Element = Lattice = Model = Element: Np Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_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: -24.291800 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [3.69576991] Tmp Energy: -24.291799990412112 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -24.291800 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.69576991] Tmp Energy: -24.2917999904121 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -24.291800 Iterations: 40 Function evaluations: 87 Tmp Lattice Constants: [3.69576992] Tmp Energy: -24.291799990412226 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -24.291800 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.69576992] Tmp Energy: -24.29179999041213 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -24.291800 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [3.69576994] Tmp Energy: -24.291799990412077 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.6957699172198772, 4.82813360208892] Optimization terminated successfully. Current function value: -24.291800 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [3.69574534 6.03524719] Tmp Energy: -24.29180003225877 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.6957699172198772, 5.129891952219477] Optimization terminated successfully. Current function value: -24.291800 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [3.69574537 6.03524719] Tmp Energy: -24.29180003225877 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.6957699172198772, 5.431650302350035] Optimization terminated successfully. Current function value: -24.291800 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [3.69574534 6.03524726] Tmp Energy: -24.29180003225882 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.6957699172198772, 5.733408652480592] Optimization terminated successfully. Current function value: -24.291800 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [3.69574532 6.03524729] Tmp Energy: -24.291800032258795 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.6957699172198772, 6.03516700261115] Optimization terminated successfully. Current function value: -24.291800 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [3.69574534 6.03524729] Tmp Energy: -24.291800032258763 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.6957699172198772, 6.336925352741708] Optimization terminated successfully. Current function value: -24.291800 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [3.69574532 6.03524734] Tmp Energy: -24.291800032258845 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.6957699172198772, 6.638683702872266] Optimization terminated successfully. Current function value: -24.291800 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [3.69574533 6.03524734] Tmp Energy: -24.291800032258777 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.6957699172198772, 6.940442053002822] Optimization terminated successfully. Current function value: -24.291800 Iterations: 79 Function evaluations: 166 Tmp Lattice Constants: [3.69574532 6.03524723] Tmp Energy: -24.29180003225876 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.6957699172198772, 7.2422004031333795] Optimization terminated successfully. Current function value: -24.291800 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [3.69574537 6.03524723] Tmp Energy: -24.291800032258823 -------- Lattice Constants: [3.69574532 6.03524734] Energy: -24.291800032258845 Lattice Constants: 3.695745324630734 6.035247335514167 [ { "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" [ "Np" "Np" ] } "a" { "source-value" 3.695745324630734 "source-unit" "angstrom" } "c" { "source-value" 6.035247335514167 "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" 24.291800032258845 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Np" "Np" ] } "a" { "source-value" 3.695745324630734 "source-unit" "angstrom" } "c" { "source-value" 6.035247335514167 "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" } } ]