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_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_000 fcc [3.5199998259544394] 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 16:02:52 -1131.099457 2.8204 MDMin: 1 16:02:54 -1131.602449 1.5553 MDMin: 2 16:02:55 -1131.905347 0.4518 MDMin: 3 16:02:56 -1131.968588 0.2105 MDMin: 4 16:02:57 -1132.006317 0.2195 MDMin: 5 16:02:57 -1132.022410 0.1605 MDMin: 6 16:02:58 -1132.032841 0.0894 MDMin: 7 16:02:59 -1132.038911 0.0556 MDMin: 8 16:03:00 -1132.044560 0.0768 MDMin: 9 16:03:01 -1132.047833 0.1076 MDMin: 10 16:03:02 -1132.051189 0.0579 MDMin: 11 16:03:04 -1132.052957 0.0613 MDMin: 12 16:03:05 -1132.054770 0.0699 MDMin: 13 16:03:06 -1132.056017 0.0907 MDMin: 14 16:03:08 -1132.056779 0.0501 MDMin: 15 16:03:09 -1132.057701 0.0513 MDMin: 16 16:03:10 -1132.058673 0.0794 MDMin: 17 16:03:10 -1132.059331 0.0727 MDMin: 18 16:03:11 -1132.059763 0.0360 MDMin: 19 16:03:13 -1132.060328 0.0308 MDMin: 20 16:03:14 -1132.060965 0.0499 MDMin: 21 16:03:15 -1132.061401 0.0473 MDMin: 22 16:03:16 -1132.061662 0.0181 MDMin: 23 16:03:16 -1132.062036 0.0186 MDMin: 24 16:03:18 -1132.062489 0.0303 MDMin: 25 16:03:19 -1132.062797 0.0370 MDMin: 26 16:03:19 -1132.062937 0.0125 MDMin: 27 16:03:20 -1132.063183 0.0124 MDMin: 28 16:03:21 -1132.063513 0.0146 MDMin: 29 16:03:21 -1132.063768 0.0299 MDMin: 30 16:03:23 -1132.063838 0.0093 MDMin: 31 16:03:24 -1132.063987 0.0086 MDMin: 32 16:03:25 -1132.064195 0.0084 MDMin: 33 16:03:26 -1132.064416 0.0179 MDMin: 34 16:03:28 -1132.064496 0.0240 MDMin: 35 16:03:29 -1132.064516 0.0097 MDMin: 36 16:03:30 -1132.064585 0.0126 MDMin: 37 16:03:31 -1132.064622 0.0070 MDMin: 38 16:03:33 -1132.064660 0.0053 MDMin: 39 16:03:34 -1132.064710 0.0065 MDMin: 40 16:03:35 -1132.064757 0.0094 MDMin: 41 16:03:36 -1132.064782 0.0058 MDMin: 42 16:03:37 -1132.064803 0.0041 MDMin: 43 16:03:39 -1132.064833 0.0042 MDMin: 44 16:03:40 -1132.064866 0.0062 MDMin: 45 16:03:40 -1132.064885 0.0056 MDMin: 46 16:03:41 -1132.064895 0.0032 MDMin: 47 16:03:42 -1132.064914 0.0040 MDMin: 48 16:03:42 -1132.064940 0.0040 MDMin: 49 16:03:43 -1132.064963 0.0058 MDMin: 50 16:03:45 -1132.064970 0.0023 MDMin: 51 16:03:46 -1132.064977 0.0023 MDMin: 52 16:03:47 -1132.064989 0.0020 MDMin: 53 16:03:48 -1132.065003 0.0036 MDMin: 54 16:03:49 -1132.065010 0.0037 MDMin: 55 16:03:52 -1132.065012 0.0027 MDMin: 56 16:03:54 -1132.065019 0.0018 MDMin: 57 16:03:56 -1132.065028 0.0032 MDMin: 58 16:03:57 -1132.065034 0.0032 MDMin: 59 16:03:59 -1132.065036 0.0017 MDMin: 60 16:04:00 -1132.065042 0.0013 MDMin: 61 16:04:02 -1132.065049 0.0014 MDMin: 62 16:04:04 -1132.065055 0.0028 MDMin: 63 16:04:05 -1132.065056 0.0010 Optimization terminated successfully. Current function value: 1132.059388 Iterations: 15 Function evaluations: 30 Formation Energy: 1.631597478914955 Migration Energy: 1.0590153550483592 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:04:08 -2216.899715 2.8196 MDMin: 1 16:04:09 -2217.402456 1.5545 MDMin: 2 16:04:10 -2217.705063 0.4516 MDMin: 3 16:04:11 -2217.768216 0.2106 MDMin: 4 16:04:12 -2217.805899 0.2200 MDMin: 5 16:04:15 -2217.822058 0.1601 MDMin: 6 16:04:16 -2217.832343 0.0906 MDMin: 7 16:04:17 -2217.838164 0.0559 MDMin: 8 16:04:18 -2217.843417 0.0762 MDMin: 