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_FischerSchmitzEich_2019_CuNi__MO_266134052596_000 fcc [3.519999980926514] 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 16:02:55 -1131.398507 1.5773 MDMin: 1 16:02:55 -1131.587644 1.1730 MDMin: 2 16:02:56 -1131.846297 0.3166 MDMin: 3 16:02:57 -1131.937027 0.1468 MDMin: 4 16:02:58 -1131.952651 0.1679 MDMin: 5 16:02:59 -1131.965702 0.0762 MDMin: 6 16:03:02 -1131.972740 0.0589 MDMin: 7 16:03:03 -1131.979275 0.0662 MDMin: 8 16:03:05 -1131.982820 0.0875 MDMin: 9 16:03:07 -1131.984580 0.0371 MDMin: 10 16:03:08 -1131.986453 0.0535 MDMin: 11 16:03:10 -1131.987976 0.1009 MDMin: 12 16:03:11 -1131.988680 0.0601 MDMin: 13 16:03:13 -1131.989212 0.0318 MDMin: 14 16:03:14 -1131.989904 0.0407 MDMin: 15 16:03:15 -1131.990631 0.0434 MDMin: 16 16:03:15 -1131.991059 0.0415 MDMin: 17 16:03:16 -1131.991378 0.0221 MDMin: 18 16:03:18 -1131.991815 0.0208 MDMin: 19 16:03:20 -1131.992300 0.0405 MDMin: 20 16:03:22 -1131.992586 0.0305 MDMin: 21 16:03:23 -1131.992753 0.0136 MDMin: 22 16:03:23 -1131.993038 0.0135 MDMin: 23 16:03:25 -1131.993391 0.0260 MDMin: 24 16:03:26 -1131.993616 0.0318 MDMin: 25 16:03:27 -1131.993692 0.0106 MDMin: 26 16:03:28 -1131.993880 0.0095 MDMin: 27 16:03:28 -1131.994135 0.0095 MDMin: 28 16:03:30 -1131.994371 0.0337 MDMin: 29 16:03:31 -1131.994424 0.0103 MDMin: 30 16:03:33 -1131.994458 0.0069 MDMin: 31 16:03:34 -1131.994537 0.0062 MDMin: 32 16:03:36 -1131.994647 0.0058 MDMin: 33 16:03:37 -1131.994761 0.0178 MDMin: 34 16:03:38 -1131.994797 0.0128 MDMin: 35 16:03:40 -1131.994808 0.0047 MDMin: 36 16:03:41 -1131.994844 0.0066 MDMin: 37 16:03:41 -1131.994878 0.0090 MDMin: 38 16:03:43 -1131.994897 0.0057 MDMin: 39 16:03:43 -1131.994913 0.0036 MDMin: 40 16:03:44 -1131.994934 0.0042 MDMin: 41 16:03:45 -1131.994961 0.0066 MDMin: 42 16:03:46 -1131.994974 0.0054 MDMin: 43 16:03:47 -1131.994982 0.0028 MDMin: 44 16:03:48 -1131.994997 0.0030 MDMin: 45 16:03:49 -1131.995015 0.0040 MDMin: 46 16:03:49 -1131.995031 0.0064 MDMin: 47 16:03:51 -1131.995035 0.0020 MDMin: 48 16:03:52 -1131.995046 0.0018 MDMin: 49 16:03:53 -1131.995060 0.0028 MDMin: 50 16:03:54 -1131.995073 0.0045 MDMin: 51 16:03:55 -1131.995081 0.0031 MDMin: 52 16:03:56 -1131.995083 0.0015 MDMin: 53 16:03:57 -1131.995089 0.0016 MDMin: 54 16:03:58 -1131.995095 0.0022 MDMin: 55 16:04:00 -1131.995098 0.0016 MDMin: 56 16:04:00 -1131.995101 0.0011 MDMin: 57 16:04:02 -1131.995104 0.0011 MDMin: 58 16:04:03 -1131.995109 0.0019 MDMin: 59 16:04:04 -1131.995112 0.0016 MDMin: 60 16:04:05 -1131.995114 0.0009 Optimization terminated successfully. Current function value: 1131.988037 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5717492914925515 Migration Energy: 1.190209896720262 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:04:08 -2217.198118 1.5779 MDMin: 1 16:04:09 -2217.387371 1.1733 MDMin: 2 16:04:10 -2217.646083 0.3165 MDMin: 3 16:04:11 -2217.736780 0.1469 MDMin: 4 16:04:12 -2217.752491 0.1679 MDMin: 