Element = Lattice = Model = Element: Xe Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -0.198917 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.72319888] Tmp Energy: -0.19891717295667938 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.198917 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.72319888] Tmp Energy: -0.198917172956679 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.198917 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.72319892] Tmp Energy: -0.19891717295667855 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.198917 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.72319888] Tmp Energy: -0.19891717295668 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.198917 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.72319893] Tmp Energy: -0.19891717295667818 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7231988755054775, 3.5575721136583214] Optimization terminated successfully. Current function value: -0.198917 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.72318079 4.44702428] Tmp Energy: -0.19891717329934772 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7231988755054775, 3.779920370761966] Optimization terminated successfully. Current function value: -0.198917 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.72318078 4.44702429] Tmp Energy: -0.1989171732993476 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7231988755054775, 4.002268627865612] Optimization terminated successfully. Current function value: -0.198917 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.72318078 4.44702429] Tmp Energy: -0.19891717329934752 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7231988755054775, 4.224616884969256] Optimization terminated successfully. Current function value: -0.198917 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.72318077 4.44702434] Tmp Energy: -0.19891717329934733 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7231988755054775, 4.4469651420729015] Optimization terminated successfully. Current function value: -0.198917 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.72318078 4.44702431] Tmp Energy: -0.19891717329934716 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7231988755054775, 4.669313399176547] Optimization terminated successfully. Current function value: -0.198917 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.72318079 4.44702427] Tmp Energy: -0.19891717329934763 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7231988755054775, 4.891661656280192] Optimization terminated successfully. Current function value: -0.198917 Iterations: 75 Function evaluations: 153 Tmp Lattice Constants: [2.72318078 4.4470243 ] Tmp Energy: -0.19891717329934777 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7231988755054775, 5.114009913383836] Optimization terminated successfully. Current function value: -0.198917 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.72318077 4.4470243 ] Tmp Energy: -0.19891717329934877 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7231988755054775, 5.336358170487482] Optimization terminated successfully. Current function value: -0.198917 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.7231808 4.44702429] Tmp Energy: -0.19891717329934813 -------- Lattice Constants: [2.72318077 4.4470243 ] Energy: -0.19891717329934877 Lattice Constants: 2.723180768018903 4.447024298746772 [ { "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" [ "Xe" "Xe" ] } "a" { "source-value" 2.723180768018903 "source-unit" "angstrom" } "c" { "source-value" 4.447024298746772 "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" 0.19891717329934877 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Xe" "Xe" ] } "a" { "source-value" 2.723180768018903 "source-unit" "angstrom" } "c" { "source-value" 4.447024298746772 "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" } } ]