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_StollerTammBeland_2016_Ni__MO_103383163946_000 fcc [3.5200000256299973] 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 16:07:20 -1131.398508 1.5773 MDMin: 1 16:07:21 -1131.587644 1.1730 MDMin: 2 16:07:21 -1131.846298 0.3166 MDMin: 3 16:07:22 -1131.937028 0.1468 MDMin: 4 16:07:22 -1131.952651 0.1679 MDMin: 5 16:07:22 -1131.965702 0.0762 MDMin: 6 16:07:22 -1131.972741 0.0589 MDMin: 7 16:07:23 -1131.979276 0.0662 MDMin: 8 16:07:23 -1131.982820 0.0875 MDMin: 9 16:07:23 -1131.984581 0.0371 MDMin: 10 16:07:23 -1131.986454 0.0536 MDMin: 11 16:07:24 -1131.987976 0.1009 MDMin: 12 16:07:24 -1131.988680 0.0601 MDMin: 13 16:07:24 -1131.989212 0.0318 MDMin: 14 16:07:25 -1131.989904 0.0408 MDMin: 15 16:07:25 -1131.990631 0.0434 MDMin: 16 16:07:26 -1131.991059 0.0415 MDMin: 17 16:07:26 -1131.991378 0.0221 MDMin: 18 16:07:27 -1131.991815 0.0209 MDMin: 19 16:07:27 -1131.992299 0.0405 MDMin: 20 16:07:28 -1131.992585 0.0304 MDMin: 21 16:07:29 -1131.992753 0.0136 MDMin: 22 16:07:29 -1131.993038 0.0135 MDMin: 23 16:07:30 -1131.993391 0.0261 MDMin: 24 16:07:31 -1131.993616 0.0317 MDMin: 25 16:07:31 -1131.993692 0.0106 MDMin: 26 16:07:32 -1131.993879 0.0095 MDMin: 27 16:07:33 -1131.994135 0.0094 MDMin: 28 16:07:34 -1131.994372 0.0334 MDMin: 29 16:07:35 -1131.994427 0.0108 MDMin: 30 16:07:35 -1131.994458 0.0070 MDMin: 31 16:07:36 -1131.994536 0.0062 MDMin: 32 16:07:36 -1131.994641 0.0078 MDMin: 33 16:07:37 -1131.994736 0.0213 MDMin: 34 16:07:38 -1131.994759 0.0050 MDMin: 35 16:07:38 -1131.994792 0.0044 MDMin: 36 16:07:39 -1131.994842 0.0053 MDMin: 37 16:07:39 -1131.994893 0.0114 MDMin: 38 16:07:40 -1131.994908 0.0048 MDMin: 39 16:07:41 -1131.994921 0.0033 MDMin: 40 16:07:41 -1131.994944 0.0035 MDMin: 41 16:07:43 -1131.994973 0.0049 MDMin: 42 16:07:44 -1131.994996 0.0090 MDMin: 43 16:07:44 -1131.995001 0.0026 MDMin: 44 16:07:45 -1131.995017 0.0029 MDMin: 45 16:07:46 -1131.995031 0.0054 MDMin: 46 16:07:46 -1131.995038 0.0032 MDMin: 47 16:07:47 -1131.995044 0.0019 MDMin: 48 16:07:48 -1131.995053 0.0026 MDMin: 49 16:07:49 -1131.995063 0.0031 MDMin: 50 16:07:49 -1131.995074 0.0042 MDMin: 51 16:07:50 -1131.995076 0.0013 MDMin: 52 16:07:51 -1131.995083 0.0013 MDMin: 53 16:07:52 -1131.995092 0.0013 MDMin: 54 16:07:53 -1131.995100 0.0032 MDMin: 55 16:07:54 -1131.995102 0.0011 MDMin: 56 16:07:54 -1131.995105 0.0010 Optimization terminated successfully. Current function value: 1131.988031 Iterations: 16 Function evaluations: 32 Formation Energy: 1.5717487264910233 Migration Energy: 1.1902166939566996 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:07:57 -2217.198119 1.5779 MDMin: 1 16:07:58 -2217.387372 1.1733 MDMin: 2 16:07:58 -2217.646084 0.3165 MDMin: 3 16:07:59 -2217.736780 0.1468 MDMin: 4 16:08:00 -2217.752491 0.1679 MDMin: 5 16:08:00 -2217.765607 0.0762 MDMin: 6 16:08:01 -2217.772583 0.0591 MDMin: 7 16:08:02 -2217.778930 0.0670 MDMin: 8 