Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_Winey_Kubota_Al__MO_149316865608_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: -2.561048 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.88133717] Tmp Energy: -2.56104788158 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.561048 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.88133706] Tmp Energy: -2.56104788158 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.561048 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.88133711] Tmp Energy: -2.56104788158 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.561048 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.88133706] Tmp Energy: -2.56104788158 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.561048 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.88133711] Tmp Energy: -2.56104788158 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8813371062278748, 3.7641630331763967] Optimization terminated successfully. Current function value: -2.587042 Iterations: 78 Function evaluations: 165 Tmp Lattice Constants: [2.79912695 5.10086043] Tmp Energy: -2.58704236146 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8813371062278748, 3.999423222749921] Optimization terminated successfully. Current function value: -2.587042 Iterations: 78 Function evaluations: 165 Tmp Lattice Constants: [2.79912699 5.10086015] Tmp Energy: -2.58704236146 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8813371062278748, 4.234683412323446] Optimization terminated successfully. Current function value: -2.587042 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.79912696 5.10086042] Tmp Energy: -2.58704236146 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8813371062278748, 4.46994360189697] Optimization terminated successfully. Current function value: -2.587042 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.79912691 5.10086046] Tmp Energy: -2.58704236146 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8813371062278748, 4.705203791470495] Optimization terminated successfully. Current function value: -2.587042 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.79912694 5.10086057] Tmp Energy: -2.58704236146 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8813371062278748, 4.9404639810440205] Optimization terminated successfully. Current function value: -2.587042 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.79912697 5.10086028] Tmp Energy: -2.58704236146 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8813371062278748, 5.175724170617546] Optimization terminated successfully. Current function value: -2.587042 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.79912696 5.10086041] Tmp Energy: -2.58704236146 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8813371062278748, 5.410984360191069] Optimization terminated successfully. Current function value: -2.587042 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [2.79912699 5.10086033] Tmp Energy: -2.58704236146 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8813371062278748, 5.646244549764594] Optimization terminated successfully. Current function value: -2.587042 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.79912696 5.10086023] Tmp Energy: -2.58704236146 -------- Lattice Constants: [2.79912696 5.10086041] Energy: -2.58704236146 Lattice Constants: 2.79912695661 5.1008604112 [ { "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" 2.799126956606157 "source-unit" "angstrom" } "c" { "source-value" 5.100860411203457 "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" 2.587042361457497 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.799126956606157 "source-unit" "angstrom" } "c" { "source-value" 5.100860411203457 "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" } } ]