Element = Lattice = Model = Element: As Lattice: hcp Model: Tersoff_LAMMPS_Albe_Nordlund_Nord_Kuronen_GaAs__MO_799020228312_001 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: -2.467003 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.92843475] Tmp Energy: -2.46700295665 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.467003 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.92843474] Tmp Energy: -2.46700295665 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.467003 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.92843475] Tmp Energy: -2.46700295665 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.467003 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.92843475] Tmp Energy: -2.46700295665 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.467003 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.92843474] Tmp Energy: -2.46700295665 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.928434748947623, 3.8256911359770847] Optimization terminated successfully. Current function value: -2.469203 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.88598058 4.91887509] Tmp Energy: -2.46920306527 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.928434748947623, 4.064796831975652] Optimization terminated successfully. Current function value: -2.469203 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.88598056 4.91887514] Tmp Energy: -2.46920306527 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.928434748947623, 4.303902527974221] Optimization terminated successfully. Current function value: -2.469203 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.88598056 4.91887512] Tmp Energy: -2.46920306527 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.928434748947623, 4.543008223972788] Optimization terminated successfully. Current function value: -2.469203 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.88598055 4.91887515] Tmp Energy: -2.46920306527 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.928434748947623, 4.782113919971356] Optimization terminated successfully. Current function value: -2.469203 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [2.88598056 4.91887513] Tmp Energy: -2.46920306527 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.928434748947623, 5.021219615969923] Optimization terminated successfully. Current function value: -2.469203 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.88598056 4.91887512] Tmp Energy: -2.46920306527 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.928434748947623, 5.260325311968492] Optimization terminated successfully. Current function value: -2.469203 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.88598056 4.91887513] Tmp Energy: -2.46920306527 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.928434748947623, 5.4994310079670585] Optimization terminated successfully. Current function value: -2.469203 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.88598056 4.91887513] Tmp Energy: -2.46920306527 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.928434748947623, 5.738536703965627] Optimization terminated successfully. Current function value: -2.469203 Iterations: 82 Function evaluations: 172 Tmp Lattice Constants: [2.88598058 4.91887507] Tmp Energy: -2.46920306527 -------- Lattice Constants: [2.88598056 4.91887513] Energy: -2.46920306527 Lattice Constants: 2.88598055937 4.91887513148 [ { "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" [ "As" "As" ] } "a" { "source-value" 2.8859805593746333 "source-unit" "angstrom" } "c" { "source-value" 4.918875131475715 "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" 2.469203065270755 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "As" "As" ] } "a" { "source-value" 2.8859805593746333 "source-unit" "angstrom" } "c" { "source-value" 4.918875131475715 "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" } } ]