Element = Lattice = Model = Element: K Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_K__MO_749732139672_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: -0.835833 Iterations: 39 Function evaluations: 87 Tmp Lattice Constants: [4.76457701] Tmp Energy: -0.8358331659102168 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.835833 Iterations: 40 Function evaluations: 86 Tmp Lattice Constants: [4.76457706] Tmp Energy: -0.8358331659102209 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.835833 Iterations: 40 Function evaluations: 85 Tmp Lattice Constants: [4.76457708] Tmp Energy: -0.8358331659102173 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.835833 Iterations: 41 Function evaluations: 89 Tmp Lattice Constants: [4.764577] Tmp Energy: -0.8358331659102174 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.835833 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [4.76457708] Tmp Energy: -0.8358331659102175 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.764577060140436, 6.2244174066741484] Optimization terminated successfully. Current function value: -0.835847 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [4.77086804 7.75970539] Tmp Energy: -0.8358467085338003 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.764577060140436, 6.613443494591282] Optimization terminated successfully. Current function value: -0.835847 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [4.77086803 7.75970521] Tmp Energy: -0.8358467085338017 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.764577060140436, 7.002469582508416] Optimization terminated successfully. Current function value: -0.835847 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [4.77086805 7.7597051 ] Tmp Energy: -0.8358467085338018 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.764577060140436, 7.391495670425551] Optimization terminated successfully. Current function value: -0.835847 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [4.770868 7.75970511] Tmp Energy: -0.8358467085338033 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.764577060140436, 7.780521758342685] Optimization terminated successfully. Current function value: -0.835847 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [4.77086804 7.7597049 ] Tmp Energy: -0.8358467085338037 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.764577060140436, 8.16954784625982] Optimization terminated successfully. Current function value: -0.835847 Iterations: 65 Function evaluations: 146 Tmp Lattice Constants: [4.77086815 7.7597051 ] Tmp Energy: -0.8358467085338016 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.764577060140436, 8.558573934176954] Optimization terminated successfully. Current function value: -0.835847 Iterations: 67 Function evaluations: 152 Tmp Lattice Constants: [4.770868 7.75970536] Tmp Energy: -0.8358467085338008 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.764577060140436, 8.947600022094086] Optimization terminated successfully. Current function value: -0.835847 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [4.77086803 7.7597051 ] Tmp Energy: -0.8358467085338038 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.764577060140436, 9.336626110011222] Optimization terminated successfully. Current function value: -0.835847 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [4.770868 7.75970493] Tmp Energy: -0.8358467085337998 -------- Lattice Constants: [4.77086803 7.7597051 ] Energy: -0.8358467085338038 Lattice Constants: 4.77086802971189 7.759705097761334 [ { "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" 4.77086802971189 "source-unit" "angstrom" } "c" { "source-value" 7.759705097761334 "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" 0.8358467085338038 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "K" "K" ] } "a" { "source-value" 4.77086802971189 "source-unit" "angstrom" } "c" { "source-value" 7.759705097761334 "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" } } ]