.698311 0.0155 MDMin: 23 16:20:46 -2881.698680 0.0177 MDMin: 24 16:20:49 -2881.699033 0.0343 MDMin: 25 16:20:53 -2881.699243 0.0280 MDMin: 26 16:20:55 -2881.699347 0.0098 MDMin: 27 16:20:57 -2881.699531 0.0085 MDMin: 28 16:21:00 -2881.699760 0.0178 MDMin: 29 16:21:03 -2881.699961 0.0539 MDMin: 30 16:21:06 -2881.700013 0.0071 MDMin: 31 16:21:10 -2881.700084 0.0068 MDMin: 32 16:21:14 -2881.700179 0.0072 MDMin: 33 16:21:17 -2881.700285 0.0165 MDMin: 34 16:21:18 -2881.700341 0.0155 MDMin: 35 16:21:21 -2881.700366 0.0047 MDMin: 36 16:21:24 -2881.700414 0.0047 MDMin: 37 16:21:26 -2881.700481 0.0058 MDMin: 38 16:21:29 -2881.700548 0.0138 MDMin: 39 16:21:33 -2881.700577 0.0083 MDMin: 40 16:21:34 -2881.700589 0.0033 MDMin: 41 16:21:37 -2881.700615 0.0032 MDMin: 42 16:21:40 -2881.700651 0.0032 MDMin: 43 16:21:42 -2881.700688 0.0086 MDMin: 44 16:21:44 -2881.700701 0.0052 MDMin: 45 16:21:48 -2881.700707 0.0024 MDMin: 46 16:21:50 -2881.700721 0.0023 MDMin: 47 16:21:52 -2881.700739 0.0032 MDMin: 48 16:21:54 -2881.700753 0.0042 MDMin: 49 16:21:56 -2881.700760 0.0022 MDMin: 50 16:21:59 -2881.700769 0.0020 MDMin: 51 16:22:01 -2881.700780 0.0028 MDMin: 52 16:22:04 -2881.700790 0.0041 MDMin: 53 16:22:06 -2881.700795 0.0026 MDMin: 54 16:22:08 -2881.700801 0.0022 MDMin: 55 16:22:10 -2881.700809 0.0029 MDMin: 56 16:22:12 -2881.700816 0.0043 MDMin: 57 16:22:14 -2881.700820 0.0021 MDMin: 58 16:22:17 -2881.700825 0.0014 MDMin: 59 16:22:19 -2881.700831 0.0018 MDMin: 60 16:22:22 -2881.700838 0.0025 MDMin: 61 16:22:24 -2881.700842 0.0019 MDMin: 62 16:22:25 -2881.700846 0.0009 Optimization terminated successfully. Current function value: 2881.693567 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7444430935738637 Migration Energy: 1.0456142794423613 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:22:43 -4985.106722 1.9144 MDMin: 1 16:22:46 -4985.370241 1.3064 MDMin: 2 16:22:51 -4985.649644 0.3210 MDMin: 3 16:22:56 -4985.731520 0.3403 MDMin: 4 16:22:59 -4985.753705 0.2812 MDMin: 5 16:23:03 -4985.777488 0.0867 MDMin: 6 16:23:07 -4985.786877 0.1140 MDMin: 7 16:23:11 -4985.794584 0.1633 MDMin: 8 16:23:16 -4985.797761 0.1660 MDMin: 9 16:23:20 -4985.798897 0.0513 MDMin: 10 16:23:26 -4985.801051 0.0814 MDMin: 11 16:23:30 -4985.803135 0.1222 MDMin: 12 16:23:34 -4985.804351 0.1086 MDMin: 13 16:23:41 -4985.805052 0.0510 MDMin: 14 16:23:46 -4985.806014 0.0422 MDMin: 15 16:23:51 -4985.807091 0.0708 MDMin: 16 16:23:55 -4985.807859 0.0764 MDMin: 17 16:23:57 -4985.808267 0.0259 MDMin: 18 16:23:59 -4985.808843 0.0227 MDMin: 19 16:24:02 -4985.809563 0.0330 MDMin: 20 16:24:04 -4985.810179 0.0569 MDMin: 21 16:24:06 -4985.810457 0.0228 MDMin: 22 16:24:08 -4985.810761 0.0163 MDMin: 23 16:24:10 -4985.811170 0.0180 MDMin: 24 16:24:12 -4985.811600 0.0313 MDMin: 25 16:24:14 -4985.811871 0.0286 MDMin: 26 16:24:16 -4985.812011 0.0109 MDMin: 27 16:24:20 -4985.812240 0.0095 MDMin: 28 16:24:22 -4985.812526 0.0238 MDMin: 29 16:24:24 -4985.812776 0.0588 MDMin: 30 16:24:26 -4985.812852 0.0086 MDMin: 31 16:24:28 -4985.812964 0.0078 MDMin: 32 16:24:30 -4985.813116 0.0117 MDMin: 33 16:24:33 -4985.813274 0.0244 MDMin: 34 16:24:35 -4985.813351 0.0147 MDMin: 35 16:24:37 -4985.813400 0.0061 MDMin: 36 16:24:40 -4985.813489 0.0057 MDMin: 37 16:24:42 -4985.813603 0.0085 MDMin: 38 16:24:45 -4985.813719 0.0216 MDMin: 39 16:24:47 -4985.813762 0.0089 MDMin: 40 16:24:49 -4985.813796 0.0046 MDMin: 41 16:24:52 -4985.813854 0.0044 MDMin: 42 16:24:54 -4985.813928 0.0077 MDMin: 43 16:24:56 -4985.813994 0.0211 MDMin: 44 