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 Sim_LAMMPS_ADP_XuWangQian_2022_NiPd__SM_559286646876_000 fcc [3.523999392986298] 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 16:16:00 -1128.844128 2.3870 MDMin: 1 16:16:04 -1129.224749 1.4972 MDMin: 2 16:16:06 -1129.546119 0.3582 MDMin: 3 16:16:10 -1129.606852 0.3036 MDMin: 4 16:16:13 -1129.630712 0.1485 MDMin: 5 16:16:15 -1129.642458 0.1371 MDMin: 6 16:16:18 -1129.649362 0.0793 MDMin: 7 16:16:21 -1129.653788 0.0785 MDMin: 8 16:16:25 -1129.656883 0.0806 MDMin: 9 16:16:28 -1129.658932 0.0589 MDMin: 10 16:16:31 -1129.660345 0.0566 MDMin: 11 16:16:36 -1129.661435 0.0751 MDMin: 12 16:16:40 -1129.662232 0.0637 MDMin: 13 16:16:43 -1129.662829 0.0563 MDMin: 14 16:16:48 -1129.663353 0.0512 MDMin: 15 16:16:52 -1129.663826 0.0459 MDMin: 16 16:16:56 -1129.664216 0.0456 MDMin: 17 16:17:01 -1129.664534 0.0347 MDMin: 18 16:17:07 -1129.664827 0.0320 MDMin: 19 16:17:14 -1129.665102 0.0285 MDMin: 20 16:17:19 -1129.665331 0.0266 MDMin: 21 16:17:25 -1129.665515 0.0221 MDMin: 22 16:17:33 -1129.665685 0.0159 MDMin: 23 16:17:40 -1129.665846 0.0192 MDMin: 24 16:17:42 -1129.665981 0.0156 MDMin: 25 16:17:45 -1129.666084 0.0134 MDMin: 26 16:17:50 -1129.666180 0.0092 MDMin: 27 16:17:57 -1129.666274 0.0111 MDMin: 28 16:18:03 -1129.666352 0.0104 MDMin: 29 16:18:09 -1129.666410 0.0077 MDMin: 30 16:18:13 -1129.666463 0.0067 MDMin: 31 16:18:19 -1129.666517 0.0063 MDMin: 32 16:18:24 -1129.666564 0.0080 MDMin: 33 16:18:30 -1129.666596 0.0049 MDMin: 34 16:18:36 -1129.666625 0.0045 MDMin: 35 16:18:39 -1129.666657 0.0042 MDMin: 36 16:18:44 -1129.666685 0.0058 MDMin: 37 16:18:51 -1129.666704 0.0037 MDMin: 38 16:18:56 -1129.666720 0.0031 MDMin: 39 16:19:02 -1129.666739 0.0029 MDMin: 40 16:19:04 -1129.666757 0.0042 MDMin: 41 16:19:06 -1129.666769 0.0031 MDMin: 42 16:19:12 -1129.666777 0.0022 MDMin: 43 16:19:17 -1129.666788 0.0020 MDMin: 44 16:19:22 -1129.666801 0.0029 MDMin: 45 16:19:27 -1129.666810 0.0027 MDMin: 46 16:19:32 -1129.666814 0.0015 MDMin: 47 16:19:39 -1129.666821 0.0014 MDMin: 48 16:19:46 -1129.666831 0.0015 MDMin: 49 16:19:51 -1129.666840 0.0026 MDMin: 50 16:19:58 -1129.666843 0.0010 Optimization terminated successfully. Current function value: 1129.661985 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5366149932951885 Migration Energy: 1.0014009589272064 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:20:24 -2212.204026 2.3871 MDMin: 1 16:20:30 -2212.584686 1.4968 MDMin: 2 16:20:33 -2212.905922 0.3581 MDMin: 3 16:20:37 -2212.966617 0.3034 MDMin: 4 16:20:43 -2212.990434 0.1486 MDMin: 5 16:20:44 -2213.002165 0.1366 MDMin: 6 16:20:47 -2213.009000 0.0793 MDMin: 7 16:20:52 -2213.013337 0.0783 MDMin: 8 16:20:57 -2213.016350 0.0790 MDMin: 9 16:21:01 -2213.018340 0.0581 MDMin: 10 16:21:06 -2213.019738 0.0552 MDMin: 11 16:21:11 -2213.020838 0.0746 MDMin: 12 16:21:12 -2213.021658 0.0643 MDMin: 13 16:21:13 -2213.022287 0.0572 MDMin: 14 16:21:15 -2213.022850 0.0528 MDMin: 15 16:21:19 -2213.023370 0.0482 MDMin: 16 16:21:21 -2213.023814 0.0483 MDMin: 17 16:21:23 -2213.024188 0.0379 MDMin: 18 16:21:28 -2213.024539 0.0357 MDMin: 19 16:21:32 -2213.024878 0.0319 MDMin: 20 16:21:37 -2213.025175 0.0310 MDMin: 21 16:21:42 -2213.025423 0.0271 MDMin: 22 16:21:45 -2213.025654 0.0201 MDMin: 23 16:21:49 -2213.025881 0.0237 MDMin: 24 16:21:53 -2213.026081 0.0203 MDMin: 25 16:21:57 -2213.026245 0.0187 MDMin: 26 16:22:01 -2213.026394 0.0128 MDMin: 27 16:22:05 -2213.026543 0.0150 MDMin: 28 16:22:09 -2213.026678 0.0147 