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_CubicNaturalSpline_AngeloMoodyBaskes_1995_Ni__MO_800536961967_003 fcc [3.5199999883770943] 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 16:03:03 -1131.509746 2.1604 MDMin: 1 16:03:04 -1131.837258 1.4419 MDMin: 2 16:03:05 -1132.163006 0.3254 MDMin: 3 16:03:05 -1132.227715 0.3250 MDMin: 4 16:03:06 -1132.254154 0.1112 MDMin: 5 16:03:07 -1132.265558 0.0995 MDMin: 6 16:03:07 -1132.273329 0.0861 MDMin: 7 16:03:08 -1132.275999 0.1084 MDMin: 8 16:03:08 -1132.281907 0.0344 MDMin: 9 16:03:09 -1132.284273 0.0334 MDMin: 10 16:03:09 -1132.286761 0.0528 MDMin: 11 16:03:10 -1132.288209 0.1012 MDMin: 12 16:03:10 -1132.288718 0.0286 MDMin: 13 16:03:10 -1132.289593 0.0308 MDMin: 14 16:03:10 -1132.290296 0.0412 MDMin: 15 16:03:12 -1132.290721 0.0334 MDMin: 16 16:03:12 -1132.291087 0.0216 MDMin: 17 16:03:13 -1132.291480 0.0241 MDMin: 18 16:03:14 -1132.291815 0.0340 MDMin: 19 16:03:15 -1132.292033 0.0180 MDMin: 20 16:03:15 -1132.292229 0.0153 MDMin: 21 16:03:16 -1132.292448 0.0174 MDMin: 22 16:03:17 -1132.292643 0.0164 MDMin: 23 16:03:18 -1132.292769 0.0132 MDMin: 24 16:03:19 -1132.292881 0.0089 MDMin: 25 16:03:20 -1132.293010 0.0103 MDMin: 26 16:03:21 -1132.293129 0.0117 MDMin: 27 16:03:22 -1132.293205 0.0092 MDMin: 28 16:03:23 -1132.293270 0.0071 MDMin: 29 16:03:24 -1132.293349 0.0071 MDMin: 30 16:03:25 -1132.293426 0.0105 MDMin: 31 16:03:26 -1132.293474 0.0077 MDMin: 32 16:03:27 -1132.293511 0.0051 MDMin: 33 16:03:27 -1132.293560 0.0055 MDMin: 34 16:03:29 -1132.293613 0.0075 MDMin: 35 16:03:30 -1132.293645 0.0078 MDMin: 36 16:03:31 -1132.293664 0.0039 MDMin: 37 16:03:32 -1132.293694 0.0039 MDMin: 38 16:03:33 -1132.293732 0.0053 MDMin: 39 16:03:34 -1132.293760 0.0086 MDMin: 40 16:03:35 -1132.293768 0.0029 MDMin: 41 16:03:36 -1132.293787 0.0027 MDMin: 42 16:03:37 -1132.293814 0.0025 MDMin: 43 16:03:38 -1132.293841 0.0060 MDMin: 44 16:03:38 -1132.293847 0.0040 MDMin: 45 16:03:39 -1132.293850 0.0020 MDMin: 46 16:03:39 -1132.293858 0.0019 MDMin: 47 16:03:40 -1132.293868 0.0029 MDMin: 48 16:03:41 -1132.293874 0.0027 MDMin: 49 16:03:41 -1132.293877 0.0015 MDMin: 50 16:03:42 -1132.293883 0.0013 MDMin: 51 16:03:42 -1132.293891 0.0017 MDMin: 52 16:03:43 -1132.293898 0.0030 MDMin: 53 16:03:43 -1132.293900 0.0010 MDMin: 54 16:03:44 -1132.293905 0.0010 Optimization terminated successfully. Current function value: 1132.289170 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5922659529096563 Migration Energy: 0.8685638621184353 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:03:45 -2217.309923 2.1603 MDMin: 1 16:03:47 -2217.637454 1.4415 MDMin: 2 16:03:48 -2217.962900 0.3250 MDMin: 3 16:03:49 -2218.027423 0.3247 MDMin: 4 16:03:51 -2218.053809 0.1111 MDMin: 5 16:03:52 -2218.065257 0.0996 MDMin: 6 16:03:53 -2218.072983 0.0875 MDMin: 7 16:03:53 -2218.075544 0.1113 MDMin: 8 16:03:55 -2218.081361 0.0344 MDMin: 9 16:03:56 -2218.083668 0.0337 MDMin: 10 16:03:57 -2218.086147 0.0537 MDMin: 11 16:03:58 -2218.087655 0.0998 MDMin: 12 16:03:59 -2218.088072 0.0270 MDMin: 13 16:03:59 -2218.088980 0.0267 MDMin: 14 16:03:59 -2218.089803 0.0394 MDMin: 15 16:04:00 -2218.090315 0.0388 MDMin: 16 16:04:01 -2218.090697 0.0182 MDMin: 17 16:04:02 -2218.091151 0.0205 MDMin: 18 16:04:03 -2218.091610 0.0345 MDMin: 19 16:04:05 -2218.091928 0.0262 MDMin: 20 16:04:06 -2218.092156 0.0173 MDMin: 21 16:04:07 -2218.092435 0.0173 MDMin: 22 16:04:08 -2218.092739 0.0197 MDMin: 23 16:04:09 -2218.092958 0.0236 MDMin: 24 16:04:10 -2218.093100 0.0099 MDMin: 25 16:04:11 -2218.093281 0.0113 MDMin: 26 16:04:13 -2218.093492 0.0145 MDMin: 27 16:04:14 -2218.093649 0.0171 MDMin: 28 16:04:14 -2218.093740 