Element = Lattice = Model = Element: K Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_K__MO_202712315930_001 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: -0.914401 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [ 4.66497571] Tmp Energy: -0.914400900584 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.914401 Iterations: 39 Function evaluations: 86 Tmp Lattice Constants: [ 4.66497562] Tmp Energy: -0.914400900584 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.914401 Iterations: 38 Function evaluations: 85 Tmp Lattice Constants: [ 4.66497554] Tmp Energy: -0.914400900584 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.914401 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [ 4.66497568] Tmp Energy: -0.914400900584 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.914401 Iterations: 37 Function evaluations: 83 Tmp Lattice Constants: [ 4.66497574] Tmp Energy: -0.914400900584 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.6649757146835391, 6.0942987538399755] Optimization terminated successfully. Current function value: -0.915197 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [ 4.61749239 7.76057268] Tmp Energy: -0.915196922892 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.6649757146835391, 6.4751924259549742] Optimization terminated successfully. Current function value: -0.915197 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [ 4.61749228 7.76057307] Tmp Energy: -0.915196922892 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.6649757146835391, 6.8560860980699729] Optimization terminated successfully. Current function value: -0.915197 Iterations: 78 Function evaluations: 168 Tmp Lattice Constants: [ 4.61749246 7.7605731 ] Tmp Energy: -0.915196922892 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.6649757146835391, 7.2369797701849707] Optimization terminated successfully. Current function value: -0.915197 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [ 4.6174925 7.76057286] Tmp Energy: -0.915196922892 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.6649757146835391, 7.6178734422999694] Optimization terminated successfully. Current function value: -0.915197 Iterations: 74 Function evaluations: 163 Tmp Lattice Constants: [ 4.61749249 7.76057274] Tmp Energy: -0.915196922892 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.6649757146835391, 7.9987671144149681] Optimization terminated successfully. Current function value: -0.915197 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [ 4.61749239 7.76057298] Tmp Energy: -0.915196922892 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.6649757146835391, 8.3796607865299677] Optimization terminated successfully. Current function value: -0.915197 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [ 4.61749241 7.76057276] Tmp Energy: -0.915196922892 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.6649757146835391, 8.7605544586449646] Optimization terminated successfully. Current function value: -0.915197 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [ 4.61749244 7.7605728 ] Tmp Energy: -0.915196922892 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.6649757146835391, 9.1414481307599633] Optimization terminated successfully. Current function value: -0.915197 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [ 4.61749253 7.76057278] Tmp Energy: -0.915196922892 -------- Lattice Constants: [ 4.61749249 7.76057274] Energy: -0.915196922892 Lattice Constants: 4.61749248878 7.76057273684 [ { "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" 4.6174924887823048 "source-unit" "angstrom" } "c" { "source-value" 7.7605727368365827 "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" 0.91519692289168719 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "K" "K" ] } "a" { "source-value" 4.6174924887823048 "source-unit" "angstrom" } "c" { "source-value" 7.7605727368365827 "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" } } ]