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: Al Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 fcc [4.025435209274292] 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 16:44:24 -860.261494 1.3930 MDMin: 1 16:44:25 -860.403569 1.1090 MDMin: 2 16:44:25 -860.632136 0.4531 MDMin: 3 16:44:26 -860.723972 0.1273 MDMin: 4 16:44:27 -860.746665 0.1190 MDMin: 5 16:44:28 -860.755948 0.0524 MDMin: 6 16:44:30 -860.761322 0.0479 MDMin: 7 16:44:32 -860.765045 0.0321 MDMin: 8 16:44:34 -860.767645 0.0357 MDMin: 9 16:44:36 -860.769331 0.0309 MDMin: 10 16:44:38 -860.770249 0.0194 MDMin: 11 16:44:39 -860.770903 0.0169 MDMin: 12 16:44:41 -860.771559 0.0158 MDMin: 13 16:44:42 -860.772150 0.0158 MDMin: 14 16:44:43 -860.772569 0.0160 MDMin: 15 16:44:43 -860.772840 0.0119 MDMin: 16 16:44:44 -860.773111 0.0105 MDMin: 17 16:44:46 -860.773403 0.0104 MDMin: 18 16:44:47 -860.773678 0.0133 MDMin: 19 16:44:49 -860.773865 0.0137 MDMin: 20 16:44:50 -860.773970 0.0076 MDMin: 21 16:44:52 -860.774090 0.0074 MDMin: 22 16:44:53 -860.774230 0.0064 MDMin: 23 16:44:55 -860.774372 0.0073 MDMin: 24 16:44:57 -860.774470 0.0091 MDMin: 25 16:44:58 -860.774510 0.0045 MDMin: 26 16:44:59 -860.774564 0.0042 MDMin: 27 16:45:00 -860.774633 0.0038 MDMin: 28 16:45:02 -860.774709 0.0036 MDMin: 29 16:45:03 -860.774778 0.0053 MDMin: 30 16:45:05 -860.774804 0.0051 MDMin: 31 16:45:06 -860.774811 0.0031 MDMin: 32 16:45:08 -860.774826 0.0029 MDMin: 33 16:45:11 -860.774846 0.0029 MDMin: 34 16:45:13 -860.774869 0.0027 MDMin: 35 16:45:15 -860.774894 0.0023 MDMin: 36 16:45:18 -860.774912 0.0034 MDMin: 37 16:45:21 -860.774916 0.0017 MDMin: 38 16:45:22 -860.774924 0.0015 MDMin: 39 16:45:24 -860.774935 0.0013 MDMin: 40 16:45:26 -860.774946 0.0012 MDMin: 41 16:45:28 -860.774955 0.0021 MDMin: 42 16:45:31 -860.774958 0.0009 Optimization terminated successfully. Current function value: 860.771963 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7344209359206388 Migration Energy: 0.6499773182659965 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:45:51 -1685.226439 1.3936 MDMin: 1 16:45:56 -1685.368632 1.1093 MDMin: 2 16:46:01 -1685.597291 0.4528 MDMin: 3 16:46:05 -1685.689085 0.1272 MDMin: 4 16:46:07 -1685.711776 0.1189 MDMin: 5 16:46:08 -1685.721166 0.0525 MDMin: 6 16:46:13 -1685.726676 0.0482 MDMin: 7 16:46:20 -1685.730534 0.0331 MDMin: 8 16:46:25 -1685.733253 0.0367 MDMin: 9 16:46:29 -1685.735044 0.0337 MDMin: 10 16:46:33 -1685.736043 0.0222 MDMin: 11 16:46:37 -1685.736756 0.0202 MDMin: 12 16:46:42 -1685.737465 0.0173 MDMin: 13 16:46:46 -1685.738115 0.0192 MDMin: 14 16:46:51 -1685.738603 0.0207 MDMin: 15 16:46:55 -1685.738947 0.0130 MDMin: 16 16:46:59 -1685.739281 0.0116 MDMin: 17 16:47:04 -1685.739640 0.0112 MDMin: 18 16:47:07 -1685.739989 0.0117 MDMin: 19 16:47:08 -1685.740258 0.0134 MDMin: 20 16:47:12 -1685.740432 0.0085 MDMin: 21 16:47:16 -1685.740601 0.0074 MDMin: 22 16:47:21 -1685.740794 0.0072 MDMin: 23 16:47:27 -1685.740993 0.0085 MDMin: 24 16:47:29 -1685.741157 0.0109 MDMin: 25 16:47:34 -1685.741252 0.0067 MDMin: 26 16:47:37 -1685.741338 0.0057 