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: Pd EAM_Dynamo_ZhouBarteltSills_2021_PdHHe__MO_865505436319_000 fcc [3.637506820261479] 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 12:36:56 2208.165027 1.7753 MDMin: 1 12:36:57 2207.922509 1.3091 MDMin: 2 12:36:58 2207.608507 0.2827 MDMin: 3 12:36:59 2207.522258 0.1402 MDMin: 4 12:37:00 2207.505712 0.0731 MDMin: 5 12:37:00 2207.497336 0.0591 MDMin: 6 12:37:02 2207.492252 0.0488 MDMin: 7 12:37:02 2207.490364 0.0476 MDMin: 8 12:37:03 2207.488112 0.0312 MDMin: 9 12:37:04 2207.486543 0.0231 MDMin: 10 12:37:04 2207.485332 0.0218 MDMin: 11 12:37:05 2207.484435 0.0260 MDMin: 12 12:37:06 2207.483724 0.0223 MDMin: 13 12:37:07 2207.483322 0.0147 MDMin: 14 12:37:08 2207.482907 0.0139 MDMin: 15 12:37:08 2207.482481 0.0190 MDMin: 16 12:37:09 2207.482215 0.0170 MDMin: 17 12:37:10 2207.482082 0.0102 MDMin: 18 12:37:11 2207.481875 0.0101 MDMin: 19 12:37:12 2207.481639 0.0125 MDMin: 20 12:37:12 2207.481505 0.0148 MDMin: 21 12:37:13 2207.481444 0.0069 MDMin: 22 12:37:14 2207.481326 0.0062 MDMin: 23 12:37:15 2207.481172 0.0057 MDMin: 24 12:37:16 2207.481037 0.0116 MDMin: 25 12:37:17 2207.480996 0.0072 MDMin: 26 12:37:17 2207.480982 0.0044 MDMin: 27 12:37:18 2207.480942 0.0042 MDMin: 28 12:37:18 2207.480907 0.0052 MDMin: 29 12:37:19 2207.480871 0.0052 MDMin: 30 12:37:20 2207.480853 0.0030 MDMin: 31 12:37:21 2207.480832 0.0029 MDMin: 32 12:37:22 2207.480808 0.0035 MDMin: 33 12:37:22 2207.480792 0.0045 MDMin: 34 12:37:23 2207.480782 0.0024 MDMin: 35 12:37:24 2207.480770 0.0020 MDMin: 36 12:37:25 2207.480758 0.0032 MDMin: 37 12:37:26 2207.480750 0.0036 MDMin: 38 12:37:27 2207.480745 0.0016 MDMin: 39 12:37:28 2207.480738 0.0014 MDMin: 40 12:37:29 2207.480731 0.0028 MDMin: 41 12:37:30 2207.480724 0.0045 MDMin: 42 12:37:31 2207.480720 0.0018 MDMin: 43 12:37:32 2207.480715 0.0033 MDMin: 44 12:37:32 2207.480712 0.0054 MDMin: 45 12:37:33 2207.480706 0.0049 MDMin: 46 12:37:33 2207.480704 0.0018 MDMin: 47 12:37:34 2207.480699 0.0015 MDMin: 48 12:37:35 2207.480698 0.0026 MDMin: 49 12:37:36 2207.480695 0.0029 MDMin: 50 12:37:36 2207.480694 0.0031 MDMin: 51 12:37:36 2207.480691 0.0029 MDMin: 52 12:37:37 2207.480690 0.0029 MDMin: 53 12:37:38 2207.480688 0.0028 MDMin: 54 12:37:38 2207.480687 0.0027 MDMin: 55 12:37:39 2207.480685 0.0025 MDMin: 56 12:37:40 2207.480685 0.0025 MDMin: 57 12:37:40 2207.480683 0.0008 Optimization terminated successfully. Current function value: -2207.484553 Iterations: 15 Function evaluations: 30 Formation Energy: 2.014901495018421 Migration Energy: 0.7060117781397821 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:37:42 4317.820968 1.7749 MDMin: 1 12:37:42 4317.578489 1.3087 MDMin: 2 12:37:43 4317.264663 0.2822 MDMin: 3 12:37:44 4317.178568 0.1403 MDMin: 4 12:37:45 4317.161951 0.0731 MDMin: 5 12:37:46 4317.153351 0.0590 MDMin: 6 12:37:46 4317.147831 0.0501 MDMin: 7 12:37:48 4317.146250 0.0562 MDMin: 8 12:37:48 4317.143896 0.0368 MDMin: 9 12:37:49 4317.142152 0.0243 MDMin: 10 12:37:49 4317.140969 0.0225 MDMin: 11 12:37:50 4317.139964 0.0265 MDMin: 12 12:37:51 4317.139247 0.0264 MDMin: 13 12:37:52 4317.138821 0.0158 MDMin: 14 12:37:52 4317.138374 0.0149 MDMin: 15 12:37:53 4317.137883 0.0200 MDMin: 16 12:37:54 4317.137522 0.0205 MDMin: 17 12:37:54 4317.137312 0.0120 MDMin: 18 12:37:55 4317.137065 0.0111 MDMin: 19 12:37:55 4317.136770 0.0127 MDMin: 20 12:37:56 4317.136543 0.0153 MDMin: 21 12:37:57 4317.136413 0.0086 MDMin: 22 12:37:58 4317.136267 0.0079 MDMin: 23 12:37:58 4317.136082 0.0082 MDMin: 24 12:37:59 4317.135932 0.0110 MDMin: 25 12:38:00 4317.135841 0.0076 MDMin: 26 12:38:00 4317.135762 0.0062 MDMin: 27 12:38:01 4317.135655 