Element = Lattice = Model = Element: Hg 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: -0.378166 Iterations: 34 Function evaluations: 69 Tmp Lattice Constants: [2.56758098] Tmp Energy: -0.37816587442555716 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.378166 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.56758098] Tmp Energy: -0.3781658744255575 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.378166 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.56758098] Tmp Energy: -0.3781658744255572 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.378166 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.56758099] Tmp Energy: -0.37816587442555816 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.378166 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.56758098] Tmp Energy: -0.3781658744255574 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.567580985603854, 3.354273753600941] Optimization terminated successfully. Current function value: -0.378166 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.56756391 4.1928979 ] Tmp Energy: -0.37816587507701027 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.567580985603854, 3.5639158632009993] Optimization terminated successfully. Current function value: -0.378166 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.56756389 4.19289792] Tmp Energy: -0.3781658750770103 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.567580985603854, 3.773557972801058] Optimization terminated successfully. Current function value: -0.378166 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.5675639 4.19289795] Tmp Energy: -0.3781658750770105 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.567580985603854, 3.9832000824011167] Optimization terminated successfully. Current function value: -0.378166 Iterations: 73 Function evaluations: 149 Tmp Lattice Constants: [2.56756388 4.19289799] Tmp Energy: -0.37816587507700994 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.567580985603854, 4.192842192001176] Optimization terminated successfully. Current function value: -0.378166 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [2.5675639 4.19289796] Tmp Energy: -0.37816587507701 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.567580985603854, 4.402484301601235] Optimization terminated successfully. Current function value: -0.378166 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [2.56756388 4.19289793] Tmp Energy: -0.3781658750770102 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.567580985603854, 4.612126411201293] Optimization terminated successfully. Current function value: -0.378166 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.56756389 4.19289795] Tmp Energy: -0.37816587507701 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.567580985603854, 4.821768520801352] Optimization terminated successfully. Current function value: -0.378166 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [2.56756392 4.19289785] Tmp Energy: -0.37816587507700883 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.567580985603854, 5.03141063040141] Optimization terminated successfully. Current function value: -0.378166 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [2.5675639 4.19289796] Tmp Energy: -0.37816587507701027 -------- Lattice Constants: [2.5675639 4.19289795] Energy: -0.3781658750770105 Lattice Constants: 2.5675639029908233 4.192897949437962 [ { "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" [ "Hg" "Hg" ] } "a" { "source-value" 2.5675639029908233 "source-unit" "angstrom" } "c" { "source-value" 4.192897949437962 "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" 0.3781658750770105 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Hg" "Hg" ] } "a" { "source-value" 2.5675639029908233 "source-unit" "angstrom" } "c" { "source-value" 4.192897949437962 "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" } } ]