9 16:04:21 -2217.846414 0.1018 MDMin: 10 16:04:22 -2217.849500 0.0539 MDMin: 11 16:04:23 -2217.851180 0.0594 MDMin: 12 16:04:24 -2217.852907 0.0690 MDMin: 13 16:04:25 -2217.854080 0.0876 MDMin: 14 16:04:27 -2217.854819 0.0487 MDMin: 15 16:04:29 -2217.855742 0.0512 MDMin: 16 16:04:30 -2217.856738 0.0810 MDMin: 17 16:04:32 -2217.857430 0.0763 MDMin: 18 16:04:33 -2217.857894 0.0392 MDMin: 19 16:04:35 -2217.858506 0.0337 MDMin: 20 16:04:36 -2217.859220 0.0546 MDMin: 21 16:04:37 -2217.859746 0.0560 MDMin: 22 16:04:38 -2217.860069 0.0220 MDMin: 23 16:04:39 -2217.860509 0.0239 MDMin: 24 16:04:41 -2217.861054 0.0342 MDMin: 25 16:04:41 -2217.861469 0.0457 MDMin: 26 16:04:43 -2217.861687 0.0136 MDMin: 27 16:04:44 -2217.861997 0.0146 MDMin: 28 16:04:45 -2217.862404 0.0203 MDMin: 29 16:04:46 -2217.862732 0.0327 MDMin: 30 16:04:47 -2217.862880 0.0115 MDMin: 31 16:04:47 -2217.863093 0.0114 MDMin: 32 16:04:48 -2217.863385 0.0150 MDMin: 33 16:04:49 -2217.863637 0.0236 MDMin: 34 16:04:51 -2217.863746 0.0100 MDMin: 35 16:04:52 -2217.863882 0.0093 MDMin: 36 16:04:53 -2217.864076 0.0110 MDMin: 37 16:04:54 -2217.864262 0.0178 MDMin: 38 16:04:55 -2217.864353 0.0106 MDMin: 39 16:04:56 -2217.864432 0.0076 MDMin: 40 16:04:57 -2217.864556 0.0077 MDMin: 41 16:04:59 -2217.864702 0.0111 MDMin: 42 16:05:00 -2217.864793 0.0137 MDMin: 43 16:05:02 -2217.864835 0.0061 MDMin: 44 16:05:03 -2217.864921 0.0058 MDMin: 45 16:05:04 -2217.865045 0.0056 MDMin: 46 16:05:05 -2217.865179 0.0103 MDMin: 47 16:05:06 -2217.865229 0.0100 MDMin: 48 16:05:07 -2217.865244 0.0049 MDMin: 49 16:05:08 -2217.865296 0.0053 MDMin: 50 16:05:10 -2217.865344 0.0058 MDMin: 51 16:05:11 -2217.865375 0.0049 MDMin: 52 16:05:12 -2217.865405 0.0042 MDMin: 53 16:05:14 -2217.865442 0.0044 MDMin: 54 16:05:15 -2217.865479 0.0049 MDMin: 55 16:05:16 -2217.865504 0.0043 MDMin: 56 16:05:17 -2217.865524 0.0037 MDMin: 57 16:05:19 -2217.865551 0.0036 MDMin: 58 16:05:20 -2217.865581 0.0040 MDMin: 59 16:05:21 -2217.865602 0.0038 MDMin: 60 16:05:23 -2217.865615 0.0030 MDMin: 61 16:05:24 -2217.865634 0.0030 MDMin: 62 16:05:25 -2217.865658 0.0031 MDMin: 63 16:05:26 -2217.865676 0.0038 MDMin: 64 16:05:27 -2217.865685 0.0035 MDMin: 65 16:05:27 -2217.865699 0.0025 MDMin: 66 16:05:27 -2217.865718 0.0033 MDMin: 67 16:05:28 -2217.865734 0.0036 MDMin: 68 16:05:29 -2217.865741 0.0024 MDMin: 69 16:05:31 -2217.865750 0.0021 MDMin: 70 16:05:32 -2217.865762 0.0021 MDMin: 71 16:05:33 -2217.865775 0.0028 MDMin: 72 16:05:34 -2217.865781 0.0019 MDMin: 73 16:05:34 -2217.865786 0.0018 MDMin: 74 16:05:35 -2217.865794 0.0017 MDMin: 75 16:05:36 -2217.865805 0.0018 MDMin: 76 16:05:37 -2217.865813 0.0026 MDMin: 77 16:05:38 -2217.865816 0.0015 MDMin: 78 16:05:38 -2217.865822 0.0015 MDMin: 79 16:05:39 -2217.865831 0.0014 MDMin: 80 16:05:40 -2217.865843 0.0012 MDMin: 81 16:05:41 -2217.865856 0.0022 MDMin: 82 16:05:42 -2217.865860 0.0018 MDMin: 83 16:05:43 -2217.865861 0.0010 Optimization terminated successfully. Current function value: 2217.860157 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6314189354957307 Migration Energy: 1.0584260748591987 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:05:45 -3836.700201 2.8187 MDMin: 1 16:05:46 -3837.202682 1.5541 MDMin: 2 16:05:47 -3837.505094 