Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_Mendelev_Srolovitz_AlFe__MO_577453891941_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: -3.285746 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [2.87687963] Tmp Energy: -3.2857458104 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.285746 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.87687963] Tmp Energy: -3.2857458104 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.285746 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.87687966] Tmp Energy: -3.2857458104 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.285746 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.8768796] Tmp Energy: -3.2857458104 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.285746 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.87687969] Tmp Energy: -3.2857458104 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.876879656687379, 3.7583398454812404] Optimization terminated successfully. Current function value: -3.296775 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [2.82759665 5.01658351] Tmp Energy: -3.29677498742 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.876879656687379, 3.993236085823818] Optimization terminated successfully. Current function value: -3.296775 Iterations: 76 Function evaluations: 164 Tmp Lattice Constants: [2.82759666 5.01658311] Tmp Energy: -3.29677498742 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.876879656687379, 4.228132326166396] Optimization terminated successfully. Current function value: -3.296775 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.82759666 5.01658331] Tmp Energy: -3.29677498742 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.876879656687379, 4.463028566508973] Optimization terminated successfully. Current function value: -3.296775 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.82759661 5.0165833 ] Tmp Energy: -3.29677498742 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.876879656687379, 4.6979248068515504] Optimization terminated successfully. Current function value: -3.296775 Iterations: 64 Function evaluations: 143 Tmp Lattice Constants: [2.82759661 5.01658332] Tmp Energy: -3.29677498742 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.876879656687379, 4.932821047194128] Optimization terminated successfully. Current function value: -3.296775 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.82759667 5.01658314] Tmp Energy: -3.29677498742 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.876879656687379, 5.167717287536706] Optimization terminated successfully. Current function value: -3.296775 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.8275966 5.01658333] Tmp Energy: -3.29677498742 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.876879656687379, 5.402613527879282] Optimization terminated successfully. Current function value: -3.296775 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.8275966 5.01658327] Tmp Energy: -3.29677498742 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.876879656687379, 5.63750976822186] Optimization terminated successfully. Current function value: -3.296775 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.82759663 5.01658342] Tmp Energy: -3.29677498742 -------- Lattice Constants: [2.82759666 5.01658331] Energy: -3.29677498742 Lattice Constants: 2.8275966591 5.01658331422 [ { "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" 2.827596659097306 "source-unit" "angstrom" } "c" { "source-value" 5.016583314222004 "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" 3.2967749874155095 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.827596659097306 "source-unit" "angstrom" } "c" { "source-value" 5.016583314222004 "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" } } ]