Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_ErcolessiAdams_1994_Al__MO_324507536345_002 Relaxation with c/a ratio fixed Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.0] Creating new atoms: (1, 1, 1) Optimization terminated successfully. Current function value: -3.333522 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.85464491] Tmp Energy: -3.333521907155685 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.333522 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.85464491] Tmp Energy: -3.3335219071556796 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.333522 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.85464491] Tmp Energy: -3.3335219071556756 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.333522 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.85464496] Tmp Energy: -3.333521907155676 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.333522 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.85464491] Tmp Energy: -3.3335219071556716 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8546449080109615, 3.729292491445909] Optimization terminated successfully. Current function value: -3.340986 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.8181168 4.87552628] Tmp Energy: -3.340986247867456 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8546449080109615, 3.962373272161278] Optimization terminated successfully. Current function value: -3.340986 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.81811684 4.87552629] Tmp Energy: -3.340986247867457 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8546449080109615, 4.195454052876647] Optimization terminated successfully. Current function value: -3.340986 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [2.8181168 4.87552632] Tmp Energy: -3.340986247867456 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8546449080109615, 4.428534833592016] Optimization terminated successfully. Current function value: -3.340986 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.81811681 4.87552634] Tmp Energy: -3.340986247867457 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8546449080109615, 4.661615614307386] Optimization terminated successfully. Current function value: -3.340986 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.81811682 4.87552638] Tmp Energy: -3.3409862478674546 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8546449080109615, 4.8946963950227556] Optimization terminated successfully. Current function value: -3.340986 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.81811687 4.87552616] Tmp Energy: -3.3409862478674484 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8546449080109615, 5.1277771757381245] Optimization terminated successfully. Current function value: -3.340986 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.81811679 4.87552636] Tmp Energy: -3.340986247867453 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8546449080109615, 5.3608579564534935] Optimization terminated successfully. Current function value: -3.340986 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.81811681 4.87552625] Tmp Energy: -3.3409862478674515 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8546449080109615, 5.5939387371688625] Optimization terminated successfully. Current function value: -3.340986 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.8181168 4.87552637] Tmp Energy: -3.340986247867454 -------- Lattice Constants: [2.81811684 4.87552629] Energy: -3.340986247867457 Lattice Constants: 2.8181168426118357 4.875526288737078 [ { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8181168426118357 "source-unit" "angstrom" } "c" { "source-value" 4.875526288737078 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "instance-id" 2 "cohesive-free-energy" { "source-value" 3.340986247867457 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8181168426118357 "source-unit" "angstrom" } "c" { "source-value" 4.875526288737078 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } ]