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_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000 fcc [3.524220451712608] 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 16:02:56 -1133.722167 2.8326 MDMin: 1 16:02:56 -1134.244578 1.6216 MDMin: 2 16:02:57 -1134.527450 0.7053 MDMin: 3 16:02:57 -1134.600197 0.2905 MDMin: 4 16:02:57 -1134.635602 0.3752 MDMin: 5 16:02:58 -1134.651940 0.1777 MDMin: 6 16:02:59 -1134.664858 0.0945 MDMin: 7 16:02:59 -1134.672663 0.1413 MDMin: 8 16:03:00 -1134.678107 0.0677 MDMin: 9 16:03:01 -1134.681858 0.0642 MDMin: 10 16:03:01 -1134.685019 0.0502 MDMin: 11 16:03:01 -1134.687294 0.0770 MDMin: 12 16:03:02 -1134.689142 0.0562 MDMin: 13 16:03:02 -1134.690284 0.0500 MDMin: 14 16:03:03 -1134.691339 0.0536 MDMin: 15 16:03:05 -1134.692182 0.0590 MDMin: 16 16:03:05 -1134.692666 0.0335 MDMin: 17 16:03:07 -1134.693133 0.0250 MDMin: 18 16:03:07 -1134.693655 0.0365 MDMin: 19 16:03:09 -1134.694062 0.0669 MDMin: 20 16:03:09 -1134.694266 0.0361 MDMin: 21 16:03:10 -1134.694461 0.0206 MDMin: 22 16:03:11 -1134.694694 0.0223 MDMin: 23 16:03:12 -1134.694899 0.0268 MDMin: 24 16:03:13 -1134.695019 0.0210 MDMin: 25 16:03:14 -1134.695119 0.0145 MDMin: 26 16:03:15 -1134.695233 0.0207 MDMin: 27 16:03:16 -1134.695328 0.0279 MDMin: 28 16:03:17 -1134.695383 0.0160 MDMin: 29 16:03:18 -1134.695439 0.0119 MDMin: 30 16:03:19 -1134.695507 0.0157 MDMin: 31 16:03:19 -1134.695563 0.0206 MDMin: 32 16:03:20 -1134.695593 0.0098 MDMin: 33 16:03:21 -1134.695625 0.0075 MDMin: 34 16:03:21 -1134.695664 0.0106 MDMin: 35 16:03:22 -1134.695696 0.0147 MDMin: 36 16:03:22 -1134.695711 0.0058 MDMin: 37 16:03:23 -1134.695729 0.0048 MDMin: 38 16:03:23 -1134.695751 0.0073 MDMin: 39 16:03:24 -1134.695768 0.0108 MDMin: 40 16:03:25 -1134.695775 0.0031 MDMin: 41 16:03:26 -1134.695785 0.0030 MDMin: 42 16:03:27 -1134.695797 0.0052 MDMin: 43 16:03:27 -1134.695806 0.0082 MDMin: 44 16:03:27 -1134.695810 0.0014 MDMin: 45 16:03:28 -1134.695815 0.0014 MDMin: 46 16:03:29 -1134.695822 0.0030 MDMin: 47 16:03:30 -1134.695828 0.0072 MDMin: 48 16:03:30 -1134.695829 0.0010 Optimization terminated successfully. Current function value: 1134.695303 Iterations: 14 Function evaluations: 28 Formation Energy: 1.422677387210797 Migration Energy: 0.9263659093110164 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:03:32 -2221.716915 2.8339 MDMin: 1 16:03:32 -2222.239686 1.6215 MDMin: 2 16:03:34 -2222.522420 0.7063 MDMin: 3 16:03:35 -2222.595264 0.2909 MDMin: 4 16:03:36 -2222.630636 0.3757 MDMin: 5 16:03:36 -2222.646992 0.1787 MDMin: 6 16:03:38 -2222.659992 0.0952 MDMin: 7 16:03:38 -2222.667819 0.1418 MDMin: 8 16:03:39 -2222.673273 0.0673 MDMin: 9 16:03:39 -2222.677050 0.0646 MDMin: 10 16:03:41 -2222.680293 0.0502 MDMin: 11 16:03:42 -2222.682712 0.0780 MDMin: 12 16:03:43 -2222.684703 0.0598 MDMin: 13 16:03:44 -2222.686012 0.0533 MDMin: 14 16:03:45 -2222.687240 0.0568 MDMin: 15 16:03:45 -2222.688294 0.0635 MDMin: 16 16:03:46 -2222.688952 0.0414 MDMin: 17 16:03:47 -2222.689558 0.0290 MDMin: 18 16:03:48 -2222.690260 0.0378 MDMin: 19 16:03:49 -2222.690885 0.0741 MDMin: 20 16:03:50 -2222.691245 0.0550 MDMin: 21 16:03:51 -2222.691538 0.0269 MDMin: 22 16:03:52 -2222.691907 0.0252 MDMin: 23 16:03:52 -2222.692286 0.0318 MDMin: 24 16:03:54 -2222.692543 0.0343 MDMin: 25 16:03:54 -2222.692724 0.0195 MDMin: 26 16:03:56 -2222.692944 0.0252 MDMin: 27 16:03:57 -2222.693168 0.0390 MDMin: 28 16:03:58 -2222.693316 0.0344 MDMin: 29 16:03:59 -2222.693429 0.0174 MDMin: 30 16:04:00 -2222.693579 0.0199 MDMin: 31 16:04:01 -2222.693744 0.0317 MDMin: 32 16:04:02 -2222.693851 0.0297 MDMin: 33 16:04:02 -2222.693920 0.0104 MDMin: 34 16:04:04 -2222.694023 0.0120 MDMin: 35 16:04:05 -2222.694146 0.0229 MDMin: 36 16:04:05 -2222.694227 0.0285 MDMin: 37 16:04:06 -2222.694264 0.0042 MDMin: 38 16:04:07 -2222.694333 0.0048 MDMin: 39 16:04:08 -2222.694429 0.0114 MDMin: 40 16:04:09 -2222.694508 0.0304 MDMin: 41 16:04:10 -2222.694529 0.0032 MDMin: 42 16:04:11 -2222.694564 0.0036 MDMin: 43 16:04:12 -2222.694614 0.0072 MDMin: 44 16:04:13 -2222.694661 0.0196 MDMin: 45 16:04:15 -2222.694676 0.0068 MDMin: 46 16:04:15 -2222.694688 0.0025 MDMin: 47 16:04:15 -2222.694711 0.0026 MDMin: 48 16:04:16 -2222.694740 0.0071 MDMin: 49 16:04:17 -2222.694761 0.0163 MDMin: 50 16:04:19 -2222.694766 0.0020 MDMin: 51 16:04:19 -2222.694780 0.0033 MDMin: 52 16:04:20 -2222.694795 0.0080 MDMin: 53 16:04:22 -2222.694802 0.0084 MDMin: 54 16:04:22 -2222.694805 0.0016 MDMin: 55 16:04:23 -2222.694813 0.0020 MDMin: 56 16:04:24 -2222.694822 0.0051 MDMin: 57 16:04:24 -2222.694828 0.0082 MDMin: 58 16:04:25 -2222.694829 0.0013 MDMin: 59 16:04:26 -2222.694834 0.0019 MDMin: 60 16:04:28 -2222.694840 0.0046 MDMin: 61 16:04:29 -2222.694842 0.0054 MDMin: 62 16:04:30 -2222.694843 0.0010 MDMin: 63 16:04:30 -2222.694846 0.0012 MDMin: 64 16:04:30 -2222.694850 0.0031 MDMin: 65 16:04:31 -2222.694852 0.0051 MDMin: 66 16:04:32 -2222.694852 0.0010 Optimization terminated successfully. Current function value: 2222.694164 Iterations: 14 Function evaluations: 28 Formation Energy: 1.4224726132815704 Migration Energy: 0.9230844150065423 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:04:36 -3844.791994 2.8340 MDMin: 1 16:04:37 -3845.314819 1.6215 MDMin: 2 16:04:38 -3845.597483 0.7066 MDMin: 3 16:04:39 -3845.670342 0.2910 MDMin: 4 16:04:40 -3845.705670 0.3758 MDMin: 5 16:04:41 -3845.721977 0.1795 MDMin: 6 16:04:42 -3845.734958 0.0954 MDMin: 7 16:04:43 -3845.742800 0.1412 MDMin: 8 16:04:44 -3845.748264 0.0677 MDMin: 9 