16:08:03 -2217.782230 0.0868 MDMin: 9 16:08:04 -2217.783759 0.0367 MDMin: 10 16:08:05 -2217.785598 0.0458 MDMin: 11 16:08:06 -2217.787114 0.0924 MDMin: 12 16:08:08 -2217.787914 0.0658 MDMin: 13 16:08:09 -2217.788460 0.0337 MDMin: 14 16:08:09 -2217.789155 0.0417 MDMin: 15 16:08:10 -2217.789912 0.0412 MDMin: 16 16:08:11 -2217.790419 0.0452 MDMin: 17 16:08:12 -2217.790793 0.0267 MDMin: 18 16:08:13 -2217.791272 0.0236 MDMin: 19 16:08:14 -2217.791829 0.0437 MDMin: 20 16:08:14 -2217.792201 0.0363 MDMin: 21 16:08:15 -2217.792445 0.0174 MDMin: 22 16:08:17 -2217.792786 0.0159 MDMin: 23 16:08:18 -2217.793210 0.0289 MDMin: 24 16:08:19 -2217.793505 0.0296 MDMin: 25 16:08:19 -2217.793656 0.0109 MDMin: 26 16:08:20 -2217.793900 0.0114 MDMin: 27 16:08:21 -2217.794232 0.0168 MDMin: 28 16:08:21 -2217.794485 0.0253 MDMin: 29 16:08:21 -2217.794579 0.0088 MDMin: 30 16:08:23 -2217.794748 0.0087 MDMin: 31 16:08:23 -2217.794995 0.0091 MDMin: 32 16:08:24 -2217.795223 0.0203 MDMin: 33 16:08:25 -2217.795294 0.0069 MDMin: 34 16:08:25 -2217.795367 0.0070 MDMin: 35 16:08:26 -2217.795493 0.0061 MDMin: 36 16:08:27 -2217.795635 0.0100 MDMin: 37 16:08:28 -2217.795715 0.0112 MDMin: 38 16:08:29 -2217.795748 0.0054 MDMin: 39 16:08:29 -2217.795826 0.0053 MDMin: 40 16:08:30 -2217.795936 0.0049 MDMin: 41 16:08:31 -2217.796043 0.0122 MDMin: 42 16:08:32 -2217.796071 0.0042 MDMin: 43 16:08:32 -2217.796099 0.0042 MDMin: 44 16:08:33 -2217.796147 0.0038 MDMin: 45 16:08:34 -2217.796209 0.0043 MDMin: 46 16:08:35 -2217.796255 0.0075 MDMin: 47 16:08:36 -2217.796268 0.0033 MDMin: 48 16:08:37 -2217.796302 0.0032 MDMin: 49 16:08:37 -2217.796341 0.0037 MDMin: 50 16:08:38 -2217.796370 0.0051 MDMin: 51 16:08:38 -2217.796379 0.0028 MDMin: 52 16:08:39 -2217.796402 0.0025 MDMin: 53 16:08:39 -2217.796431 0.0029 MDMin: 54 16:08:39 -2217.796449 0.0043 MDMin: 55 16:08:39 -2217.796456 0.0022 MDMin: 56 16:08:41 -2217.796472 0.0022 MDMin: 57 16:08:42 -2217.796493 0.0024 MDMin: 58 16:08:42 -2217.796506 0.0034 MDMin: 59 16:08:43 -2217.796510 0.0018 MDMin: 60 16:08:43 -2217.796521 0.0017 MDMin: 61 16:08:44 -2217.796535 0.0019 MDMin: 62 16:08:45 -2217.796544 0.0027 MDMin: 63 16:08:46 -2217.796547 0.0015 MDMin: 64 16:08:46 -2217.796555 0.0014 MDMin: 65 16:08:47 -2217.796566 0.0018 MDMin: 66 16:08:48 -2217.796573 0.0025 MDMin: 67 16:08:49 -2217.796575 0.0012 MDMin: 68 16:08:50 -2217.796581 0.0012 MDMin: 69 16:08:51 -2217.796589 0.0014 MDMin: 70 16:08:52 -2217.796594 0.0025 MDMin: 71 16:08:52 -2217.796595 0.0011 MDMin: 72 16:08:54 -2217.796600 0.0010 Optimization terminated successfully. Current function value: 2217.789499 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5715486026670078 Migration Energy: 1.1889452660611823 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:08:56 -3836.998558 1.5768 MDMin: 1 16:08:57 -3837.187630 1.1725 MDMin: 2 16:08:58 -3837.446161 0.3164 MDMin: 3 16:09:00 -3837.536795 0.1470 MDMin: 4 16:09:01 -3837.552490 