Element = Lattice = Model = Element: C Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_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: -49.164962 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [1.50096956] Tmp Energy: -49.1649624175 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -49.164962 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [1.50096956] Tmp Energy: -49.1649624175 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -49.164962 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [1.50096955] Tmp Energy: -49.1649624175 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -49.164962 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [1.50096956] Tmp Energy: -49.1649624175 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -49.164962 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [1.50096956] Tmp Energy: -49.1649624175 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.500969555607297, 1.9608584163679463] Optimization terminated successfully. Current function value: -49.951815 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [1.47105333 2.53017111] Tmp Energy: -49.9518153669 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.500969555607297, 2.083412067390943] Optimization terminated successfully. Current function value: -49.951815 Iterations: 80 Function evaluations: 162 Tmp Lattice Constants: [1.47105333 2.53017111] Tmp Energy: -49.9518153669 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.500969555607297, 2.20596571841394] Optimization terminated successfully. Current function value: -49.951815 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [1.47105334 2.5301711 ] Tmp Energy: -49.9518153669 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.500969555607297, 2.328519369436936] Optimization terminated successfully. Current function value: -49.951815 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [1.47105334 2.53017112] Tmp Energy: -49.9518153669 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.500969555607297, 2.451073020459933] Optimization terminated successfully. Current function value: -49.951815 Iterations: 62 Function evaluations: 134 Tmp Lattice Constants: [1.47105333 2.53017113] Tmp Energy: -49.9518153669 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.500969555607297, 2.5736266714829297] Optimization terminated successfully. Current function value: -49.951815 Iterations: 69 Function evaluations: 143 Tmp Lattice Constants: [1.47105333 2.53017112] Tmp Energy: -49.9518153669 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.500969555607297, 2.6961803225059264] Optimization terminated successfully. Current function value: -49.951815 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [1.47105334 2.53017115] Tmp Energy: -49.9518153669 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.500969555607297, 2.8187339735289227] Optimization terminated successfully. Current function value: -49.951815 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [1.47105332 2.53017114] Tmp Energy: -49.9518153669 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.500969555607297, 2.9412876245519195] Optimization terminated successfully. Current function value: -49.951815 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [1.47105333 2.53017114] Tmp Energy: -49.9518153669 -------- Lattice Constants: [1.47105333 2.53017113] Energy: -49.9518153669 Lattice Constants: 1.47105332746 2.53017112943 [ { "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" [ "C" "C" ] } "a" { "source-value" 1.47105332745719 "source-unit" "angstrom" } "c" { "source-value" 2.530171129432932 "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" 49.95181536694461 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 1.47105332745719 "source-unit" "angstrom" } "c" { "source-value" 2.530171129432932 "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" } } ]