Element = Lattice = Model = Element: Al 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: -3.245146 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.7831471] Tmp Energy: -3.24514644798 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.245146 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [ 2.7831471] Tmp Energy: -3.24514644798 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.245146 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [ 2.7831471] Tmp Energy: -3.24514644798 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.245146 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [ 2.78314709] Tmp Energy: -3.24514644798 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.245146 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.78314709] Tmp Energy: -3.24514644798 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7831470998004093, 3.6358881459295214] Optimization terminated successfully. Current function value: -3.245354 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [ 2.79310173 4.52876501] Tmp Energy: -3.24535392457 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7831470998004093, 3.863131155050116] Optimization terminated successfully. Current function value: -3.245354 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [ 2.79310174 4.52876508] Tmp Energy: -3.24535392457 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7831470998004093, 4.0903741641707114] Optimization terminated successfully. Current function value: -3.245354 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [ 2.79310173 4.52876501] Tmp Energy: -3.24535392457 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7831470998004093, 4.317617173291306] Optimization terminated successfully. Current function value: -3.245354 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [ 2.79310174 4.52876508] Tmp Energy: -3.24535392457 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7831470998004093, 4.5448601824119015] Optimization terminated successfully. Current function value: -3.245354 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [ 2.79310175 4.52876502] Tmp Energy: -3.24535392457 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7831470998004093, 4.772103191532497] Optimization terminated successfully. Current function value: -3.244104 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [ 2.80575285 4.77155956] Tmp Energy: -3.24410361645 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7831470998004093, 4.9993462006530924] Optimization terminated successfully. Current function value: -3.244104 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [ 2.80575288 4.7715595 ] Tmp Energy: -3.24410361645 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7831470998004093, 5.2265892097736861] Optimization terminated successfully. Current function value: -3.245354 Iterations: 84 Function evaluations: 170 Tmp Lattice Constants: [ 2.79310174 4.52876507] Tmp Energy: -3.24535392457 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7831470998004093, 5.4538322188942816] Optimization terminated successfully. Current function value: -3.245354 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [ 2.79310175 4.52876499] Tmp Energy: -3.24535392457 -------- Lattice Constants: [ 2.79310174 4.52876508] Energy: -3.24535392457 Lattice Constants: 2.79310174305 4.52876507997 [ { "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" 2.7931017430503937 "source-unit" "angstrom" } "c" { "source-value" 4.528765079966762 "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" 3.2453539245702427 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.7931017430503937 "source-unit" "angstrom" } "c" { "source-value" 4.528765079966762 "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" } } ]