Element = Lattice = Model = Element: K Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_K__MO_202712315930_002 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: -0.924170 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [4.65810984] Tmp Energy: -0.9241700258147991 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.924170 Iterations: 39 Function evaluations: 87 Tmp Lattice Constants: [4.65810997] Tmp Energy: -0.9241700258148032 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.924170 Iterations: 41 Function evaluations: 91 Tmp Lattice Constants: [4.65810975] Tmp Energy: -0.9241700258147914 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.924170 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [4.65810994] Tmp Energy: -0.9241700258147978 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.924170 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [4.65811] Tmp Energy: -0.9241700258147955 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.6581099702045305, 6.085329382811762] Optimization terminated successfully. Current function value: -0.924170 Iterations: 76 Function evaluations: 165 Tmp Lattice Constants: [4.65746908 7.6087562 ] Tmp Energy: -0.9241701674683648 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.6581099702045305, 6.465662469237496] Optimization terminated successfully. Current function value: -0.924170 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [4.65746912 7.60875624] Tmp Energy: -0.9241701674683638 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.6581099702045305, 6.845995555663232] Optimization terminated successfully. Current function value: -0.924170 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [4.65746908 7.60875626] Tmp Energy: -0.9241701674683676 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.6581099702045305, 7.2263286420889665] Optimization terminated successfully. Current function value: -0.924170 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [4.65746918 7.60875605] Tmp Energy: -0.9241701674683638 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.6581099702045305, 7.606661728514702] Optimization terminated successfully. Current function value: -0.924170 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [4.65746907 7.60875611] Tmp Energy: -0.9241701674683667 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.6581099702045305, 7.986994814940437] Optimization terminated successfully. Current function value: -0.924170 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [4.65746902 7.60875625] Tmp Energy: -0.9241701674683649 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.6581099702045305, 8.367327901366172] Optimization terminated successfully. Current function value: -0.924170 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [4.65746904 7.60875625] Tmp Energy: -0.9241701674683643 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.6581099702045305, 8.747660987791907] Optimization terminated successfully. Current function value: -0.924170 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [4.65746906 7.60875626] Tmp Energy: -0.9241701674683639 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.6581099702045305, 9.127994074217641] Optimization terminated successfully. Current function value: -0.924170 Iterations: 79 Function evaluations: 163 Tmp Lattice Constants: [4.65746907 7.60875635] Tmp Energy: -0.9241701674683606 -------- Lattice Constants: [4.65746908 7.60875626] Energy: -0.9241701674683676 Lattice Constants: 4.657469079779895 7.608756264608127 [ { "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" 4.657469079779895 "source-unit" "angstrom" } "c" { "source-value" 7.608756264608127 "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" 0.9241701674683676 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "K" "K" ] } "a" { "source-value" 4.657469079779895 "source-unit" "angstrom" } "c" { "source-value" 7.608756264608127 "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" } } ]