0.0056 MDMin: 28 12:38:02 4317.135542 0.0076 MDMin: 29 12:38:02 4317.135474 0.0088 MDMin: 30 12:38:03 4317.135437 0.0045 MDMin: 31 12:38:03 4317.135373 0.0041 MDMin: 32 12:38:04 4317.135295 0.0044 MDMin: 33 12:38:04 4317.135221 0.0082 MDMin: 34 12:38:05 4317.135190 0.0046 MDMin: 35 12:38:06 4317.135176 0.0032 MDMin: 36 12:38:07 4317.135143 0.0027 MDMin: 37 12:38:07 4317.135103 0.0034 MDMin: 38 12:38:08 4317.135068 0.0062 MDMin: 39 12:38:08 4317.135051 0.0030 MDMin: 40 12:38:09 4317.135043 0.0022 MDMin: 41 12:38:10 4317.135025 0.0020 MDMin: 42 12:38:11 4317.135005 0.0030 MDMin: 43 12:38:12 4317.134983 0.0071 MDMin: 44 12:38:12 4317.134975 0.0190 MDMin: 45 12:38:12 4317.134941 0.0026 MDMin: 46 12:38:13 4317.134937 0.0027 MDMin: 47 12:38:14 4317.134931 0.0035 MDMin: 48 12:38:15 4317.134925 0.0053 MDMin: 49 12:38:16 4317.134919 0.0076 MDMin: 50 12:38:16 4317.134912 0.0028 MDMin: 51 12:38:17 4317.134910 0.0022 MDMin: 52 12:38:18 4317.134907 0.0028 MDMin: 53 12:38:18 4317.134904 0.0038 MDMin: 54 12:38:19 4317.134900 0.0036 MDMin: 55 12:38:20 4317.134898 0.0021 MDMin: 56 12:38:21 4317.134897 0.0024 MDMin: 57 12:38:22 4317.134894 0.0030 MDMin: 58 12:38:22 4317.134892 0.0032 MDMin: 59 12:38:23 4317.134890 0.0027 MDMin: 60 12:38:24 4317.134889 0.0024 MDMin: 61 12:38:25 4317.134888 0.0026 MDMin: 62 12:38:26 4317.134886 0.0027 MDMin: 63 12:38:26 4317.134885 0.0026 MDMin: 64 12:38:27 4317.134884 0.0025 MDMin: 65 12:38:27 4317.134883 0.0024 MDMin: 66 12:38:28 4317.134882 0.0006 Optimization terminated successfully. Current function value: -4317.138733 Iterations: 15 Function evaluations: 30 Formation Energy: 2.01477597664325 Migration Energy: 0.7041292630165117 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:38:34 7465.012682 1.7742 MDMin: 1 12:38:35 7464.770341 1.3081 MDMin: 2 12:38:36 7464.456647 0.2821 MDMin: 3 12:38:37 7464.370581 0.1402 MDMin: 4 12:38:37 7464.353982 0.0732 MDMin: 5 12:38:39 7464.345368 0.0589 MDMin: 6 12:38:40 7464.339812 0.0500 MDMin: 7 12:38:40 7464.338259 0.0562 MDMin: 8 12:38:41 7464.335878 0.0370 MDMin: 9 12:38:41 7464.334112 0.0244 MDMin: 10 12:38:42 7464.332927 0.0224 MDMin: 11 12:38:43 7464.331912 0.0261 MDMin: 12 12:38:44 7464.331166 0.0266 MDMin: 13 12:38:45 7464.330715 0.0162 MDMin: 14 12:38:46 7464.330264 0.0152 MDMin: 15 12:38:46 7464.329761 0.0200 MDMin: 16 12:38:47 7464.329372 0.0208 MDMin: 17 12:38:48 7464.329135 0.0138 MDMin: 18 12:38:49 7464.328880 0.0113 MDMin: 19 12:38:50 7464.328572 0.0128 MDMin: 20 12:38:51 7464.328317 0.0152 MDMin: 21 12:38:52 7464.328155 0.0094 MDMin: 22 12:38:53 7464.328001 0.0083 MDMin: 23 12:38:53 7464.327803 0.0080 MDMin: 24 12:38:54 7464.327613 0.0098 MDMin: 25 12:38:55 7464.327492 0.0088 MDMin: 26 12:38:56 7464.327402 0.0066 MDMin: 27 12:38:56 7464.327280 0.0062 MDMin: 28 12:38:57 7464.327142 0.0071 MDMin: 29 12:38:58 7464.327027 0.0088 MDMin: 30 12:38:58 7464.326974 0.0052 MDMin: 31 12:38:59 7464.326892 0.0050 MDMin: 32 12:39:00 7464.326789 0.0053 MDMin: 33 12:39:01 7464.326694 0.0071 MDMin: 34 12:39:01 7464.326653 0.0045 MDMin: 35 12:39:02 7464.326611 0.0040 MDMin: 36 12:39:03 7464.326550 0.0039 MDMin: 37 12:39:04 7464.326487 0.0049 MDMin: 38 12:39:05 7464.326441 0.0049 MDMin: 39 12:39:06 7464.326421 0.0031 MDMin: 40 12:39:06 7464.326382 0.0029 MDMin: 41 12:39:07 7464.326336 0.0046 MDMin: 42 12:39:08 7464.326273 0.0080 MDMin: 43 12:39:08 7464.326240 0.0103 MDMin: 44 12:39:09 7464.326222 0.0050 MDMin: 45 12:39:10 7464.326199 0.0027 MDMin: 46 12:39:11 7464.326182 0.0019 MDMin: 47 12:39:11 7464.326170 0.0027 MDMin: 48 12:39:12 7464.326156 0.0028 MDMin: 49 12:39:12 7464.326138 0.0039 MDMin: 50 12:39:13 7464.326126 0.0035 MDMin: 51 