MDMin: 27 16:47:40 -1685.741440 0.0049 MDMin: 28 16:47:45 -1685.741553 0.0054 MDMin: 29 16:47:49 -1685.741658 0.0070 MDMin: 30 16:47:52 -1685.741723 0.0070 MDMin: 31 16:47:52 -1685.741762 0.0039 MDMin: 32 16:47:53 -1685.741811 0.0037 MDMin: 33 16:47:54 -1685.741872 0.0033 MDMin: 34 16:47:55 -1685.741939 0.0038 MDMin: 35 16:47:56 -1685.741997 0.0062 MDMin: 36 16:47:58 -1685.742021 0.0036 MDMin: 37 16:47:59 -1685.742037 0.0025 MDMin: 38 16:48:02 -1685.742059 0.0024 MDMin: 39 16:48:03 -1685.742089 0.0022 MDMin: 40 16:48:04 -1685.742124 0.0022 MDMin: 41 16:48:05 -1685.742157 0.0032 MDMin: 42 16:48:06 -1685.742175 0.0051 MDMin: 43 16:48:07 -1685.742178 0.0031 MDMin: 44 16:48:07 -1685.742186 0.0014 MDMin: 45 16:48:08 -1685.742195 0.0014 MDMin: 46 16:48:09 -1685.742207 0.0015 MDMin: 47 16:48:10 -1685.742219 0.0016 MDMin: 48 16:48:10 -1685.742233 0.0020 MDMin: 49 16:48:11 -1685.742240 0.0019 MDMin: 50 16:48:15 -1685.742243 0.0010 Optimization terminated successfully. Current function value: 1685.739241 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7342210758381498 Migration Energy: 0.648201968971307 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:48:36 -2915.912645 1.3929 MDMin: 1 16:48:40 -2916.054723 1.1088 MDMin: 2 16:48:41 -2916.283235 0.4526 MDMin: 3 16:48:44 -2916.375033 0.1271 MDMin: 4 16:48:48 -2916.397720 0.1190 MDMin: 5 16:48:53 -2916.407091 0.0526 MDMin: 6 16:48:57 -2916.412600 0.0480 MDMin: 7 16:49:00 -2916.416487 0.0330 MDMin: 8 16:49:05 -2916.419253 0.0367 MDMin: 9 16:49:08 -2916.421081 0.0344 MDMin: 10 16:49:13 -2916.422111 0.0228 MDMin: 11 16:49:14 -2916.422837 0.0209 MDMin: 12 16:49:18 -2916.423563 0.0179 MDMin: 13 16:49:23 -2916.424233 0.0198 MDMin: 14 16:49:27 -2916.424744 0.0219 MDMin: 15 16:49:31 -2916.425107 0.0138 MDMin: 16 16:49:34 -2916.425457 0.0121 MDMin: 17 16:49:34 -2916.425834 0.0117 MDMin: 18 16:49:36 -2916.426206 0.0120 MDMin: 19 16:49:39 -2916.426502 0.0139 MDMin: 20 16:49:44 -2916.426698 0.0092 MDMin: 21 16:49:47 -2916.426885 0.0077 MDMin: 22 16:49:51 -2916.427096 0.0076 MDMin: 23 16:49:55 -2916.427319 0.0088 MDMin: 24 16:49:59 -2916.427510 0.0109 MDMin: 25 16:50:03 -2916.427631 0.0077 MDMin: 26 16:50:06 -2916.427733 0.0061 MDMin: 27 16:50:09 -2916.427853 0.0053 MDMin: 28 16:50:12 -2916.427989 0.0058 MDMin: 29 16:50:16 -2916.428121 0.0070 MDMin: 30 16:50:22 -2916.428213 0.0072 MDMin: 31 16:50:26 -2916.428268 0.0041 MDMin: 32 16:50:30 -2916.428334 0.0041 MDMin: 33 16:50:32 -2916.428415 0.0037 MDMin: 34 16:50:35 -2916.428504 0.0044 MDMin: 35 16:50:38 -2916.428576 0.0057 MDMin: 36 16:50:41 -2916.428616 0.0040 MDMin: 37 16:50:45 -2916.428648 0.0030 MDMin: 38 16:50:48 -2916.428689 0.0029 MDMin: 39 16:50:52 -2916.428740 0.0026 MDMin: 40 16:50:56 -2916.428796 0.0030 MDMin: 41 16:50:59 -2916.428842 0.0039 MDMin: 42 16:51:01 -2916.428861 0.0024 MDMin: 43 16:51:04 -2916.428880 0.0020 MDMin: 44 16:51:06 -2916.428905 0.0020 MDMin: 45 16:51:08 -2916.428932 0.0018 MDMin: 46 16:51:10 -2916.428965 0.0021 MDMin: 47 16:51:11 -2916.428991 0.0026 MDMin: 48 16:51:12 -2916.429001 0.0016 MDMin: 49 