0.4515 MDMin: 3 16:05:47 -3837.568156 0.2107 MDMin: 4 16:05:48 -3837.605799 0.2203 MDMin: 5 16:05:49 -3837.621936 0.1599 MDMin: 6 16:05:50 -3837.632228 0.0908 MDMin: 7 16:05:50 -3837.638066 0.0559 MDMin: 8 16:05:51 -3837.643306 0.0765 MDMin: 9 16:05:52 -3837.646242 0.1013 MDMin: 10 16:05:53 -3837.649292 0.0515 MDMin: 11 16:05:53 -3837.650947 0.0586 MDMin: 12 16:05:54 -3837.652619 0.0686 MDMin: 13 16:05:55 -3837.653701 0.0842 MDMin: 14 16:05:56 -3837.654385 0.0448 MDMin: 15 16:05:58 -3837.655267 0.0488 MDMin: 16 16:05:59 -3837.656214 0.0801 MDMin: 17 16:06:00 -3837.656847 0.0731 MDMin: 18 16:06:01 -3837.657267 0.0353 MDMin: 19 16:06:02 -3837.657848 0.0319 MDMin: 20 16:06:03 -3837.658534 0.0532 MDMin: 21 16:06:04 -3837.659029 0.0562 MDMin: 22 16:06:05 -3837.659321 0.0195 MDMin: 23 16:06:07 -3837.659743 0.0220 MDMin: 24 16:06:08 -3837.660284 0.0330 MDMin: 25 16:06:08 -3837.660700 0.0481 MDMin: 26 16:06:10 -3837.660903 0.0124 MDMin: 27 16:06:10 -3837.661208 0.0134 MDMin: 28 16:06:11 -3837.661623 0.0193 MDMin: 29 16:06:13 -3837.661974 0.0347 MDMin: 30 16:06:13 -3837.662127 0.0110 MDMin: 31 16:06:14 -3837.662335 0.0107 MDMin: 32 16:06:15 -3837.662631 0.0152 MDMin: 33 16:06:16 -3837.662910 0.0249 MDMin: 34 16:06:17 -3837.663044 0.0137 MDMin: 35 16:06:18 -3837.663175 0.0087 MDMin: 36 16:06:19 -3837.663375 0.0104 MDMin: 37 16:06:20 -3837.663603 0.0176 MDMin: 38 16:06:21 -3837.663744 0.0186 MDMin: 39 16:06:22 -3837.663822 0.0070 MDMin: 40 16:06:23 -3837.663966 0.0070 MDMin: 41 16:06:24 -3837.664169 0.0085 MDMin: 42 16:06:25 -3837.664354 0.0214 MDMin: 43 16:06:26 -3837.664417 0.0062 MDMin: 44 16:06:27 -3837.664495 0.0060 MDMin: 45 16:06:28 -3837.664617 0.0059 MDMin: 46 16:06:28 -3837.664753 0.0124 MDMin: 47 16:06:29 -3837.664826 0.0105 MDMin: 48 16:06:30 -3837.664865 0.0048 MDMin: 49 16:06:31 -3837.664947 0.0047 MDMin: 50 16:06:32 -3837.665069 0.0047 MDMin: 51 16:06:32 -3837.665212 0.0076 MDMin: 52 16:06:33 -3837.665285 0.0134 MDMin: 53 16:06:33 -3837.665301 0.0050 MDMin: 54 16:06:34 -3837.665360 0.0068 MDMin: 55 16:06:35 -3837.665393 0.0043 MDMin: 56 16:06:36 -3837.665430 0.0037 MDMin: 57 16:06:37 -3837.665480 0.0042 MDMin: 58 16:06:38 -3837.665530 0.0054 MDMin: 59 16:06:39 -3837.665560 0.0042 MDMin: 60 16:06:40 -3837.665585 0.0035 MDMin: 61 16:06:41 -3837.665622 0.0035 MDMin: 62 16:06:42 -3837.665665 0.0039 MDMin: 63 16:06:42 -3837.665695 0.0045 MDMin: 64 16:06:43 -3837.665712 0.0029 MDMin: 65 16:06:44 -3837.665740 0.0029 MDMin: 66 16:06:45 -3837.665777 0.0028 MDMin: 67 16:06:46 -3837.665808 0.0047 MDMin: 68 16:06:46 -3837.665822 0.0026 MDMin: 69 16:06:47 -3837.665841 0.0032 MDMin: 70 16:06:48 -3837.665868 0.0032 MDMin: 71 16:06:49 -3837.665894 0.0037 MDMin: 72 16:06:49 -3837.665907 0.0030 MDMin: 73 16:06:50 -3837.665919 0.0023 MDMin: 74 16:06:50 -3837.665937 0.0022 MDMin: 75 16:06:51 -3837.665960 0.0030 MDMin: 76 16:06:52 -3837.665976 0.0032 MDMin: 77 16:06:53 -3837.665983 0.0020 MDMin: 78 16:06:54 -3837.665996 0.0019 MDMin: 79 16:06:54 -3837.666017 0.0019 MDMin: 80 16:06:55 -3837.666039 0.0033 MDMin: 81 16:06:56 -3837.666049 0.0030 MDMin: 82 16:06:56 -3837.666052 0.0017 MDMin: 83 16:06:57 -3837.666062 0.0017 MDMin: 84 16:06:57 -3837.666072 0.0020 MDMin: 85 16:06:58 -3837.666080 0.0017 MDMin: 