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_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 fcc [3.523954182863236] 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 -1127.101091 1.8386 MDMin: 1 16:07:20 -1127.351336 1.2868 MDMin: 2 16:07:20 -1127.635971 0.2369 MDMin: 3 16:07:21 -1127.698534 0.1692 MDMin: 4 16:07:21 -1127.713562 0.0596 MDMin: 5 16:07:21 -1127.720968 0.0425 MDMin: 6 16:07:21 -1127.726462 0.0347 MDMin: 7 16:07:21 -1127.727774 0.0699 MDMin: 8 16:07:21 -1127.729662 0.0359 MDMin: 9 16:07:21 -1127.730664 0.0244 MDMin: 10 16:07:22 -1127.731288 0.0151 MDMin: 11 16:07:22 -1127.731910 0.0142 MDMin: 12 16:07:22 -1127.732512 0.0210 MDMin: 13 16:07:23 -1127.732855 0.0323 MDMin: 14 16:07:23 -1127.733036 0.0107 MDMin: 15 16:07:23 -1127.733236 0.0099 MDMin: 16 16:07:24 -1127.733435 0.0179 MDMin: 17 16:07:25 -1127.733551 0.0186 MDMin: 18 16:07:25 -1127.733601 0.0062 MDMin: 19 16:07:26 -1127.733683 0.0063 MDMin: 20 16:07:26 -1127.733778 0.0097 MDMin: 21 16:07:27 -1127.733842 0.0133 MDMin: 22 16:07:27 -1127.733862 0.0037 MDMin: 23 16:07:28 -1127.733900 0.0035 MDMin: 24 16:07:28 -1127.733955 0.0041 MDMin: 25 16:07:29 -1127.734003 0.0084 MDMin: 26 16:07:29 -1127.734014 0.0029 MDMin: 27 16:07:30 -1127.734026 0.0023 MDMin: 28 16:07:30 -1127.734045 0.0023 MDMin: 29 16:07:31 -1127.734065 0.0033 MDMin: 30 16:07:31 -1127.734075 0.0039 MDMin: 31 16:07:32 -1127.734079 0.0016 MDMin: 32 16:07:32 -1127.734088 0.0017 MDMin: 33 16:07:33 -1127.734098 0.0022 MDMin: 34 16:07:33 -1127.734104 0.0023 MDMin: 35 16:07:34 -1127.734107 0.0012 MDMin: 36 16:07:34 -1127.734113 0.0018 MDMin: 37 16:07:35 -1127.734119 0.0024 MDMin: 38 16:07:35 -1127.734126 0.0020 MDMin: 39 16:07:35 -1127.734129 0.0012 MDMin: 40 16:07:36 -1127.734131 0.0017 MDMin: 41 16:07:36 -1127.734134 0.0015 MDMin: 42 16:07:36 -1127.734138 0.0022 MDMin: 43 16:07:36 -1127.734141 0.0029 MDMin: 44 16:07:37 -1127.734145 0.0007 Optimization terminated successfully. Current function value: 1127.730418 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7332342735448947 Migration Energy: 0.721785168738279 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:07:38 -2208.533602 1.8385 MDMin: 1 16:07:39 -2208.783844 1.2866 MDMin: 2 16:07:40 -2209.068406 0.2366 MDMin: 3 16:07:41 -2209.130883 0.1693 MDMin: 4 16:07:42 -2209.145930 0.0598 MDMin: 5 16:07:43 -2209.153406 0.0428 MDMin: 6 16:07:44 -2209.158980 0.0352 MDMin: 7 16:07:44 -2209.160869 0.0743 MDMin: 8 16:07:45 -2209.162182 0.0374 MDMin: 9 16:07:46 -2209.163151 0.0252 MDMin: 10 16:07:47 -2209.163735 0.0150 MDMin: 11 16:07:47 -2209.164402 0.0140 MDMin: 12 16:07:48 -2209.165103 0.0219 MDMin: 13 16:07:49 -2209.165577 0.0359 MDMin: 14 16:07:50 -2209.165757 0.0119 MDMin: 15 16:07:51 -2209.165995 0.0127 MDMin: 16 16:07:51 -2209.166245 0.0237 MDMin: 17 16:07:52 -2209.166427 0.0249 MDMin: 18 16:07:53 -2209.166510 0.0076 MDMin: 19 16:07:54 -2209.166634 0.0083 MDMin: 20 16:07:55 -2209.166788 0.0116 MDMin: 21 16:07:55 -2209.166907 0.0162 MDMin: 22 16:07:56 -2209.166957 0.0053 MDMin: 23 16:07:56 -2209.167028 0.0047 MDMin: 24 16:07:57 -2209.167119 0.0058 MDMin: 25 16:07:58 -2209.167202 0.0088 MDMin: 26 16:07:59 -2209.167239 