Element = Lattice = Model = Element: Cd 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: -0.291343 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.84393592] Tmp Energy: -0.291343046413 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.291343 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.84393591] Tmp Energy: -0.291343046413 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.291343 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.84393591] Tmp Energy: -0.291343046413 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.291343 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.84393592] Tmp Energy: -0.291343046413 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.291343 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.84393592] Tmp Energy: -0.291343046413 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.843935922905803, 3.715302331888201] Optimization terminated successfully. Current function value: -0.296006 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [2.78725266 4.79399758] Tmp Energy: -0.296005796808 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.843935922905803, 3.947508727631213] Optimization terminated successfully. Current function value: -0.296006 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.78725266 4.79399759] Tmp Energy: -0.296005796808 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.843935922905803, 4.179715123374226] Optimization terminated successfully. Current function value: -0.296006 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [2.78725265 4.79399765] Tmp Energy: -0.296005796808 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.843935922905803, 4.411921519117238] Optimization terminated successfully. Current function value: -0.296006 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.78725266 4.79399765] Tmp Energy: -0.296005796808 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.843935922905803, 4.644127914860251] Optimization terminated successfully. Current function value: -0.296006 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.78725265 4.79399763] Tmp Energy: -0.296005796808 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.843935922905803, 4.876334310603264] Optimization terminated successfully. Current function value: -0.296006 Iterations: 63 Function evaluations: 141 Tmp Lattice Constants: [2.78725267 4.79399758] Tmp Energy: -0.296005796808 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.843935922905803, 5.108540706346276] Optimization terminated successfully. Current function value: -0.296006 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [2.78725267 4.79399762] Tmp Energy: -0.296005796808 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.843935922905803, 5.340747102089288] Optimization terminated successfully. Current function value: -0.296006 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.78725266 4.79399764] Tmp Energy: -0.296005796808 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.843935922905803, 5.572953497832301] Optimization terminated successfully. Current function value: -0.296006 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [2.78725267 4.79399765] Tmp Energy: -0.296005796808 -------- Lattice Constants: [2.78725266 4.79399758] Energy: -0.296005796808 Lattice Constants: 2.78725265704 4.79399758468 [ { "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" [ "Cd" "Cd" ] } "a" { "source-value" 2.7872526570376417 "source-unit" "angstrom" } "c" { "source-value" 4.793997584679097 "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" 0.2960057968076535 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cd" "Cd" ] } "a" { "source-value" 2.7872526570376417 "source-unit" "angstrom" } "c" { "source-value" 4.793997584679097 "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" } } ]