86 16:06:58 -3837.666085 0.0016 MDMin: 87 16:06:59 -3837.666093 0.0015 MDMin: 88 16:06:59 -3837.666103 0.0016 MDMin: 89 16:07:00 -3837.666110 0.0018 MDMin: 90 16:07:01 -3837.666114 0.0014 MDMin: 91 16:07:01 -3837.666120 0.0014 MDMin: 92 16:07:02 -3837.666128 0.0014 MDMin: 93 16:07:03 -3837.666135 0.0017 MDMin: 94 16:07:04 -3837.666139 0.0012 MDMin: 95 16:07:04 -3837.666143 0.0012 MDMin: 96 16:07:04 -3837.666150 0.0012 MDMin: 97 16:07:05 -3837.666156 0.0015 MDMin: 98 16:07:05 -3837.666160 0.0011 MDMin: 99 16:07:06 -3837.666163 0.0011 MDMin: 100 16:07:06 -3837.666168 0.0011 MDMin: 101 16:07:07 -3837.666174 0.0011 MDMin: 102 16:07:07 -3837.666177 0.0011 MDMin: 103 16:07:07 -3837.666180 0.0010 Optimization terminated successfully. Current function value: 3837.660451 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6313606892299504 Migration Energy: 1.0581914063191107 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.0590153550483592, 1.631597478914955] [5, 1.0584260748591987, 1.6314189354957307] [6, 1.0581914063191107, 1.6313606892299504] [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: [1.0590153550483592, 1.0584260748591987] Fitting Results: (array([1.05780781, 0.07728265]), 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: [1.0584260748591987, 1.0581914063191107] Fitting Results: (array([1.05786906, 0.06962693]), 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: [1.0590153550483592, 1.0584260748591987, 1.0581914063191107] Fitting Results: (array([1.05783475, 0.07533581]), array([2.0330311e-10]), 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: [1.631597478914955, 1.6314189354957307] Fitting Results: (array([1.63123161, 0.02341553]), 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: [1.6314189354957307, 1.6313606892299504] Fitting Results: (array([1.63128068, 0.01728186]), 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: [1.631597478914955, 1.6314189354957307, 1.6313606892299504] Fitting Results: (array([1.63125319, 0.02185575]), array([1.30500788e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.057869059423386, 3.430919243196939e-05] Vacancy Formation Energy: [1.63128068062311, 2.7488120855290177e-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" 1.057869059423386 "source-unit" "eV" "source-std-uncert-value" 3.430919243196939e-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" 3.5199998259544394 "source-unit" "angstrom" } "host-b" { "source-value" 3.5199998259544394 "source-unit" "angstrom" } "host-c" { "source-value" 3.5199998259544394 "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" 1.63128068062311 "source-unit" "eV" "source-std-uncert-value" 2.7488120855290177e-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" 3.5199998259544394 "source-unit" "angstrom" } "host-b" { "source-value" 3.5199998259544394 "source-unit" "angstrom" } "host-c" { "source-value" 3.5199998259544394 "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" -17.80000001430952 "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" 3.5199998259544394 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5199998259544394 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5199998259544394 "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" ] } } ]