12:39:13 7464.326116 0.0017 MDMin: 52 12:39:13 7464.326107 0.0024 MDMin: 53 12:39:14 7464.326096 0.0031 MDMin: 54 12:39:14 7464.326083 0.0014 MDMin: 55 12:39:15 7464.326078 0.0022 MDMin: 56 12:39:15 7464.326071 0.0020 MDMin: 57 12:39:16 7464.326064 0.0029 MDMin: 58 12:39:16 7464.326056 0.0035 MDMin: 59 12:39:17 7464.326049 0.0030 MDMin: 60 12:39:17 7464.326045 0.0019 MDMin: 61 12:39:18 7464.326040 0.0025 MDMin: 62 12:39:18 7464.326035 0.0032 MDMin: 63 12:39:19 7464.326029 0.0034 MDMin: 64 12:39:19 7464.326025 0.0019 MDMin: 65 12:39:20 7464.326022 0.0022 MDMin: 66 12:39:20 7464.326019 0.0026 MDMin: 67 12:39:21 7464.326015 0.0031 MDMin: 68 12:39:22 7464.326012 0.0022 MDMin: 69 12:39:22 7464.326010 0.0019 MDMin: 70 12:39:23 7464.326007 0.0023 MDMin: 71 12:39:24 7464.326005 0.0028 MDMin: 72 12:39:24 7464.326002 0.0026 MDMin: 73 12:39:24 7464.326000 0.0020 MDMin: 74 12:39:25 7464.325998 0.0021 MDMin: 75 12:39:25 7464.325997 0.0025 MDMin: 76 12:39:26 7464.325994 0.0026 MDMin: 77 12:39:26 7464.325993 0.0022 MDMin: 78 12:39:27 7464.325991 0.0007 Optimization terminated successfully. Current function value: -7464.329836 Iterations: 15 Function evaluations: 30 Formation Energy: 2.014748064924788 Migration Energy: 0.7032406349708253 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7060117781397821, 2.014901495018421] [5, 0.7041292630165117, 2.01477597664325] [6, 0.7032406349708253, 2.014748064924788] [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: [0.7060117781397821, 0.7041292630165117] Fitting Results: (array([0.70215417, 0.24688723]), 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: [0.7041292630165117, 0.7032406349708253] Fitting Results: (array([0.70201999, 0.26365887]), 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: [0.7060117781397821, 0.7041292630165117, 0.7032406349708253] Fitting Results: (array([0.70209515, 0.25115222]), array([9.75715651e-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: [2.014901495018421, 2.01477597664325] Fitting Results: (array([2.01464429, 0.01646143]), 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: [2.01477597664325, 2.014748064924788] Fitting Results: (array([2.01470972, 0.0082815 ]), 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: [2.014901495018421, 2.01477597664325, 2.014748064924788] Fitting Results: (array([2.01467307, 0.01438129]), array([2.32097803e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7020199920509268, 7.516231025661568e-05] Vacancy Formation Energy: [2.0147097246521763, 3.665844167732857e-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" 0.7020199920509268 "source-unit" "eV" "source-std-uncert-value" 7.516231025661568e-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" 3.637506820261479 "source-unit" "angstrom" } "host-b" { "source-value" 3.637506820261479 "source-unit" "angstrom" } "host-c" { "source-value" 3.637506820261479 "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" [ "Pd" ] } } { "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" 2.0147097246521763 "source-unit" "eV" "source-std-uncert-value" 3.665844167732857e-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" 3.637506820261479 "source-unit" "angstrom" } "host-b" { "source-value" 3.637506820261479 "source-unit" "angstrom" } "host-c" { "source-value" 3.637506820261479 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 34.58452768030732 "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" 3.637506820261479 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.637506820261479 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.637506820261479 "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" [ "Pd" ] } } ]