Element = Lattice = Model = Element: K 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: -4.594872 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.94863405] Tmp Energy: -4.594872254515651 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.594872 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [3.948634] Tmp Energy: -4.594872254515652 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.594872 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [3.94863402] Tmp Energy: -4.594872254515661 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.594872 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.94863402] Tmp Energy: -4.5948722545156615 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.594872 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.94863402] Tmp Energy: -4.5948722545156615 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.9486340225674263, 5.158473886017916] Optimization terminated successfully. Current function value: -4.594872 Iterations: 73 Function evaluations: 162 Tmp Lattice Constants: [3.94860777 6.44817809] Tmp Energy: -4.594872262431088 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.9486340225674263, 5.480878503894035] Optimization terminated successfully. Current function value: -4.594872 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.94860777 6.44817815] Tmp Energy: -4.594872262431082 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.9486340225674263, 5.803283121770154] Optimization terminated successfully. Current function value: -4.594872 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [3.94860778 6.44817808] Tmp Energy: -4.594872262431079 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.9486340225674263, 6.125687739646274] Optimization terminated successfully. Current function value: -4.594872 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [3.9486078 6.44817813] Tmp Energy: -4.594872262431079 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.9486340225674263, 6.448092357522394] Optimization terminated successfully. Current function value: -4.594872 Iterations: 71 Function evaluations: 146 Tmp Lattice Constants: [3.94860771 6.44817814] Tmp Energy: -4.594872262431073 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.9486340225674263, 6.770496975398514] Optimization terminated successfully. Current function value: -4.594872 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [3.94860779 6.44817802] Tmp Energy: -4.594872262431095 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.9486340225674263, 7.092901593274634] Optimization terminated successfully. Current function value: -4.594872 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [3.94860779 6.4481782 ] Tmp Energy: -4.594872262431068 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.9486340225674263, 7.415306211150752] Optimization terminated successfully. Current function value: -4.594872 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.94860778 6.44817802] Tmp Energy: -4.594872262431087 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.9486340225674263, 7.737710829026872] Optimization terminated successfully. Current function value: -4.594872 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [3.94860777 6.44817806] Tmp Energy: -4.594872262431089 -------- Lattice Constants: [3.94860779 6.44817802] Energy: -4.594872262431095 Lattice Constants: 3.948607788775106 6.448178021693906 [ { "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" [ "K" "K" ] } "a" { "source-value" 3.948607788775106 "source-unit" "angstrom" } "c" { "source-value" 6.448178021693906 "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" 4.594872262431095 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "K" "K" ] } "a" { "source-value" 3.948607788775106 "source-unit" "angstrom" } "c" { "source-value" 6.448178021693906 "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" } } ]