Element = Lattice = Model = Element: Ag Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ag__MO_137719994600_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: -2.819008 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.89769746] Tmp Energy: -2.8190083986796983 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.819008 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.89769745] Tmp Energy: -2.8190083986796948 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.819008 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.89769747] Tmp Energy: -2.8190083986796943 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.819008 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.89769747] Tmp Energy: -2.819008398679691 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.819008 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.89769748] Tmp Energy: -2.8190083986796908 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8976974606514005, 3.785536110695716] Optimization terminated successfully. Current function value: -2.819008 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.89757692 4.73231294] Tmp Energy: -2.8190084967528364 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8976974606514005, 4.022132117614198] Optimization terminated successfully. Current function value: -2.819008 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.89757694 4.73231304] Tmp Energy: -2.8190084967528373 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8976974606514005, 4.258728124532681] Optimization terminated successfully. Current function value: -2.819008 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.89757695 4.73231298] Tmp Energy: -2.8190084967528377 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8976974606514005, 4.495324131451163] Optimization terminated successfully. Current function value: -2.819008 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [2.89757695 4.73231296] Tmp Energy: -2.81900849675284 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8976974606514005, 4.731920138369645] Optimization terminated successfully. Current function value: -2.819008 Iterations: 65 Function evaluations: 138 Tmp Lattice Constants: [2.89757694 4.732313 ] Tmp Energy: -2.819008496752838 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8976974606514005, 4.9685161452881275] Optimization terminated successfully. Current function value: -2.819008 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.89757695 4.73231298] Tmp Energy: -2.8190084967528364 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8976974606514005, 5.20511215220661] Optimization terminated successfully. Current function value: -2.819008 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.89757695 4.73231299] Tmp Energy: -2.8190084967528404 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8976974606514005, 5.441708159125092] Optimization terminated successfully. Current function value: -2.819008 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.89757696 4.73231299] Tmp Energy: -2.8190084967528386 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8976974606514005, 5.678304166043574] Optimization terminated successfully. Current function value: -2.819008 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.89757696 4.73231296] Tmp Energy: -2.819008496752839 -------- Lattice Constants: [2.89757695 4.73231299] Energy: -2.8190084967528404 Lattice Constants: 2.8975769463554997 4.732312986592336 [ { "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" [ "Ag" "Ag" ] } "a" { "source-value" 2.8975769463554997 "source-unit" "angstrom" } "c" { "source-value" 4.732312986592336 "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" 2.8190084967528404 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.8975769463554997 "source-unit" "angstrom" } "c" { "source-value" 4.732312986592336 "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" } } ]