Element = Lattice = Model = Element: K Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_K__MO_836927321152_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: -0.942171 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [4.63441756] Tmp Energy: -0.9421711072072927 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.942171 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [4.63441755] Tmp Energy: -0.9421711072072914 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.942171 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [4.63441767] Tmp Energy: -0.9421711072072937 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.942171 Iterations: 39 Function evaluations: 86 Tmp Lattice Constants: [4.63441756] Tmp Energy: -0.9421711072072959 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.942171 Iterations: 38 Function evaluations: 85 Tmp Lattice Constants: [4.63441764] Tmp Energy: -0.9421711072072911 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.634417556691922, 6.054377743408608] Optimization terminated successfully. Current function value: -0.942172 Iterations: 69 Function evaluations: 155 Tmp Lattice Constants: [4.63281878 7.5731829 ] Tmp Energy: -0.9421719880942228 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.634417556691922, 6.432776352371646] Optimization terminated successfully. Current function value: -0.942172 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [4.63281865 7.57318301] Tmp Energy: -0.9421719880942223 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.634417556691922, 6.811174961334684] Optimization terminated successfully. Current function value: -0.942172 Iterations: 69 Function evaluations: 156 Tmp Lattice Constants: [4.63281871 7.5731829 ] Tmp Energy: -0.9421719880942278 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.634417556691922, 7.189573570297722] Optimization terminated successfully. Current function value: -0.942172 Iterations: 61 Function evaluations: 136 Tmp Lattice Constants: [4.63281886 7.57318263] Tmp Energy: -0.9421719880942202 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.634417556691922, 7.56797217926076] Optimization terminated successfully. Current function value: -0.942172 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [4.63281872 7.57318297] Tmp Energy: -0.9421719880942233 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.634417556691922, 7.946370788223798] Optimization terminated successfully. Current function value: -0.942172 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [4.63281871 7.57318302] Tmp Energy: -0.9421719880942263 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.634417556691922, 8.324769397186836] Optimization terminated successfully. Current function value: -0.942172 Iterations: 78 Function evaluations: 160 Tmp Lattice Constants: [4.63281888 7.57318281] Tmp Energy: -0.9421719880942249 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.634417556691922, 8.703168006149873] Optimization terminated successfully. Current function value: -0.942172 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [4.63281875 7.57318276] Tmp Energy: -0.9421719880942284 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.634417556691922, 9.081566615112912] Optimization terminated successfully. Current function value: -0.942172 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [4.63281884 7.57318273] Tmp Energy: -0.9421719880942334 -------- Lattice Constants: [4.63281884 7.57318273] Energy: -0.9421719880942334 Lattice Constants: 4.632818841660054 7.573182732911669 [ { "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" 4.632818841660054 "source-unit" "angstrom" } "c" { "source-value" 7.573182732911669 "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" 0.9421719880942334 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "K" "K" ] } "a" { "source-value" 4.632818841660054 "source-unit" "angstrom" } "c" { "source-value" 7.573182732911669 "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" } } ]