0.0047 MDMin: 27 16:07:59 -2209.167272 0.0036 MDMin: 28 16:08:00 -2209.167322 0.0035 MDMin: 29 16:08:00 -2209.167378 0.0056 MDMin: 30 16:08:01 -2209.167416 0.0077 MDMin: 31 16:08:02 -2209.167430 0.0025 MDMin: 32 16:08:02 -2209.167459 0.0023 MDMin: 33 16:08:03 -2209.167497 0.0023 MDMin: 34 16:08:04 -2209.167538 0.0032 MDMin: 35 16:08:05 -2209.167570 0.0080 MDMin: 36 16:08:06 -2209.167574 0.0035 MDMin: 37 16:08:07 -2209.167587 0.0043 MDMin: 38 16:08:07 -2209.167590 0.0019 MDMin: 39 16:08:08 -2209.167600 0.0020 MDMin: 40 16:08:08 -2209.167608 0.0020 MDMin: 41 16:08:09 -2209.167616 0.0019 MDMin: 42 16:08:10 -2209.167623 0.0018 MDMin: 43 16:08:10 -2209.167629 0.0018 MDMin: 44 16:08:11 -2209.167636 0.0017 MDMin: 45 16:08:11 -2209.167640 0.0016 MDMin: 46 16:08:11 -2209.167646 0.0015 MDMin: 47 16:08:12 -2209.167650 0.0016 MDMin: 48 16:08:13 -2209.167655 0.0016 MDMin: 49 16:08:13 -2209.167659 0.0016 MDMin: 50 16:08:13 -2209.167662 0.0016 MDMin: 51 16:08:13 -2209.167666 0.0016 MDMin: 52 16:08:13 -2209.167669 0.0016 MDMin: 53 16:08:13 -2209.167672 0.0016 MDMin: 54 16:08:13 -2209.167675 0.0016 MDMin: 55 16:08:13 -2209.167678 0.0015 MDMin: 56 16:08:14 -2209.167680 0.0015 MDMin: 57 16:08:14 -2209.167683 0.0015 MDMin: 58 16:08:14 -2209.167685 0.0015 MDMin: 59 16:08:14 -2209.167687 0.0015 MDMin: 60 16:08:15 -2209.167689 0.0007 Optimization terminated successfully. Current function value: 2209.163947 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7329794728452725 Migration Energy: 0.7208520894446337 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:08:17 -3821.818257 1.8378 MDMin: 1 16:08:18 -3822.068397 1.2861 MDMin: 2 16:08:19 -3822.352808 0.2362 MDMin: 3 16:08:19 -3822.415211 0.1691 MDMin: 4 16:08:20 -3822.430239 0.0599 MDMin: 5 16:08:21 -3822.437731 0.0429 MDMin: 6 16:08:21 -3822.443323 0.0353 MDMin: 7 16:08:22 -3822.445204 0.0745 MDMin: 8 16:08:22 -3822.446497 0.0381 MDMin: 9 16:08:23 -3822.447459 0.0251 MDMin: 10 16:08:23 -3822.448032 0.0148 MDMin: 11 16:08:24 -3822.448697 0.0139 MDMin: 12 16:08:25 -3822.449405 0.0214 MDMin: 13 16:08:26 -3822.449885 0.0379 MDMin: 14 16:08:27 -3822.450077 0.0126 MDMin: 15 16:08:27 -3822.450321 0.0131 MDMin: 16 16:08:28 -3822.450593 0.0235 MDMin: 17 16:08:29 -3822.450790 0.0247 MDMin: 18 16:08:30 -3822.450887 0.0085 MDMin: 19 16:08:31 -3822.451020 0.0092 MDMin: 20 16:08:31 -3822.451186 0.0115 MDMin: 21 16:08:32 -3822.451319 0.0162 MDMin: 22 16:08:33 -3822.451387 0.0069 MDMin: 23 16:08:34 -3822.451469 0.0051 MDMin: 24 16:08:35 -3822.451578 0.0063 MDMin: 25 16:08:35 -3822.451683 0.0084 MDMin: 26 16:08:36 -3822.451739 0.0055 MDMin: 27 16:08:37 -3822.451782 0.0040 MDMin: 28 16:08:38 -3822.451850 0.0039 MDMin: 29 16:08:39 -3822.451930 0.0048 MDMin: 30 16:08:39 -3822.451986 0.0064 MDMin: 31 16:08:40 -3822.452012 0.0031 MDMin: 32 16:08:41 -3822.452056 0.0030 MDMin: 33 16:08:42 -3822.452116 0.0032 MDMin: 34 16:08:43 -3822.452175 0.0052 MDMin: 35 16:08:44 -3822.452199 0.0037 MDMin: 36 16:08:45 -3822.452214 0.0023 MDMin: 37 16:08:45 -3822.452242 0.0021 MDMin: 38 16:08:46 -3822.452282 0.0026 MDMin: 39 16:08:47 -3822.452332 0.0032 MDMin: 40 16:08:48 -3822.452373 0.0059 MDMin: 41 16:08:49 -3822.452397 