Element = Lattice = Model = Element: Ge 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: -20.853895 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.36994845] Tmp Energy: -20.8538945137 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -20.853895 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.36994842] Tmp Energy: -20.8538945137 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -20.853895 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.36994845] Tmp Energy: -20.8538945137 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -20.853895 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.36994845] Tmp Energy: -20.8538945137 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -20.853895 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.36994842] Tmp Energy: -20.8538945137 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.369948424026371, 3.0960876563081356] Optimization terminated successfully. Current function value: -21.187647 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.32271236 3.99500112] Tmp Energy: -21.1876473152 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.369948424026371, 3.2895931348273937] Optimization terminated successfully. Current function value: -21.187647 Iterations: 78 Function evaluations: 156 Tmp Lattice Constants: [2.32271235 3.99500111] Tmp Energy: -21.1876473152 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.369948424026371, 3.483098613346652] Optimization terminated successfully. Current function value: -21.187647 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.32271234 3.99500113] Tmp Energy: -21.1876473152 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.369948424026371, 3.6766040918659106] Optimization terminated successfully. Current function value: -21.187647 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.32271235 3.99500113] Tmp Energy: -21.1876473152 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.369948424026371, 3.870109570385169] Optimization terminated successfully. Current function value: -21.187647 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.32271236 3.99500114] Tmp Energy: -21.1876473152 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.369948424026371, 4.063615048904428] Optimization terminated successfully. Current function value: -21.187647 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [2.32271236 3.99500112] Tmp Energy: -21.1876473152 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.369948424026371, 4.2571205274236865] Optimization terminated successfully. Current function value: -21.187647 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.32271235 3.99500112] Tmp Energy: -21.1876473152 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.369948424026371, 4.4506260059429446] Optimization terminated successfully. Current function value: -21.187647 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.32271235 3.99500115] Tmp Energy: -21.1876473152 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.369948424026371, 4.644131484462203] Optimization terminated successfully. Current function value: -21.187647 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.32271236 3.99500113] Tmp Energy: -21.1876473152 -------- Lattice Constants: [2.32271235 3.99500112] Energy: -21.1876473152 Lattice Constants: 2.32271235362 3.99500111945 [ { "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" [ "Ge" "Ge" ] } "a" { "source-value" 2.3227123536223857 "source-unit" "angstrom" } "c" { "source-value" 3.995001119450401 "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" 21.187647315200216 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ge" "Ge" ] } "a" { "source-value" 2.3227123536223857 "source-unit" "angstrom" } "c" { "source-value" 3.995001119450401 "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" } } ]