Element = Lattice = Model = Element: Zn 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: -1.595018 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.37306677] Tmp Energy: -1.5950183034032819 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.595018 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.37306676] Tmp Energy: -1.59501830340328 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.595018 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.37306677] Tmp Energy: -1.5950183034032832 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.595018 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.37306677] Tmp Energy: -1.5950183034032883 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.595018 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.37306677] Tmp Energy: -1.59501830340328 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.373066768795251, 3.100161444855247] Optimization terminated successfully. Current function value: -1.595018 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.37305095 3.87525334] Tmp Energy: -1.595018306150963 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.373066768795251, 3.2939215351586997] Optimization terminated successfully. Current function value: -1.595018 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.37305101 3.87525332] Tmp Energy: -1.5950183061509595 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.373066768795251, 3.4876816254621525] Optimization terminated successfully. Current function value: -1.595018 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.37305098 3.87525328] Tmp Energy: -1.5950183061509582 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.373066768795251, 3.6814417157656054] Optimization terminated successfully. Current function value: -1.595018 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [2.37305097 3.8752534 ] Tmp Energy: -1.5950183061509642 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.373066768795251, 3.8752018060690583] Optimization terminated successfully. Current function value: -1.595018 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.37305098 3.8752533 ] Tmp Energy: -1.595018306150966 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.373066768795251, 4.068961896372511] Optimization terminated successfully. Current function value: -1.595018 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.37305099 3.87525336] Tmp Energy: -1.5950183061509633 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.373066768795251, 4.262721986675964] Optimization terminated successfully. Current function value: -1.595018 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.37305099 3.87525335] Tmp Energy: -1.5950183061509664 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.373066768795251, 4.456482076979417] Optimization terminated successfully. Current function value: -1.595018 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.37305099 3.87525328] Tmp Energy: -1.595018306150962 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.373066768795251, 4.65024216728287] Optimization terminated successfully. Current function value: -1.595018 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.373051 3.87525333] Tmp Energy: -1.5950183061509686 -------- Lattice Constants: [2.373051 3.87525333] Energy: -1.5950183061509686 Lattice Constants: 2.373050996114851 3.875253328693839 [ { "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" [ "Zn" "Zn" ] } "a" { "source-value" 2.373050996114851 "source-unit" "angstrom" } "c" { "source-value" 3.875253328693839 "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" 1.5950183061509686 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Zn" "Zn" ] } "a" { "source-value" 2.373050996114851 "source-unit" "angstrom" } "c" { "source-value" 3.875253328693839 "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" } } ]