Element = Lattice = Model = Element: K Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_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: -4.259213 Iterations: 40 Function evaluations: 86 Tmp Lattice Constants: [4.0091583] Tmp Energy: -4.25921345679 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.259213 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [4.00915837] Tmp Energy: -4.25921345679 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.259213 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [4.00915837] Tmp Energy: -4.25921345679 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.259213 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [4.00915835] Tmp Energy: -4.25921345679 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.259213 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [4.00915833] Tmp Energy: -4.25921345679 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.009158352529634, 5.23754253958125] Optimization terminated successfully. Current function value: -4.327379 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [3.92925072 6.75820291] Tmp Energy: -4.32737934511 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.009158352529634, 5.564888948305078] Optimization terminated successfully. Current function value: -4.327379 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [3.92925074 6.75820277] Tmp Energy: -4.32737934511 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.009158352529634, 5.892235357028906] Optimization terminated successfully. Current function value: -4.327379 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [3.92925073 6.75820277] Tmp Energy: -4.32737934511 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.009158352529634, 6.219581765752734] Optimization terminated successfully. Current function value: -4.327379 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [3.92925071 6.75820267] Tmp Energy: -4.32737934511 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.009158352529634, 6.546928174476562] Optimization terminated successfully. Current function value: -4.327379 Iterations: 68 Function evaluations: 140 Tmp Lattice Constants: [3.92925072 6.75820277] Tmp Energy: -4.32737934511 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.009158352529634, 6.874274583200391] Optimization terminated successfully. Current function value: -4.327379 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [3.9292507 6.75820278] Tmp Energy: -4.32737934511 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.009158352529634, 7.201620991924219] Optimization terminated successfully. Current function value: -4.327379 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [3.92925076 6.75820277] Tmp Energy: -4.32737934511 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.009158352529634, 7.528967400648046] Optimization terminated successfully. Current function value: -4.327379 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [3.92925073 6.75820282] Tmp Energy: -4.32737934511 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.009158352529634, 7.8563138093718745] Optimization terminated successfully. Current function value: -4.327379 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [3.9292507 6.7582028] Tmp Energy: -4.32737934511 -------- Lattice Constants: [3.92925074 6.75820277] Energy: -4.32737934511 Lattice Constants: 3.92925073662 6.75820277478 [ { "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" 3.9292507366248497 "source-unit" "angstrom" } "c" { "source-value" 6.758202774784888 "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" 4.327379345111825 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "K" "K" ] } "a" { "source-value" 3.9292507366248497 "source-unit" "angstrom" } "c" { "source-value" 6.758202774784888 "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" } } ]