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: Rh Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000 fcc [3.8000004738569264] 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 16:02:37 -1461.910054 2.6750 MDMin: 1 16:02:38 -1462.399635 1.7198 MDMin: 2 16:02:39 -1462.810459 0.4081 MDMin: 3 16:02:40 -1462.872631 0.2001 MDMin: 4 16:02:41 -1462.897391 0.1144 MDMin: 5 16:02:43 -1462.900390 0.2065 MDMin: 6 16:02:44 -1462.907381 0.1047 MDMin: 7 16:02:44 -1462.910051 0.0706 MDMin: 8 16:02:45 -1462.911535 0.0246 MDMin: 9 16:02:46 -1462.912569 0.0237 MDMin: 10 16:02:47 -1462.913325 0.0410 MDMin: 11 16:02:48 -1462.913687 0.0300 MDMin: 12 16:02:50 -1462.913829 0.0140 MDMin: 13 16:02:52 -1462.914031 0.0140 MDMin: 14 16:02:54 -1462.914197 0.0293 MDMin: 15 16:02:59 -1462.914249 0.0209 MDMin: 16 16:03:06 -1462.914281 0.0075 MDMin: 17 16:03:11 -1462.914331 0.0117 MDMin: 18 16:03:18 -1462.914377 0.0235 MDMin: 19 16:03:26 -1462.914393 0.0119 MDMin: 20 16:03:31 -1462.914403 0.0026 MDMin: 21 16:03:37 -1462.914423 0.0031 MDMin: 22 16:03:45 -1462.914448 0.0068 MDMin: 23 16:03:53 -1462.914460 0.0118 MDMin: 24 16:04:00 -1462.914463 0.0036 MDMin: 25 16:04:03 -1462.914473 0.0059 MDMin: 26 16:04:09 -1462.914476 0.0019 MDMin: 27 16:04:14 -1462.914481 0.0012 MDMin: 28 16:04:23 -1462.914488 0.0017 MDMin: 29 16:04:34 -1462.914495 0.0037 MDMin: 30 16:04:42 -1462.914497 0.0007 Optimization terminated successfully. Current function value: 1462.907399 Iterations: 16 Function evaluations: 32 Formation Energy: 1.8442991400966093 Migration Energy: 1.4983041977613993 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:05:21 -2864.906737 2.6790 MDMin: 1 16:05:27 -2865.397668 1.7220 MDMin: 2 16:05:33 -2865.809287 0.4091 MDMin: 3 16:05:39 -2865.871480 0.1988 MDMin: 4 16:05:48 -2865.896402 0.1140 MDMin: 5 16:05:56 -2865.899666 0.2050 MDMin: 6 16:06:02 -2865.906832 0.1008 MDMin: 7 16:06:10 -2865.909541 0.0699 MDMin: 8 16:06:16 -2865.911204 0.0224 MDMin: 9 16:06:19 -2865.912411 0.0243 MDMin: 10 16:06:21 -2865.913445 0.0433 MDMin: 11 16:06:23 -2865.913911 0.0472 MDMin: 12 16:06:28 -2865.914073 0.0182 MDMin: 13 16:06:32 -2865.914379 0.0165 MDMin: 14 16:06:37 -2865.914635 0.0294 MDMin: 15 16:06:40 -2865.914747 0.0275 MDMin: 16 16:06:44 -2865.914823 0.0119 MDMin: 17 16:06:47 -2865.914919 0.0184 MDMin: 18 16:06:51 -2865.915003 0.0297 MDMin: 19 16:06:56 -2865.915044 0.0189 MDMin: 20 16:06:59 -2865.915076 0.0102 MDMin: 21 16:07:02 -2865.915118 0.0113 MDMin: 22 16:07:06 -2865.915157 0.0179 MDMin: 23 16:07:09 -2865.915177 0.0094 MDMin: 24 16:07:13 -2865.915194 0.0045 MDMin: 25 16:07:15 -2865.915218 0.0055 MDMin: 26 16:07:17 -2865.915242 0.0096 MDMin: 27 16:07:19 -2865.915254 0.0066 MDMin: 28 16:07:21 -2865.915261 0.0015 MDMin: 29 16:07:23 -2865.915275 0.0017 MDMin: 30 16:07:24 -2865.915293 0.0046 MDMin: 31 16:07:25 -2865.915305 0.0103 MDMin: 32 16:07:26 -2865.915308 0.0029 MDMin: 33 16:07:27 -2865.915316 0.0056 MDMin: 34 16:07:27 -2865.915319 0.0010 Optimization terminated successfully. Current function value: 2865.908190 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8435452814132987 Migration Energy: 1.498269132284804 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:07:38 -4957.906118 2.6794 MDMin: 1 16:07:39 -4958.397221 1.7222 MDMin: 2 16:07:40 -4958.808977 0.4092 MDMin: 3 16:07:40 -4958.871229 0.1989 MDMin: 4 16:07:41 -4958.896185 0.1141 MDMin: 5 16:07:42 -4958.899529 0.2048 MDMin: 6 16:07:43 -4958.906774 0.0993 MDMin: 7 16:07:44 -4958.909494 0.0698 MDMin: 8 16:07:45 -4958.911219 0.0224 MDMin: 9 16:07:45 -4958.912481 0.0241 MDMin: 10 16:07:46 -4958.913615 0.0428 MDMin: 11 16:07:47 -4958.914137 0.0533 MDMin: 12 16:07:48 -4958.914316 0.0199 MDMin: 13 16:07:49 -4958.914675 0.0195 MDMin: 14 16:07:49 -4958.914991 0.0311 MDMin: 15 16:07:50 -4958.915145 0.0331 MDMin: 16 16:07:51 -4958.915246 0.0126 MDMin: 17 16:07:52 -4958.915379 0.0200 MDMin: 18 16:07:53 -4958.915504 0.0339 MDMin: 19 16:07:54 -4958.915572 0.0276 MDMin: 20 16:07:55 -4958.915621 0.0135 MDMin: 21 16:07:56 -4958.915685 0.0148 MDMin: 22 16:07:57 -4958.915749 0.0230 MDMin: 23 16:07:58 -4958.915787 0.0152 MDMin: 24 16:07:59 -4958.915816 0.0068 MDMin: 25 16:08:00 -4958.915856 0.0075 MDMin: 26 16:08:00 -4958.915901 0.0132 MDMin: 27 16:08:01 -4958.915925 0.0114 MDMin: 28 16:08:02 -4958.915939 0.0025 MDMin: 29 16:08:03 -4958.915965 0.0029 MDMin: 30 16:08:03 -4958.915999 0.0073 MDMin: 31 16:08:04 -4958.916023 0.0154 MDMin: 32 16:08:05 -4958.916029 0.0024 MDMin: 33 16:08:06 -4958.916045 0.0042 MDMin: 34 16:08:07 -4958.916061 0.0085 MDMin: 35 16:08:08 -4958.916067 0.0037 MDMin: 36 16:08:08 -4958.916073 0.0014 MDMin: 37 16:08:09 -4958.916083 0.0023 MDMin: 38 16:08:10 -4958.916095 0.0051 MDMin: 39 16:08:11 -4958.916101 0.0056 MDMin: 40 16:08:11 -4958.916104 0.0012 MDMin: 41 16:08:12 -4958.916110 0.0015 MDMin: 42 16:08:13 -4958.916119 0.0037 MDMin: 43 16:08:14 -4958.916124 0.0039 MDMin: 44 16:08:14 -4958.916126 0.0006 Optimization terminated successfully. Current function value: 4958.908947 Iterations: 16 Function evaluations: 32 Formation Energy: 1.8432972257505753 Migration Energy: 1.497762750253969 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.4983041977613993, 1.8442991400966093] [5, 1.498269132284804, 1.8435452814132987] [6, 1.497762750253969, 1.8432972257505753] [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: [1.4983041977613993, 1.498269132284804] Fitting Results: (array([1.49823234, 0.00459875]), 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: [1.498269132284804, 1.497762750253969] Fitting Results: (array([1.49706717, 0.15024522]), 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: [1.4983041977613993, 1.498269132284804, 1.497762750253969] Fitting Results: (array([1.49771989, 0.04163635]), array([7.3582077e-08]), 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: [1.8442991400966093, 1.8435452814132987] Fitting Results: (array([1.84275435, 0.09886671]), 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: [1.8435452814132987, 1.8432972257505753] Fitting Results: (array([1.84295649, 0.07359893]), 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: [1.8442991400966093, 1.8435452814132987, 1.8432972257505753] Fitting Results: (array([1.84284325, 0.09244117]), array([2.2146561e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.4970671705412837, 0.000652716371748463] Vacancy Formation Energy: [1.8429564899501316, 0.00011323785477146409] 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" 1.4970671705412837 "source-unit" "eV" "source-std-uncert-value" 0.000652716371748463 } "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" 3.8000004738569264 "source-unit" "angstrom" } "host-b" { "source-value" 3.8000004738569264 "source-unit" "angstrom" } "host-c" { "source-value" 3.8000004738569264 "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" [ "Rh" ] } } { "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" 1.8429564899501316 "source-unit" "eV" "source-std-uncert-value" 0.00011323785477146409 } "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" 3.8000004738569264 "source-unit" "angstrom" } "host-b" { "source-value" 3.8000004738569264 "source-unit" "angstrom" } "host-c" { "source-value" 3.8000004738569264 "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" [ "Rh" ] } "reservoir-cohesive-potential-energy" { "source-value" -23.000000032382786 "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" 3.8000004738569264 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.8000004738569264 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8000004738569264 "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" [ "Rh" ] } } ]