Element = Lattice = Model = Element: Ag 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: -13.737672 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.82045599] Tmp Energy: -13.737671575688836 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -13.737672 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.820456] Tmp Energy: -13.737671575688834 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -13.737672 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.82045599] Tmp Energy: -13.73767157568888 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -13.737672 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.82045599] Tmp Energy: -13.737671575688847 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -13.737672 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.820456] Tmp Energy: -13.737671575688829 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8204559865407646, 3.684628271468273] Optimization terminated successfully. Current function value: -13.737672 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.82043726 4.60584654] Tmp Energy: -13.73767159935427 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8204559865407646, 3.91491753843504] Optimization terminated successfully. Current function value: -13.737672 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.82043725 4.60584657] Tmp Energy: -13.737671599354249 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8204559865407646, 4.145206805401807] Optimization terminated successfully. Current function value: -13.737672 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.82043721 4.60584662] Tmp Energy: -13.737671599354268 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8204559865407646, 4.375496072368574] Optimization terminated successfully. Current function value: -13.737672 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.82043724 4.6058466 ] Tmp Energy: -13.737671599354288 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8204559865407646, 4.605785339335341] Optimization terminated successfully. Current function value: -13.737672 Iterations: 71 Function evaluations: 144 Tmp Lattice Constants: [2.82043724 4.60584657] Tmp Energy: -13.737671599354256 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8204559865407646, 4.836074606302108] Optimization terminated successfully. Current function value: -13.737672 Iterations: 77 Function evaluations: 158 Tmp Lattice Constants: [2.82043724 4.6058466 ] Tmp Energy: -13.737671599354274 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8204559865407646, 5.066363873268876] Optimization terminated successfully. Current function value: -13.737672 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.82043723 4.60584663] Tmp Energy: -13.737671599354263 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8204559865407646, 5.296653140235642] Optimization terminated successfully. Current function value: -13.737672 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [2.82043723 4.60584665] Tmp Energy: -13.737671599354238 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8204559865407646, 5.52694240720241] Optimization terminated successfully. Current function value: -13.737672 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.82043721 4.60584661] Tmp Energy: -13.737671599354242 -------- Lattice Constants: [2.82043724 4.6058466 ] Energy: -13.737671599354288 Lattice Constants: 2.820437239152053 4.605846602080291 [ { "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" 2.820437239152053 "source-unit" "angstrom" } "c" { "source-value" 4.605846602080291 "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" 13.737671599354288 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.820437239152053 "source-unit" "angstrom" } "c" { "source-value" 4.605846602080291 "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" } } ]