0.0083 MDMin: 29 16:04:15 -2218.093863 0.0076 MDMin: 30 16:04:15 -2218.094016 0.0120 MDMin: 31 16:04:16 -2218.094137 0.0144 MDMin: 32 16:04:17 -2218.094197 0.0063 MDMin: 33 16:04:18 -2218.094279 0.0065 MDMin: 34 16:04:20 -2218.094387 0.0080 MDMin: 35 16:04:20 -2218.094480 0.0138 MDMin: 36 16:04:20 -2218.094521 0.0052 MDMin: 37 16:04:21 -2218.094571 0.0054 MDMin: 38 16:04:22 -2218.094640 0.0056 MDMin: 39 16:04:23 -2218.094708 0.0107 MDMin: 40 16:04:24 -2218.094741 0.0059 MDMin: 41 16:04:25 -2218.094767 0.0043 MDMin: 42 16:04:26 -2218.094809 0.0037 MDMin: 43 16:04:27 -2218.094860 0.0066 MDMin: 44 16:04:27 -2218.094895 0.0084 MDMin: 45 16:04:28 -2218.094908 0.0031 MDMin: 46 16:04:29 -2218.094936 0.0029 MDMin: 47 16:04:30 -2218.094976 0.0028 MDMin: 48 16:04:31 -2218.095023 0.0031 MDMin: 49 16:04:31 -2218.095060 0.0096 MDMin: 50 16:04:32 -2218.095064 0.0032 MDMin: 51 16:04:33 -2218.095080 0.0050 MDMin: 52 16:04:33 -2218.095086 0.0019 MDMin: 53 16:04:34 -2218.095097 0.0018 MDMin: 54 16:04:34 -2218.095114 0.0017 MDMin: 55 16:04:35 -2218.095134 0.0019 MDMin: 56 16:04:35 -2218.095150 0.0067 MDMin: 57 16:04:35 -2218.095152 0.0027 MDMin: 58 16:04:36 -2218.095159 0.0035 MDMin: 59 16:04:37 -2218.095160 0.0014 MDMin: 60 16:04:39 -2218.095166 0.0017 MDMin: 61 16:04:39 -2218.095171 0.0016 MDMin: 62 16:04:41 -2218.095175 0.0013 MDMin: 63 16:04:42 -2218.095179 0.0012 MDMin: 64 16:04:43 -2218.095183 0.0012 MDMin: 65 16:04:44 -2218.095188 0.0015 MDMin: 66 16:04:46 -2218.095191 0.0011 MDMin: 67 16:04:46 -2218.095194 0.0010 Optimization terminated successfully. Current function value: 2218.090408 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5919350219746775 Migration Energy: 0.8676564849261013 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:04:51 -3837.110475 2.1590 MDMin: 1 16:04:53 -3837.437707 1.4407 MDMin: 2 16:04:53 -3837.762964 0.3246 MDMin: 3 16:04:54 -3837.827420 0.3246 MDMin: 4 16:04:55 -3837.853789 0.1106 MDMin: 5 16:04:57 -3837.865215 0.0994 MDMin: 6 16:04:59 -3837.872932 0.0874 MDMin: 7 16:05:00 -3837.875469 0.1112 MDMin: 8 16:05:02 -3837.881290 0.0343 MDMin: 9 16:05:03 -3837.883585 0.0336 MDMin: 10 16:05:04 -3837.886041 0.0532 MDMin: 11 16:05:07 -3837.887511 0.0986 MDMin: 12 16:05:08 -3837.887906 0.0279 MDMin: 13 16:05:09 -3837.888792 0.0286 MDMin: 14 16:05:10 -3837.889573 0.0408 MDMin: 15 16:05:11 -3837.890067 0.0386 MDMin: 16 16:05:13 -3837.890462 0.0210 MDMin: 17 16:05:14 -3837.890914 0.0234 MDMin: 18 16:05:15 -3837.891354 0.0372 MDMin: 19 16:05:16 -3837.891666 0.0260 MDMin: 20 16:05:17 -3837.891911 0.0188 MDMin: 21 16:05:19 -3837.892199 0.0193 MDMin: 22 16:05:19 -3837.892501 0.0201 MDMin: 23 16:05:21 -3837.892727 0.0220 MDMin: 24 16:05:23 -3837.892894 0.0111 MDMin: 25 16:05:24 -3837.893094 0.0127 MDMin: 26 16:05:25 -3837.893319 0.0157 MDMin: 27 16:05:26 -3837.893493 0.0165 MDMin: 28 16:05:28 -3837.893612 0.0102 MDMin: 29 16:05:29 -3837.893755 0.0087 MDMin: 30 16:05:30 -3837.893925 0.0128 MDMin: 31 16:05:31 -3837.894065 0.0132 MDMin: 32 16:05:33 -3837.894151 0.0075 MDMin: 33 16:05:34 -3837.894254 0.0070 MDMin: 34 16:05:35 -3837.894382 0.0085 MDMin: 35 16:05:37 -3837.894495 0.0112 MDMin: 36 16:05:38 -3837.894562 0.0064 MDMin: 37 16:05:39 -3837.894634 0.0060 MDMin: 38 16:05:41 -3837.894728 0.0062 MDMin: 39 16:05:41 -3837.894819 0.0083 MDMin: 40 16:05:41 -3837.894875 0.0060 MDMin: 41 16:05:41 -3837.894923 0.0050 MDMin: 42 16:05:42 -3837.894990 0.0044 MDMin: 43 16:05:42 -3837.895065 0.0062 MDMin: 44 16:05:43 -3837.895116 0.0063 MDMin: 45 16:05:44 -3837.895148 0.0041 MDMin: 46 16:05:46 -3837.895195 0.0035 MDMin: 47 16:05:47 -3837.895257 0.0047 MDMin: 48 16:05:48 -3837.895308 0.0065 MDMin: 49 16:05:49 -3837.895330 0.0034 MDMin: 50 16:05:50 -3837.895362 0.0030 MDMin: 51 16:05:51 -3837.895408 0.0036 MDMin: 52 16:05:52 -3837.895452 0.0049 MDMin: 53 16:05:53 -3837.895471 0.0033 MDMin: 54 16:05:54 -3837.895489 0.0026 MDMin: 55 16:05:55 -3837.895518 0.0028 MDMin: 56 16:05:56 -3837.895552 0.0030 MDMin: 57 16:05:57 -3837.895576 0.0040 MDMin: 58 16:05:58 -3837.895585 0.0022 MDMin: 59 16:05:59 -3837.895605 0.0021 MDMin: 60 16:05:59 -3837.895635 0.0020 MDMin: 61 16:06:00 -3837.895671 0.0024 MDMin: 62 16:06:01 -3837.895695 0.0050 MDMin: 63 16:06:02 -3837.895699 0.0021 MDMin: 64 16:06:03 -3837.895712 0.0029 MDMin: 65 16:06:05 -3837.895717 0.0016 MDMin: 66 16:06:06 -3837.895729 0.0016 MDMin: 67 16:06:07 -3837.895746 0.0015 MDMin: 68 16:06:08 -3837.895767 0.0015 MDMin: 69 16:06:09 -3837.895782 0.0039 MDMin: 70 16:06:10 -3837.895784 0.0016 MDMin: 71 16:06:11 -3837.895792 0.0021 MDMin: 72 16:06:13 -3837.895795 0.0012 MDMin: 73 16:06:14 -3837.895802 0.0012 MDMin: 74 16:06:14 -3837.895812 0.0011 MDMin: 75 16:06:15 -3837.895821 0.0021 MDMin: 76 16:06:15 -3837.895824 0.0010 MDMin: 77 16:06:16 -3837.895828 0.0010 Optimization terminated successfully. Current function value: 3837.891025 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5918359102829527 Migration Energy: 0.8671391431207667 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8685638621184353, 1.5922659529096563] [5, 0.8676564849261013, 1.5919350219746775] [6, 0.8671391431207667, 1.5918359102829527] [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: [0.8685638621184353, 0.8676564849261013] Fitting Results: (array([0.86670448, 0.11900029]), 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: [0.8676564849261013, 0.8671391431207667] Fitting Results: (array([0.86642851, 0.15349702]), 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: [0.8685638621184353, 0.8676564849261013, 0.8671391431207667] Fitting Results: (array([0.86658311, 0.12777274]), array([4.12788923e-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: [1.5922659529096563, 1.5919350219746775] Fitting Results: (array([1.59158782, 0.04340078]), 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: [1.5919350219746775, 1.5918359102829527] Fitting Results: (array([1.59169977, 0.02940677]), 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: [1.5922659529096563, 1.5919350219746775, 1.5918359102829527] Fitting Results: (array([1.59163705, 0.03984213]), array([6.79292252e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8664285087727797, 0.0001545975126938659] Vacancy Formation Energy: [1.591699767849265, 6.27143340812264e-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" 0.8664285087727797 "source-unit" "eV" "source-std-uncert-value" 0.0001545975126938659 } "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" 3.5199999883770943 "source-unit" "angstrom" } "host-b" { "source-value" 3.5199999883770943 "source-unit" "angstrom" } "host-c" { "source-value" 3.5199999883770943 "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" 1.591699767849265 "source-unit" "eV" "source-std-uncert-value" 6.27143340812264e-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" 3.5199999883770943 "source-unit" "angstrom" } "host-b" { "source-value" 3.5199999883770943 "source-unit" "angstrom" } "host-c" { "source-value" 3.5199999883770943 "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" -17.800000000000917 "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" 3.5199999883770943 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5199999883770943 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5199999883770943 "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" ] } } ]