Element = Lattice = Model = Element: Ag Lattice: hcp Model: EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_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: -2.896764 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.89828048] Tmp Energy: -2.89676420589 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.896764 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [ 2.89828048] Tmp Energy: -2.89676420589 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.896764 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.89828047] Tmp Energy: -2.89676420589 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.896764 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [ 2.89828047] Tmp Energy: -2.89676420589 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.896764 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [ 2.8982805] Tmp Energy: -2.89676420589 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8982804775238069, 3.7862977607484249] Optimization terminated successfully. Current function value: -2.906865 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [ 2.85145739 4.87709588] Tmp Energy: -2.90686450568 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8982804775238069, 4.0229413707952011] Optimization terminated successfully. Current function value: -2.906865 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [ 2.85145741 4.87709585] Tmp Energy: -2.90686450568 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8982804775238069, 4.2595849808419777] Optimization terminated successfully. Current function value: -2.906865 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [ 2.85145741 4.87709582] Tmp Energy: -2.90686450568 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8982804775238069, 4.4962285908887543] Optimization terminated successfully. Current function value: -2.906865 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [ 2.85145736 4.8770959 ] Tmp Energy: -2.90686450568 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8982804775238069, 4.7328722009355308] Optimization terminated successfully. Current function value: -2.906865 Iterations: 64 Function evaluations: 137 Tmp Lattice Constants: [ 2.85145737 4.87709595] Tmp Energy: -2.90686450568 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8982804775238069, 4.9695158109823074] Optimization terminated successfully. Current function value: -2.906865 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [ 2.85145736 4.87709589] Tmp Energy: -2.90686450568 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8982804775238069, 5.206159421029084] Optimization terminated successfully. Current function value: -2.906865 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [ 2.85145739 4.8770958 ] Tmp Energy: -2.90686450568 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8982804775238069, 5.4428030310758597] Optimization terminated successfully. Current function value: -2.906865 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [ 2.85145736 4.87709583] Tmp Energy: -2.90686450568 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8982804775238069, 5.6794466411226372] Optimization terminated successfully. Current function value: -2.906865 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [ 2.85145735 4.87709583] Tmp Energy: -2.90686450568 -------- Lattice Constants: [ 2.85145736 4.8770959 ] Energy: -2.90686450568 Lattice Constants: 2.85145736406 4.87709589802 [ { "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" [ "Ag" "Ag" ] } "a" { "source-value" 2.8514573640575129 "source-unit" "angstrom" } "c" { "source-value" 4.8770958980186911 "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" 2.9068645056773592 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.8514573640575129 "source-unit" "angstrom" } "c" { "source-value" 4.8770958980186911 "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" } } ]