5 16:04:13 -2217.765606 0.0762 MDMin: 6 16:04:13 -2217.772582 0.0591 MDMin: 7 16:04:14 -2217.778928 0.0671 MDMin: 8 16:04:15 -2217.782228 0.0868 MDMin: 9 16:04:15 -2217.783758 0.0367 MDMin: 10 16:04:16 -2217.785597 0.0457 MDMin: 11 16:04:18 -2217.787113 0.0922 MDMin: 12 16:04:18 -2217.787913 0.0657 MDMin: 13 16:04:19 -2217.788459 0.0336 MDMin: 14 16:04:20 -2217.789154 0.0415 MDMin: 15 16:04:22 -2217.789911 0.0411 MDMin: 16 16:04:23 -2217.790418 0.0454 MDMin: 17 16:04:25 -2217.790792 0.0268 MDMin: 18 16:04:27 -2217.791271 0.0236 MDMin: 19 16:04:27 -2217.791828 0.0438 MDMin: 20 16:04:28 -2217.792200 0.0364 MDMin: 21 16:04:29 -2217.792444 0.0174 MDMin: 22 16:04:30 -2217.792785 0.0159 MDMin: 23 16:04:31 -2217.793209 0.0288 MDMin: 24 16:04:32 -2217.793504 0.0296 MDMin: 25 16:04:33 -2217.793655 0.0109 MDMin: 26 16:04:34 -2217.793899 0.0114 MDMin: 27 16:04:36 -2217.794232 0.0168 MDMin: 28 16:04:37 -2217.794484 0.0253 MDMin: 29 16:04:38 -2217.794579 0.0088 MDMin: 30 16:04:39 -2217.794748 0.0087 MDMin: 31 16:04:41 -2217.794995 0.0091 MDMin: 32 16:04:41 -2217.795222 0.0203 MDMin: 33 16:04:42 -2217.795293 0.0069 MDMin: 34 16:04:43 -2217.795367 0.0070 MDMin: 35 16:04:45 -2217.795492 0.0061 MDMin: 36 16:04:45 -2217.795634 0.0100 MDMin: 37 16:04:46 -2217.795715 0.0112 MDMin: 38 16:04:47 -2217.795747 0.0054 MDMin: 39 16:04:49 -2217.795826 0.0053 MDMin: 40 16:04:51 -2217.795935 0.0050 MDMin: 41 16:04:53 -2217.796041 0.0122 MDMin: 42 16:04:54 -2217.796068 0.0042 MDMin: 43 16:04:56 -2217.796099 0.0042 MDMin: 44 16:04:57 -2217.796148 0.0038 MDMin: 45 16:04:59 -2217.796208 0.0050 MDMin: 46 16:05:00 -2217.796246 0.0062 MDMin: 47 16:05:00 -2217.796258 0.0033 MDMin: 48 16:05:01 -2217.796292 0.0033 MDMin: 49 16:05:02 -2217.796331 0.0037 MDMin: 50 16:05:03 -2217.796360 0.0050 MDMin: 51 16:05:04 -2217.796369 0.0028 MDMin: 52 16:05:05 -2217.796393 0.0026 MDMin: 53 16:05:07 -2217.796424 0.0029 MDMin: 54 16:05:08 -2217.796450 0.0047 MDMin: 55 16:05:09 -2217.796459 0.0022 MDMin: 56 16:05:10 -2217.796472 0.0021 MDMin: 57 16:05:10 -2217.796491 0.0020 MDMin: 58 16:05:11 -2217.796510 0.0033 MDMin: 59 16:05:12 -2217.796517 0.0019 MDMin: 60 16:05:13 -2217.796521 0.0017 MDMin: 61 16:05:14 -2217.796531 0.0016 MDMin: 62 16:05:16 -2217.796545 0.0015 MDMin: 63 16:05:17 -2217.796561 0.0034 MDMin: 64 16:05:18 -2217.796570 0.0066 MDMin: 65 16:05:19 -2217.796572 0.0022 MDMin: 66 16:05:20 -2217.796578 0.0041 MDMin: 67 16:05:21 -2217.796581 0.0011 MDMin: 68 16:05:22 -2217.796585 0.0011 MDMin: 69 16:05:23 -2217.796592 0.0010 MDMin: 70 16:05:23 -2217.796600 0.0026 MDMin: 71 16:05:24 -2217.796602 0.0012 MDMin: 72 16:05:25 -2217.796604 0.0009 Optimization terminated successfully. Current function value: 2217.789501 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5715492549752526 Migration Energy: 1.1889418579189623 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:05:28 -3836.998557 1.5768 MDMin: 1 16:05:30 -3837.187628 1.1725 MDMin: 2 16:05:31 -3837.446160 0.3164 MDMin: 3 16:05:32 -3837.536795 0.1470 MDMin: 4 16:05:33 -3837.552490 0.1675 MDMin: 5 16:05:35 -3837.565572 0.0762 MDMin: 6 16:05:36 -3837.572550 0.0591 MDMin: 7 16:05:38 -3837.578908 0.0669 MDMin: 8 16:05:39 -3837.582185 0.0872 MDMin: 9 16:05:40 -3837.583647 0.0369 MDMin: 10 16:05:41 -3837.585451 0.0449 MDMin: 11 16:05:42 -3837.586898 0.0877 MDMin: 12 16:05:44 -3837.587687 0.0620 MDMin: 13 16:05:45 -3837.588229 0.0345 MDMin: 14 16:05:47 -3837.588883 0.0415 MDMin: 15 16:05:48 -3837.589580 0.0387 MDMin: 16 16:05:49 -3837.590068 0.0424 MDMin: 17 16:05:50 -3837.590444 0.0278 MDMin: 18 16:05:51 -3837.590901 0.0239 MDMin: 19 16:05:52 -3837.591414 0.0418 MDMin: 20 16:05:53 -3837.591777 0.0332 MDMin: 21 16:05:54 -3837.592037 0.0203 MDMin: 22 16:05:56 -3837.592367 0.0176 MDMin: 23 16:05:57 -3837.592764 0.0293 MDMin: 24 16:05:58 -3837.593050 0.0273 MDMin: 25 16:05:59 -3837.593231 0.0126 MDMin: 26 16:06:01 -3837.593474 0.0120 MDMin: 27 16:06:02 -3837.593787 0.0187 MDMin: 28 16:06:03 -3837.594024 0.0226 MDMin: 29 16:06:05 -3837.594151 0.0086 MDMin: 30 16:06:06 -3837.594330 0.0094 MDMin: 31 16:06:07 -3837.594576 0.0131 MDMin: 32 16:06:08 -3837.594777 0.0179 MDMin: 33 16:06:09 -3837.594870 0.0071 MDMin: 34 16:06:10 -3837.594999 0.0076 MDMin: 35 16:06:12 -3837.595183 0.0092 MDMin: 36 16:06:13 -3837.595347 0.0141 MDMin: 37 16:06:14 -3837.595421 0.0060 MDMin: 38 16:06:15 -3837.595509 0.0064 MDMin: 39 16:06:16 -3837.595635 0.0066 MDMin: 40 16:06:17 -3837.595766 0.0106 MDMin: 41 16:06:18 -3837.595831 0.0070 MDMin: 42 16:06:19 -3837.595887 0.0053 MDMin: 43 16:06:21 -3837.595974 0.0047 MDMin: 44 16:06:22 -3837.596081 0.0076 MDMin: 45 16:06:24 -3837.596153 0.0100 MDMin: 46 16:06:24 -3837.596187 0.0044 MDMin: 47 16:06:26 -3837.596250 0.0040 MDMin: 48 16:06:27 -3837.596348 0.0046 MDMin: 49 16:06:28 -3837.596438 0.0127 MDMin: 50 16:06:29 -3837.596469 0.0046 MDMin: 51 16:06:31 -3837.596494 0.0034 MDMin: 52 16:06:32 -3837.596545 0.0035 MDMin: 53 16:06:33 -3837.596610 0.0045 MDMin: 54 16:06:34 -3837.596668 0.0088 MDMin: 55 16:06:35 -3837.596685 0.0029 MDMin: 56 16:06:36 -3837.596719 0.0029 MDMin: 57 16:06:37 -3837.596769 0.0027 MDMin: 58 16:06:37 -3837.596823 0.0070 MDMin: 59 16:06:38 -3837.596843 0.0059 MDMin: 60 16:06:39 -3837.596851 0.0024 MDMin: 61 16:06:40 -3837.596876 0.0028 MDMin: 62 16:06:40 -3837.596903 0.0047 MDMin: 63 16:06:41 -3837.596920 0.0050 MDMin: 64 16:06:42 -3837.596931 0.0021 MDMin: 65 16:06:42 -3837.596949 0.0022 MDMin: 66 16:06:43 -3837.596973 0.0040 MDMin: 67 16:06:44 -3837.596992 0.0066 MDMin: 68 16:06:44 -3837.597000 0.0018 MDMin: 69 16:06:45 -3837.597014 0.0019 MDMin: 70 16:06:46 -3837.597034 0.0019 MDMin: 71 16:06:47 -3837.597055 0.0041 MDMin: 72 16:06:48 -3837.597062 0.0020 MDMin: 73 16:06:49 -3837.597068 0.0016 MDMin: 74 16:06:50 -3837.597079 0.0015 MDMin: 75 16:06:51 -3837.597096 0.0015 MDMin: 76 16:06:52 -3837.597112 0.0038 MDMin: 77 16:06:52 -3837.597117 0.0014 MDMin: 78 16:06:53 -3837.597121 0.0013 MDMin: 79 16:06:54 -3837.597130 0.0013 MDMin: 80 16:06:54 -3837.597142 0.0015 MDMin: 81 16:06:55 -3837.597151 0.0027 MDMin: 82 16:06:56 -3837.597153 0.0011 MDMin: 83 16:06:57 -3837.597160 0.0011 MDMin: 84 16:06:57 -3837.597170 0.0011 MDMin: 85 16:06:58 -3837.597182 0.0019 MDMin: 86 16:06:58 -3837.597190 0.0047 MDMin: 87 16:06:59 -3837.597191 0.0016 MDMin: 88 16:06:59 -3837.597196 0.0028 MDMin: 89 16:07:00 -3837.597198 0.0008 Optimization terminated successfully. Current function value: 3837.590074 Iterations: 16 Function evaluations: 32 Formation Energy: 1.571472388629445 Migration Energy: 1.188440641211855 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.190209896720262, 1.5717492914925515] [5, 1.1889418579189623, 1.5715492549752526] [6, 1.188440641211855, 1.571472388629445] [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: [1.190209896720262, 1.1889418579189623] Fitting Results: (array([1.18761146, 0.16630017]), 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: [1.1889418579189623, 1.188440641211855] Fitting Results: (array([1.18775216, 0.14871265]), 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: [1.190209896720262, 1.1889418579189623, 1.188440641211855] Fitting Results: (array([1.18767334, 0.1618277 ]), array([1.07295475e-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: [1.5717492914925515, 1.5715492549752526] Fitting Results: (array([1.57133938, 0.0262343 ]), 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: [1.5715492549752526, 1.571472388629445] Fitting Results: (array([1.5713668, 0.0228065]), 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: [1.5717492914925515, 1.5715492549752526, 1.571472388629445] Fitting Results: (array([1.57135144, 0.02536262]), array([4.07570617e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.1877521567240705, 7.881868564996175e-05] Vacancy Formation Energy: [1.5713668029895995, 1.5361722586648696e-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" 1.1877521567240705 "source-unit" "eV" "source-std-uncert-value" 7.881868564996175e-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" 3.519999980926514 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999980926514 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999980926514 "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" 1.5713668029895995 "source-unit" "eV" "source-std-uncert-value" 1.5361722586648696e-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" 3.519999980926514 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999980926514 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999980926514 "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" -17.799999940686728 "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" 3.519999980926514 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.519999980926514 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.519999980926514 "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" ] } } ]