0.0062 MDMin: 42 16:08:50 -3822.452406 0.0035 MDMin: 43 16:08:50 -3822.452421 0.0029 MDMin: 44 16:08:51 -3822.452426 0.0022 MDMin: 45 16:08:52 -3822.452438 0.0019 MDMin: 46 16:08:52 -3822.452453 0.0025 MDMin: 47 16:08:53 -3822.452466 0.0029 MDMin: 48 16:08:54 -3822.452473 0.0014 MDMin: 49 16:08:55 -3822.452479 0.0015 MDMin: 50 16:08:55 -3822.452487 0.0018 MDMin: 51 16:08:56 -3822.452496 0.0022 MDMin: 52 16:08:57 -3822.452503 0.0016 MDMin: 53 16:08:58 -3822.452506 0.0012 MDMin: 54 16:08:59 -3822.452511 0.0016 MDMin: 55 16:08:59 -3822.452519 0.0021 MDMin: 56 16:09:00 -3822.452526 0.0027 MDMin: 57 16:09:01 -3822.452530 0.0009 Optimization terminated successfully. Current function value: 3822.448787 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7328902390518124 Migration Energy: 0.7204126861461191 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.721785168738279, 1.7332342735448947] [5, 0.7208520894446337, 1.7329794728452725] [6, 0.7204126861461191, 1.7328902390518124] [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: [0.721785168738279, 0.7208520894446337] Fitting Results: (array([0.71987312, 0.12237105]), 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: [0.7208520894446337, 0.7204126861461191] Fitting Results: (array([0.71980911, 0.13037241]), 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: [0.721785168738279, 0.7208520894446337, 0.7204126861461191] Fitting Results: (array([0.71984497, 0.12440578]), array([2.22074619e-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: [1.7332342735448947, 1.7329794728452725] Fitting Results: (array([1.73271214, 0.03341649]), 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: [1.7329794728452725, 1.7328902390518124] Fitting Results: (array([1.73276767, 0.02647596]), 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: [1.7332342735448947, 1.7329794728452725, 1.7328902390518124] Fitting Results: (array([1.73273656, 0.03165152]), array([1.67092408e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.719809110186621, 3.585815560058769e-05] Vacancy Formation Energy: [1.7327676651596968, 3.110404299788705e-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" 0.719809110186621 "source-unit" "eV" "source-std-uncert-value" 3.585815560058769e-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" 3.523954182863236 "source-unit" "angstrom" } "host-b" { "source-value" 3.523954182863236 "source-unit" "angstrom" } "host-c" { "source-value" 3.523954182863236 "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" 1.7327676651596968 "source-unit" "eV" "source-std-uncert-value" 3.110404299788705e-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" 3.523954182863236 "source-unit" "angstrom" } "host-b" { "source-value" 3.523954182863236 "source-unit" "angstrom" } "host-c" { "source-value" 3.523954182863236 "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" -17.728399024646077 "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" 3.523954182863236 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.523954182863236 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.523954182863236 "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" ] } } ]