16:04:45 -3845.752065 0.0653 MDMin: 10 16:04:46 -3845.755304 0.0507 MDMin: 11 16:04:48 -3845.757718 0.0777 MDMin: 12 16:04:48 -3845.759707 0.0595 MDMin: 13 16:04:49 -3845.761027 0.0540 MDMin: 14 16:04:49 -3845.762263 0.0573 MDMin: 15 16:04:50 -3845.763324 0.0633 MDMin: 16 16:04:50 -3845.764003 0.0418 MDMin: 17 16:04:50 -3845.764636 0.0298 MDMin: 18 16:04:50 -3845.765368 0.0385 MDMin: 19 16:04:50 -3845.766030 0.0748 MDMin: 20 16:04:51 -3845.766428 0.0575 MDMin: 21 16:04:51 -3845.766752 0.0288 MDMin: 22 16:04:51 -3845.767159 0.0262 MDMin: 23 16:04:52 -3845.767585 0.0336 MDMin: 24 16:04:53 -3845.767889 0.0380 MDMin: 25 16:04:54 -3845.768108 0.0227 MDMin: 26 16:04:54 -3845.768368 0.0283 MDMin: 27 16:04:55 -3845.768640 0.0417 MDMin: 28 16:04:57 -3845.768835 0.0393 MDMin: 29 16:04:59 -3845.768986 0.0218 MDMin: 30 16:05:00 -3845.769179 0.0237 MDMin: 31 16:05:01 -3845.769392 0.0347 MDMin: 32 16:05:02 -3845.769547 0.0343 MDMin: 33 16:05:03 -3845.769654 0.0158 MDMin: 34 16:05:04 -3845.769797 0.0167 MDMin: 35 16:05:05 -3845.769965 0.0270 MDMin: 36 16:05:06 -3845.770089 0.0311 MDMin: 37 16:05:07 -3845.770161 0.0110 MDMin: 38 16:05:07 -3845.770265 0.0115 MDMin: 39 16:05:08 -3845.770397 0.0207 MDMin: 40 16:05:09 -3845.770497 0.0294 MDMin: 41 16:05:10 -3845.770546 0.0075 MDMin: 42 16:05:11 -3845.770620 0.0078 MDMin: 43 16:05:12 -3845.770721 0.0154 MDMin: 44 16:05:13 -3845.770803 0.0273 MDMin: 45 16:05:15 -3845.770836 0.0060 MDMin: 46 16:05:16 -3845.770886 0.0058 MDMin: 47 16:05:17 -3845.770957 0.0114 MDMin: 48 16:05:18 -3845.771020 0.0228 MDMin: 49 16:05:20 -3845.771045 0.0070 MDMin: 50 16:05:21 -3845.771075 0.0049 MDMin: 51 16:05:22 -3845.771120 0.0082 MDMin: 52 16:05:24 -3845.771165 0.0166 MDMin: 53 16:05:25 -3845.771187 0.0100 MDMin: 54 16:05:26 -3845.771204 0.0031 MDMin: 55 16:05:26 -3845.771232 0.0042 MDMin: 56 16:05:27 -3845.771269 0.0099 MDMin: 57 16:05:28 -3845.771294 0.0160 MDMin: 58 16:05:29 -3845.771303 0.0016 MDMin: 59 16:05:30 -3845.771323 0.0016 MDMin: 60 16:05:31 -3845.771353 0.0014 MDMin: 61 16:05:32 -3845.771388 0.0023 MDMin: 62 16:05:32 -3845.771424 0.0137 MDMin: 63 16:05:33 -3845.771433 0.0177 MDMin: 64 16:05:33 -3845.771435 0.0053 MDMin: 65 16:05:34 -3845.771445 0.0090 MDMin: 66 16:05:35 -3845.771449 0.0032 MDMin: 67 16:05:36 -3845.771454 0.0023 MDMin: 68 16:05:37 -3845.771462 0.0040 MDMin: 69 16:05:38 -3845.771469 0.0071 MDMin: 70 16:05:39 -3845.771472 0.0038 MDMin: 71 16:05:40 -3845.771475 0.0018 MDMin: 72 16:05:41 -3845.771480 0.0026 MDMin: 73 16:05:42 -3845.771486 0.0051 MDMin: 74 16:05:43 -3845.771489 0.0051 MDMin: 75 16:05:44 -3845.771491 0.0010 MDMin: 76 16:05:44 -3845.771494 0.0010 MDMin: 77 16:05:46 -3845.771499 0.0025 MDMin: 78 16:05:47 -3845.771503 0.0068 MDMin: 79 16:05:48 -3845.771504 