Element = Lattice = Model = Element: Si Lattice: hcp Model: Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 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: -4.187413 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.72173311] Tmp Energy: -4.187412511406562 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.187413 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.72173309] Tmp Energy: -4.187412511406558 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.187413 Iterations: 33 Function evaluations: 74 Tmp Lattice Constants: [2.72173311] Tmp Energy: -4.187412511406564 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.187413 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.72173309] Tmp Energy: -4.187412511406558 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.187413 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.7217331] Tmp Energy: -4.187412511406566 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.721733099222182, 3.555657231540376] Optimization terminated successfully. Current function value: -4.187457 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.7179116 4.4569708] Tmp Energy: -4.187457169633963 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.721733099222182, 3.777885808511649] Optimization terminated successfully. Current function value: -4.187457 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.71791159 4.45697075] Tmp Energy: -4.187457169633963 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.721733099222182, 4.000114385482923] Optimization terminated successfully. Current function value: -4.187457 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.71791158 4.45697082] Tmp Energy: -4.187457169633963 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.721733099222182, 4.222342962454196] Optimization terminated successfully. Current function value: -4.187457 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.71791159 4.45697077] Tmp Energy: -4.187457169633963 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.721733099222182, 4.4445715394254695] Optimization terminated successfully. Current function value: -4.187457 Iterations: 62 Function evaluations: 139 Tmp Lattice Constants: [2.71791161 4.45697074] Tmp Energy: -4.187457169633963 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.721733099222182, 4.666800116396743] Optimization terminated successfully. Current function value: -4.187457 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.71791159 4.4569708 ] Tmp Energy: -4.187457169633963 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.721733099222182, 4.889028693368017] Optimization terminated successfully. Current function value: -4.187457 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.71791158 4.45697081] Tmp Energy: -4.187457169633963 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.721733099222182, 5.11125727033929] Optimization terminated successfully. Current function value: -4.187457 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [2.7179116 4.45697074] Tmp Energy: -4.187457169633963 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.721733099222182, 5.3334858473105635] Optimization terminated successfully. Current function value: -4.187457 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.7179116 4.45697077] Tmp Energy: -4.187457169633964 -------- Lattice Constants: [2.7179116 4.45697077] Energy: -4.187457169633964 Lattice Constants: 2.7179116006495967 4.45697077364561 [ { "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" [ "Si" "Si" ] } "a" { "source-value" 2.7179116006495967 "source-unit" "angstrom" } "c" { "source-value" 4.45697077364561 "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" 4.187457169633964 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.7179116006495967 "source-unit" "angstrom" } "c" { "source-value" 4.45697077364561 "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" } } ]