0.1675 MDMin: 5 16:09:02 -3837.565573 0.0762 MDMin: 6 16:09:03 -3837.572552 0.0591 MDMin: 7 16:09:05 -3837.578909 0.0669 MDMin: 8 16:09:06 -3837.582187 0.0871 MDMin: 9 16:09:07 -3837.583649 0.0368 MDMin: 10 16:09:08 -3837.585453 0.0450 MDMin: 11 16:09:09 -3837.586899 0.0877 MDMin: 12 16:09:10 -3837.587688 0.0621 MDMin: 13 16:09:11 -3837.588230 0.0345 MDMin: 14 16:09:12 -3837.588885 0.0416 MDMin: 15 16:09:13 -3837.589582 0.0386 MDMin: 16 16:09:14 -3837.590070 0.0423 MDMin: 17 16:09:14 -3837.590446 0.0277 MDMin: 18 16:09:16 -3837.590903 0.0240 MDMin: 19 16:09:17 -3837.591417 0.0418 MDMin: 20 16:09:18 -3837.591779 0.0332 MDMin: 21 16:09:19 -3837.592039 0.0203 MDMin: 22 16:09:21 -3837.592370 0.0176 MDMin: 23 16:09:22 -3837.592766 0.0293 MDMin: 24 16:09:24 -3837.593053 0.0273 MDMin: 25 16:09:25 -3837.593233 0.0126 MDMin: 26 16:09:25 -3837.593476 0.0120 MDMin: 27 16:09:26 -3837.593789 0.0188 MDMin: 28 16:09:28 -3837.594026 0.0226 MDMin: 29 16:09:29 -3837.594153 0.0086 MDMin: 30 16:09:30 -3837.594332 0.0094 MDMin: 31 16:09:31 -3837.594579 0.0131 MDMin: 32 16:09:32 -3837.594779 0.0179 MDMin: 33 16:09:33 -3837.594872 0.0071 MDMin: 34 16:09:34 -3837.595001 0.0076 MDMin: 35 16:09:34 -3837.595185 0.0092 MDMin: 36 16:09:36 -3837.595349 0.0141 MDMin: 37 16:09:36 -3837.595423 0.0060 MDMin: 38 16:09:37 -3837.595511 0.0064 MDMin: 39 16:09:37 -3837.595638 0.0066 MDMin: 40 16:09:38 -3837.595768 0.0106 MDMin: 41 16:09:39 -3837.595833 0.0070 MDMin: 42 16:09:40 -3837.595889 0.0053 MDMin: 43 16:09:41 -3837.595977 0.0047 MDMin: 44 16:09:41 -3837.596083 0.0076 MDMin: 45 16:09:42 -3837.596155 0.0100 MDMin: 46 16:09:43 -3837.596189 0.0044 MDMin: 47 16:09:44 -3837.596252 0.0040 MDMin: 48 16:09:45 -3837.596350 0.0046 MDMin: 49 16:09:46 -3837.596440 0.0127 MDMin: 50 16:09:47 -3837.596471 0.0045 MDMin: 51 16:09:47 -3837.596496 0.0034 MDMin: 52 16:09:48 -3837.596547 0.0035 MDMin: 53 16:09:49 -3837.596612 0.0047 MDMin: 54 16:09:50 -3837.596668 0.0087 MDMin: 55 16:09:51 -3837.596685 0.0029 MDMin: 56 16:09:51 -3837.596720 0.0029 MDMin: 57 16:09:53 -3837.596772 0.0029 MDMin: 58 16:09:54 -3837.596829 0.0058 MDMin: 59 16:09:55 -3837.596859 0.0086 MDMin: 60 16:09:55 -3837.596867 0.0026 MDMin: 61 16:09:56 -3837.596893 0.0044 MDMin: 62 16:09:57 -3837.596911 0.0043 MDMin: 63 16:09:57 -3837.596924 0.0026 MDMin: 64 16:09:58 -3837.596941 0.0028 MDMin: 65 16:09:58 -3837.596963 0.0049 MDMin: 66 16:09:59 -3837.596979 0.0053 MDMin: 67 16:10:00 -3837.596988 0.0020 MDMin: 68 16:10:02 -3837.597002 0.0020 MDMin: 69 16:10:03 -3837.597021 0.0030 MDMin: 70 16:10:04 -3837.597036 0.0041 MDMin: 71 16:10:05 -3837.597043 0.0018 MDMin: 72 16:10:06 -3837.597054 0.0016 MDMin: 73 16:10:06 -3837.597069 0.0019 MDMin: 74 16:10:07 -3837.597083 0.0032 MDMin: 75 16:10:08 -3837.597089 0.0016 MDMin: 76 16:10:09 -3837.597096 0.0014 MDMin: 77 16:10:10 -3837.597107 0.0015 MDMin: 78 16:10:11 -3837.597118 0.0021 MDMin: 79 16:10:12 -3837.597124 0.0016 