Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_Zhou_Johnson_Al__MO_131650261510_004 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: -3.548102 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.92731457] Tmp Energy: -3.54810226834 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.548102 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.92731467] Tmp Energy: -3.54810226834 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.548102 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.92731465] Tmp Energy: -3.54810226834 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.548102 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.92731464] Tmp Energy: -3.54810226834 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.548102 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.92731463] Tmp Energy: -3.54810226834 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.927314653992653, 3.8242278500554088] Optimization terminated successfully. Current function value: -3.559726 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.85023983 4.99918654] Tmp Energy: -3.55972575708 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.927314653992653, 4.063242090683872] Optimization terminated successfully. Current function value: -3.559726 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.85023978 4.99918663] Tmp Energy: -3.55972575708 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.927314653992653, 4.302256331312335] Optimization terminated successfully. Current function value: -3.559726 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [2.85023981 4.99918662] Tmp Energy: -3.55972575708 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.927314653992653, 4.541270571940798] Optimization terminated successfully. Current function value: -3.559726 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [2.85023981 4.99918666] Tmp Energy: -3.55972575708 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.927314653992653, 4.780284812569261] Optimization terminated successfully. Current function value: -3.559726 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [2.85023979 4.99918665] Tmp Energy: -3.55972575708 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.927314653992653, 5.019299053197724] Optimization terminated successfully. Current function value: -3.559726 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.85023986 4.99918646] Tmp Energy: -3.55972575708 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.927314653992653, 5.258313293826188] Optimization terminated successfully. Current function value: -3.559726 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.85023988 4.99918659] Tmp Energy: -3.55972575708 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.927314653992653, 5.49732753445465] Optimization terminated successfully. Current function value: -3.559726 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.8502398 4.99918659] Tmp Energy: -3.55972575708 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.927314653992653, 5.736341775083113] Optimization terminated successfully. Current function value: -3.559726 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.85023983 4.99918651] Tmp Energy: -3.55972575708 -------- Lattice Constants: [2.85023981 4.99918662] Energy: -3.55972575708 Lattice Constants: 2.85023980582 4.99918662449 [ { "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" 2.850239805819138 "source-unit" "angstrom" } "c" { "source-value" 4.999186624493724 "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" 3.5597257570807925 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.850239805819138 "source-unit" "angstrom" } "c" { "source-value" 4.999186624493724 "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" } } ]