16:51:13 -2916.429013 0.0014 MDMin: 50 16:51:14 -2916.429027 0.0014 MDMin: 51 16:51:16 -2916.429047 0.0013 MDMin: 52 16:51:21 -2916.429065 0.0015 MDMin: 53 16:51:25 -2916.429079 0.0020 MDMin: 54 16:51:28 -2916.429083 0.0011 MDMin: 55 16:51:31 -2916.429090 0.0011 MDMin: 56 16:51:35 -2916.429100 0.0013 MDMin: 57 16:51:35 -2916.429111 0.0017 MDMin: 58 16:51:36 -2916.429123 0.0023 MDMin: 59 16:51:37 -2916.429133 0.0025 MDMin: 60 16:51:39 -2916.429136 0.0009 Optimization terminated successfully. Current function value: 2916.426129 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7341653596549804 Migration Energy: 0.6473130020344797 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6499773182659965, 0.7344209359206388] [5, 0.648201968971307, 0.7342210758381498] [6, 0.6473130020344797, 0.7341653596549804] [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: [0.6499773182659965, 0.648201968971307] Fitting Results: (array([0.64633931, 0.23283269]), 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: [0.648201968971307, 0.6473130020344797] Fitting Results: (array([0.64609189, 0.26375942]), 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: [0.6499773182659965, 0.648201968971307, 0.6473130020344797] Fitting Results: (array([0.64623049, 0.2406973 ]), array([3.31772236e-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: [0.7344209359206388, 0.7342210758381498] Fitting Results: (array([0.73401139, 0.02621116]), 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: [0.7342210758381498, 0.7341653596549804] Fitting Results: (array([0.73408883, 0.01653118]), 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: [0.7344209359206388, 0.7342210758381498, 0.7341653596549804] Fitting Results: (array([0.73404545, 0.02374956]), array([3.25028419e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6460918936047719, 0.0001385984919128891] Vacancy Formation Energy: [0.7340888264363415, 4.3380959410255215e-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" 0.6460918936047719 "source-unit" "eV" "source-std-uncert-value" 0.0001385984919128891 } "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" 4.025435209274292 "source-unit" "angstrom" } "host-b" { "source-value" 4.025435209274292 "source-unit" "angstrom" } "host-c" { "source-value" 4.025435209274292 "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" [ "Al" ] } } { "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" 0.7340888264363415 "source-unit" "eV" "source-std-uncert-value" 4.3380959410255215e-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" 4.025435209274292 "source-unit" "angstrom" } "host-b" { "source-value" 4.025435209274292 "source-unit" "angstrom" } "host-c" { "source-value" 4.025435209274292 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.524021356900658 "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" 4.025435209274292 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.025435209274292 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.025435209274292 "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" [ "Al" ] } } ]