MDMin: 80 16:10:13 -3837.597128 0.0013 MDMin: 81 16:10:13 -3837.597136 0.0013 MDMin: 82 16:10:14 -3837.597146 0.0014 MDMin: 83 16:10:15 -3837.597154 0.0020 MDMin: 84 16:10:16 -3837.597157 0.0011 MDMin: 85 16:10:18 -3837.597163 0.0011 MDMin: 86 16:10:18 -3837.597172 0.0010 MDMin: 87 16:10:19 -3837.597182 0.0016 MDMin: 88 16:10:21 -3837.597186 0.0011 MDMin: 89 16:10:22 -3837.597187 0.0009 Optimization terminated successfully. Current function value: 3837.590068 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5714717711380217 Migration Energy: 1.1884481743945798 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.1902166939566996, 1.5717487264910233] [5, 1.1889452660611823, 1.5715486026670078] [6, 1.1884481743945798, 1.5714717711380217] [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: [1.1902166939566996, 1.1889452660611823] Fitting Results: (array([1.18761131, 0.16674464]), 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: [1.1889452660611823, 1.1884481743945798] Fitting Results: (array([1.18776536, 0.14748874]), 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: [1.1902166939566996, 1.1889452660611823, 1.1884481743945798] Fitting Results: (array([1.18767906, 0.1618479 ]), array([1.28617493e-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: [1.5717487264910233, 1.5715486026670078] Fitting Results: (array([1.57133864, 0.02624575]), 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: [1.5715486026670078, 1.5714717711380217] Fitting Results: (array([1.57136623, 0.02279617]), 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: [1.5717487264910233, 1.5715486026670078, 1.5714717711380217] Fitting Results: (array([1.57135077, 0.02536853]), array([4.12766501e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.1877653561712251, 8.629557056094583e-05] Vacancy Formation Energy: [1.5713662333234806, 1.545933138080713e-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" 1.1877653561712251 "source-unit" "eV" "source-std-uncert-value" 8.629557056094583e-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" 3.5200000256299973 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200000256299973 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200000256299973 "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" 1.5713662333234806 "source-unit" "eV" "source-std-uncert-value" 1.545933138080713e-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" 3.5200000256299973 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200000256299973 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200000256299973 "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" -17.799999942960167 "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" 3.5200000256299973 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5200000256299973 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5200000256299973 "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" ] } } ]