Element = Lattice = Model = Element: Am 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: -2.986596 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.55492267] Tmp Energy: -2.98659556722 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.986596 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.55492263] Tmp Energy: -2.98659556722 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.986596 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.55492266] Tmp Energy: -2.98659556722 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.986596 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.55492266] Tmp Energy: -2.98659556722 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.986596 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [3.55492263] Tmp Energy: -2.98659556722 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.5549226552248, 4.6441315095257005] Optimization terminated successfully. Current function value: -3.034394 Iterations: 81 Function evaluations: 168 Tmp Lattice Constants: [3.48406852 5.99250172] Tmp Energy: -3.03439407381 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.5549226552248, 4.934389728871056] Optimization terminated successfully. Current function value: -3.034394 Iterations: 80 Function evaluations: 160 Tmp Lattice Constants: [3.48406853 5.99250172] Tmp Energy: -3.03439407381 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.5549226552248, 5.224647948216413] Optimization terminated successfully. Current function value: -3.034394 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.48406856 5.99250167] Tmp Energy: -3.03439407381 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.5549226552248, 5.514906167561769] Optimization terminated successfully. Current function value: -3.034394 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [3.48406853 5.99250172] Tmp Energy: -3.03439407381 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.5549226552248, 5.805164386907125] Optimization terminated successfully. Current function value: -3.034394 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [3.48406853 5.99250171] Tmp Energy: -3.03439407381 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.5549226552248, 6.095422606252482] Optimization terminated successfully. Current function value: -3.034394 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [3.48406856 5.99250167] Tmp Energy: -3.03439407381 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.5549226552248, 6.385680825597839] Optimization terminated successfully. Current function value: -3.034394 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [3.48406857 5.99250171] Tmp Energy: -3.03439407381 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.5549226552248, 6.675939044943194] Optimization terminated successfully. Current function value: -3.034394 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.48406853 5.99250174] Tmp Energy: -3.03439407381 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.5549226552248, 6.96619726428855] Optimization terminated successfully. Current function value: -3.034394 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [3.48406857 5.99250173] Tmp Energy: -3.03439407381 -------- Lattice Constants: [3.48406853 5.99250171] Energy: -3.03439407381 Lattice Constants: 3.48406852768 5.99250170876 [ { "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" [ "Am" "Am" ] } "a" { "source-value" 3.484068527681427 "source-unit" "angstrom" } "c" { "source-value" 5.992501708762877 "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" 3.0343940738054003 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Am" "Am" ] } "a" { "source-value" 3.484068527681427 "source-unit" "angstrom" } "c" { "source-value" 5.992501708762877 "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" } } ]