Element = Lattice = Model = Element: Ag Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ag__MO_861893969202_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: -2.975830 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.88262963] Tmp Energy: -2.9758295669323798 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.975830 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.88262961] Tmp Energy: -2.975829566932386 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.975830 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.88262966] Tmp Energy: -2.975829566932381 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.975830 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.88262962] Tmp Energy: -2.975829566932386 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.975830 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.88262962] Tmp Energy: -2.9758295669323904 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8826296180486675, 3.765851563548374] Optimization terminated successfully. Current function value: -2.975830 Iterations: 79 Function evaluations: 160 Tmp Lattice Constants: [2.88281437 4.70671171] Tmp Energy: -2.9758297999888774 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8826296180486675, 4.001217286270147] Optimization terminated successfully. Current function value: -2.975830 Iterations: 69 Function evaluations: 143 Tmp Lattice Constants: [2.88281435 4.70671171] Tmp Energy: -2.9758297999888748 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8826296180486675, 4.2365830089919205] Optimization terminated successfully. Current function value: -2.975830 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.88281434 4.70671172] Tmp Energy: -2.9758297999888734 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8826296180486675, 4.4719487317136934] Optimization terminated successfully. Current function value: -2.975830 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.88281436 4.70671179] Tmp Energy: -2.975829799988875 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8826296180486675, 4.707314454435467] Optimization terminated successfully. Current function value: -2.975830 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.88281437 4.70671167] Tmp Energy: -2.9758297999888765 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8826296180486675, 4.942680177157241] Optimization terminated successfully. Current function value: -2.975830 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.88281438 4.7067116 ] Tmp Energy: -2.975829799988876 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8826296180486675, 5.178045899879014] Optimization terminated successfully. Current function value: -2.975830 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [2.88281436 4.70671173] Tmp Energy: -2.975829799988873 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8826296180486675, 5.413411622600787] Optimization terminated successfully. Current function value: -2.975830 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.88281441 4.70671169] Tmp Energy: -2.9758297999888703 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8826296180486675, 5.648777345322561] Optimization terminated successfully. Current function value: -2.975830 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.88281436 4.70671167] Tmp Energy: -2.9758297999888734 -------- Lattice Constants: [2.88281437 4.70671171] Energy: -2.9758297999888774 Lattice Constants: 2.8828143668427444 4.706711708556581 [ { "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" 2.8828143668427444 "source-unit" "angstrom" } "c" { "source-value" 4.706711708556581 "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" 2.9758297999888774 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.8828143668427444 "source-unit" "angstrom" } "c" { "source-value" 4.706711708556581 "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" } } ]