Element = Lattice = Model = Element: Si 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: -24.501785 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.19220453] Tmp Energy: -24.5017845003 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -24.501785 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.19220454] Tmp Energy: -24.5017845003 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -24.501785 Iterations: 35 Function evaluations: 72 Tmp Lattice Constants: [2.19220453] Tmp Energy: -24.5017845003 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -24.501785 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.19220453] Tmp Energy: -24.5017845003 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -24.501785 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [2.19220451] Tmp Energy: -24.5017845003 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.192204526811838, 2.863884001337839] