Element = Lattice = Model = Element: Al Lattice: hcp Model: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 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: -3.319828 Iterations: 36 Function evaluations: 81 Tmp Lattice Constants: [2.86774242] Tmp Energy: -3.3198277500879163 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.319828 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.86774231] Tmp Energy: -3.3198277500879887 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.319828 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.86774231] Tmp Energy: -3.3198277500879882 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.319828 Iterations: 32 Function evaluations: 74 Tmp Lattice Constants: [2.86774235] Tmp Energy: -3.3198277500878763 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.319828 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.86774243] Tmp Energy: -3.319827750088022 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.867742428183555, 3.746403020149197] Optimization terminated successfully. Current function value: -3.322915 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.83169528 4.80264942] Tmp Energy: -3.3229145239363618 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.867742428183555, 3.980553208908521] Optimization terminated successfully. Current function value: -3.322915 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.83169527 4.80264943] Tmp Energy: -3.3229145239363618 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.867742428183555, 4.214703397667846] Optimization terminated successfully. Current function value: -3.322915 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [2.8316953 4.80264938] Tmp Energy: -3.322914523936361 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.867742428183555, 4.4488535864271705] Optimization terminated successfully. Current function value: -3.322915 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [2.83169528 4.80264936] Tmp Energy: -3.3229145239363604 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.867742428183555, 4.683003775186496] Optimization terminated successfully. Current function value: -3.322915 Iterations: 65 Function evaluations: 143 Tmp Lattice Constants: [2.83169528 4.80264938] Tmp Energy: -3.3229145239363618 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.867742428183555, 4.917153963945821] Optimization terminated successfully. Current function value: -3.322915 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.83169527 4.80264946] Tmp Energy: -3.3229145239363618 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.867742428183555, 5.151304152705146] Optimization terminated successfully. Current function value: -3.322915 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.83169529 4.80264939] Tmp Energy: -3.322914523936362 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.867742428183555, 5.385454341464469] Optimization terminated successfully. Current function value: -3.322915 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.83169528 4.80264945] Tmp Energy: -3.3229145239363613 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.867742428183555, 5.6196045302237945] Optimization terminated successfully. Current function value: -3.322915 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [2.83169527 4.80264946] Tmp Energy: -3.322914523936361 -------- Lattice Constants: [2.83169529 4.80264939] Energy: -3.322914523936362 Lattice Constants: 2.8316952878299224 4.802649391218187 [ { "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" 2.8316952878299224 "source-unit" "angstrom" } "c" { "source-value" 4.802649391218187 "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" 3.322914523936362 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8316952878299224 "source-unit" "angstrom" } "c" { "source-value" 4.802649391218187 "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" } } ]