MDMin: 29 16:22:13 -2213.026786 0.0123 MDMin: 30 16:22:17 -2213.026882 0.0107 MDMin: 31 16:22:21 -2213.026979 0.0092 MDMin: 32 16:22:25 -2213.027071 0.0120 MDMin: 33 16:22:28 -2213.027143 0.0093 MDMin: 34 16:22:31 -2213.027204 0.0082 MDMin: 35 16:22:35 -2213.027267 0.0067 MDMin: 36 16:22:38 -2213.027330 0.0090 MDMin: 37 16:22:40 -2213.027380 0.0075 MDMin: 38 16:22:43 -2213.027419 0.0060 MDMin: 39 16:22:47 -2213.027459 0.0045 MDMin: 40 16:22:50 -2213.027502 0.0063 MDMin: 41 16:22:54 -2213.027538 0.0059 MDMin: 42 16:22:55 -2213.027563 0.0044 MDMin: 43 16:22:57 -2213.027589 0.0032 MDMin: 44 16:23:00 -2213.027618 0.0043 MDMin: 45 16:23:04 -2213.027643 0.0045 MDMin: 46 16:23:08 -2213.027660 0.0034 MDMin: 47 16:23:12 -2213.027677 0.0025 MDMin: 48 16:23:15 -2213.027696 0.0028 MDMin: 49 16:23:18 -2213.027715 0.0033 MDMin: 50 16:23:20 -2213.027728 0.0028 MDMin: 51 16:23:21 -2213.027738 0.0020 MDMin: 52 16:23:23 -2213.027750 0.0020 MDMin: 53 16:23:26 -2213.027765 0.0023 MDMin: 54 16:23:27 -2213.027775 0.0026 MDMin: 55 16:23:29 -2213.027781 0.0015 MDMin: 56 16:23:30 -2213.027790 0.0015 MDMin: 57 16:23:31 -2213.027801 0.0015 MDMin: 58 16:23:32 -2213.027810 0.0023 MDMin: 59 16:23:33 -2213.027815 0.0012 MDMin: 60 16:23:35 -2213.027820 0.0012 MDMin: 61 16:23:38 -2213.027828 0.0011 MDMin: 62 16:23:41 -2213.027836 0.0016 MDMin: 63 16:23:44 -2213.027840 0.0010 Optimization terminated successfully. Current function value: 2213.022936 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5362839306030764 Migration Energy: 1.000781631954851 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:24:00 -3828.363619 2.3880 MDMin: 1 16:24:01 -3828.744527 1.4971 MDMin: 2 16:24:03 -3829.065764 0.3585 MDMin: 3 16:24:06 -3829.126505 0.3031 MDMin: 4 16:24:08 -3829.150336 0.1489 MDMin: 5 16:24:11 -3829.162068 0.1371 MDMin: 6 16:24:13 -3829.168922 0.0791 MDMin: 7 16:24:14 -3829.173263 0.0778 MDMin: 8 16:24:15 -3829.176272 0.0792 MDMin: 9 16:24:17 -3829.178259 0.0584 MDMin: 10 16:24:17 -3829.179637 0.0545 MDMin: 11 16:24:18 -3829.180722 0.0734 MDMin: 12 16:24:19 -3829.181536 0.0640 MDMin: 13 16:24:20 -3829.182156 0.0568 MDMin: 14 16:24:21 -3829.182709 0.0521 MDMin: 15 16:24:23 -3829.183222 0.0476 MDMin: 16 16:24:25 -3829.183665 0.0479 MDMin: 17 16:24:27 -3829.184038 0.0379 MDMin: 18 16:24:28 -3829.184388 0.0356 MDMin: 19 16:24:30 -3829.184731 0.0318 MDMin: 20 16:24:31 -3829.185037 0.0315 MDMin: 21 16:24:32 -3829.185295 0.0279 MDMin: 22 16:24:34 -3829.185535 0.0207 MDMin: 23 16:24:37 -3829.185774 0.0244 MDMin: 24 16:24:39 -3829.185992 0.0213 MDMin: 25 16:24:41 -3829.186174 0.0204 MDMin: 26 16:24:42 -3829.186339 0.0140 MDMin: 27 16:24:45 -3829.186506 0.0162 MDMin: 28 16:24:47 -3829.186664 0.0161 MDMin: 29 16:24:49 -3829.186795 0.0143 MDMin: 30 16:24:50 -3829.186909 0.0125 MDMin: 31 16:24:51 -3829.187026 0.0106 MDMin: 32 16:24:52 -3829.187141 0.0139 MDMin: 33 16:24:53 -3829.187238 0.0118 MDMin: 34 16:24:55 -3829.187319 0.0105 MDMin: 35 16:24:55 -3829.187401 0.0083 MDMin: 36 16:24:57 -3829.187485 0.0109 MDMin: 37 16:24:58 -3829.187558 0.0101 MDMin: 38 16:24:59 -3829.187617 0.0086 MDMin: 39 16:25:00 -3829.187674 0.0063 MDMin: 40 16:25:00 -3829.187735 0.0081 MDMin: 41 16:25:01 -3829.187791 0.0081 MDMin: 42 16:25:02 -3829.187834 0.0071 MDMin: 43 16:25:04 -3829.187874 0.0047 MDMin: 44 16:25:06 -3829.187918 0.0057 MDMin: 45 16:25:08 -3829.187961 0.0062 MDMin: 46 16:25:10 -3829.187995 0.0060 MDMin: 47 16:25:11 -3829.188022 0.0035 MDMin: 48 16:25:13 -3829.188053 0.0040 MDMin: 49 16:25:16 -3829.188086 0.0044 MDMin: 50 16:25:18 -3829.188113 0.0051 MDMin: 51 16:25:19 -3829.188133 0.0028 MDMin: 52 16:25:20 -3829.188154 0.0028 MDMin: 53 16:25:22 -3829.188179 0.0031 MDMin: 54 16:25:23 -3829.188201 0.0041 MDMin: 55 16:25:24 -3829.188216 0.0024 MDMin: 56 16:25:27 -3829.188231 0.0022 MDMin: 57 16:25:29 -3829.188249 0.0020 MDMin: 58 16:25:30 -3829.188267 0.0031 MDMin: 59 16:25:31 -3829.188280 0.0023 MDMin: 60 16:25:32 -3829.188289 0.0017 MDMin: 61 16:25:33 -3829.188302 0.0016 MDMin: 62 16:25:33 -3829.188317 0.0021 MDMin: 63 16:25:34 -3829.188328 0.0023 MDMin: 64 16:25:35 -3829.188335 0.0014 MDMin: 65 16:25:36 -3829.188344 0.0013 MDMin: 66 16:25:38 -3829.188356 0.0015 MDMin: 67 16:25:39 -3829.188366 0.0020 MDMin: 68 16:25:40 -3829.188372 0.0013 MDMin: 69 16:25:41 -3829.188378 0.0011 MDMin: 70 16:25:42 -3829.188386 0.0011 MDMin: 71 16:25:43 -3829.188395 0.0014 MDMin: 72 16:25:44 -3829.188401 0.0013 MDMin: 73 16:25:44 -3829.188404 0.0009 Optimization terminated successfully. Current function value: 3829.183473 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5361516228131222 Migration Energy: 1.0003778283885367 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.0014009589272064, 1.5366149932951885] [5, 1.000781631954851, 1.5362839306030764] [6, 1.0003778283885367, 1.5361516228131222] [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: [1.0014009589272064, 1.000781631954851] Fitting Results: (array([1.00013185, 0.08122321]), 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: [1.000781631954851, 1.0003778283885367] Fitting Results: (array([0.99982315, 0.11980985]), 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: [1.0014009589272064, 1.000781631954851, 1.0003778283885367] Fitting Results: (array([0.99999608, 0.09103571]), array([5.16471139e-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: [1.5366149932951885, 1.5362839306030764] Fitting Results: (array([1.53593659, 0.04341806]), 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: [1.5362839306030764, 1.5361516228131222] Fitting Results: (array([1.53596988, 0.03925616]), 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: [1.5366149932951885, 1.5362839306030764, 1.5361516228131222] Fitting Results: (array([1.53595123, 0.0423597 ]), array([6.00835418e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9998231531600832, 0.00017292648492850393] Vacancy Formation Energy: [1.5359698813434048, 1.865160663738763e-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" 0.9998231531600832 "source-unit" "eV" "source-std-uncert-value" 0.00017292648492850393 } "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" 3.523999392986298 "source-unit" "angstrom" } "host-b" { "source-value" 3.523999392986298 "source-unit" "angstrom" } "host-c" { "source-value" 3.523999392986298 "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" 1.5359698813434048 "source-unit" "eV" "source-std-uncert-value" 1.865160663738763e-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" 3.523999392986298 "source-unit" "angstrom" } "host-b" { "source-value" 3.523999392986298 "source-unit" "angstrom" } "host-c" { "source-value" 3.523999392986298 "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" -17.760000011133716 "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" 3.523999392986298 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.523999392986298 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.523999392986298 "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" ] } } ]