16:24:58 -4985.814013 0.0060 MDMin: 45 16:25:01 -4985.814039 0.0050 MDMin: 46 16:25:03 -4985.814075 0.0076 MDMin: 47 16:25:06 -4985.814109 0.0126 MDMin: 48 16:25:08 -4985.814127 0.0065 MDMin: 49 16:25:10 -4985.814144 0.0031 MDMin: 50 16:25:13 -4985.814168 0.0038 MDMin: 51 16:25:15 -4985.814197 0.0069 MDMin: 52 16:25:17 -4985.814218 0.0086 MDMin: 53 16:25:20 -4985.814228 0.0024 MDMin: 54 16:25:22 -4985.814245 0.0023 MDMin: 55 16:25:24 -4985.814269 0.0030 MDMin: 56 16:25:26 -4985.814294 0.0075 MDMin: 57 16:25:29 -4985.814304 0.0047 MDMin: 58 16:25:31 -4985.814310 0.0018 MDMin: 59 16:25:33 -4985.814323 0.0017 MDMin: 60 16:25:35 -4985.814341 0.0016 MDMin: 61 16:25:37 -4985.814364 0.0022 MDMin: 62 16:25:39 -4985.814387 0.0093 MDMin: 63 16:25:41 -4985.814391 0.0014 MDMin: 64 16:25:44 -4985.814396 0.0012 MDMin: 65 16:25:45 -4985.814405 0.0012 MDMin: 66 16:25:47 -4985.814417 0.0025 MDMin: 67 16:25:49 -4985.814427 0.0065 MDMin: 68 16:25:51 -4985.814430 0.0010 Optimization terminated successfully. Current function value: 4985.807106 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7441711768296955 Migration Energy: 1.0446497267848827 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.0474382241729927, 1.7451107542221962] [5, 1.0456142794423613, 1.7444430935738637] [6, 1.0446497267848827, 1.7441711768296955] [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: [1.0474382241729927, 1.0456142794423613] Fitting Results: (array([1.04370063, 0.23920587]), 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: [1.0456142794423613, 1.0446497267848827] Fitting Results: (array([1.04332479, 0.28618595]), 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: [1.0474382241729927, 1.0456142794423613, 1.0446497267848827] Fitting Results: (array([1.04353533, 0.25115281]), array([7.65596198e-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: [1.7451107542221962, 1.7444430935738637] Fitting Results: (array([1.7437426 , 0.08756205]), 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: [1.7444430935738637, 1.7441711768296955] Fitting Results: (array([1.74379766, 0.08067859]), 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: [1.7451107542221962, 1.7444430935738637, 1.7441711768296955] Fitting Results: (array([1.74376682, 0.0858116 ]), array([1.64355955e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.0433247918158188, 0.00021054181804025518] Vacancy Formation Energy: [1.7437976648184754, 3.084829798227773e-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" 1.0433247918158188 "source-unit" "eV" "source-std-uncert-value" 0.00021054181804025518 } "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" 3.520425826311112 "source-unit" "angstrom" } "host-b" { "source-value" 3.520425826311112 "source-unit" "angstrom" } "host-c" { "source-value" 3.520425826311112 "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" 1.7437976648184754 "source-unit" "eV" "source-std-uncert-value" 3.084829798227773e-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" 3.520425826311112 "source-unit" "angstrom" } "host-b" { "source-value" 3.520425826311112 "source-unit" "angstrom" } "host-c" { "source-value" 3.520425826311112 "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" -23.12211321790788 "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" 3.520425826311112 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520425826311112 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520425826311112 "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" ] } } ]