0.0014 MDMin: 80 16:05:49 -3845.771506 0.0010 MDMin: 81 16:05:50 -3845.771508 0.0018 MDMin: 82 16:05:51 -3845.771511 0.0045 MDMin: 83 16:05:52 -3845.771512 0.0034 MDMin: 84 16:05:53 -3845.771513 0.0007 Optimization terminated successfully. Current function value: 3845.770779 Iterations: 14 Function evaluations: 28 Formation Energy: 1.4224197588582683 Migration Energy: 0.9215899903178979 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9263659093110164, 1.422677387210797] [5, 0.9230844150065423, 1.4224726132815704] [6, 0.9215899903178979, 1.4224197588582683] [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: [0.9263659093110164, 0.9230844150065423] Fitting Results: (array([0.91964154, 0.43035991]), 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: [0.9230844150065423, 0.9215899903178979] Fitting Results: (array([0.91953721, 0.44340073]), 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: [0.9263659093110164, 0.9230844150065423, 0.9215899903178979] Fitting Results: (array([0.91959565, 0.43367616]), array([5.8990508e-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: [1.422677387210797, 1.4224726132815704] Fitting Results: (array([1.42225777, 0.0268556 ]), 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: [1.4224726132815704, 1.4224197588582683] Fitting Results: (array([1.42234716, 0.01568208]), 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: [1.422677387210797, 1.4224726132815704, 1.4224197588582683] Fitting Results: (array([1.42229708, 0.0240142 ]), array([4.33063735e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9195372091521777, 5.844260325416073e-05] Vacancy Formation Energy: [1.4223471566284576, 5.0074243066910995e-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" 0.9195372091521777 "source-unit" "eV" "source-std-uncert-value" 5.844260325416073e-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" 3.524220451712608 "source-unit" "angstrom" } "host-b" { "source-value" 3.524220451712608 "source-unit" "angstrom" } "host-c" { "source-value" 3.524220451712608 "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" 1.4223471566284576 "source-unit" "eV" "source-std-uncert-value" 5.0074243066910995e-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" 3.524220451712608 "source-unit" "angstrom" } "host-b" { "source-value" 3.524220451712608 "source-unit" "angstrom" } "host-c" { "source-value" 3.524220451712608 "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" -17.835989749315523 "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" 3.524220451712608 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.524220451712608 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.524220451712608 "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" ] } } ]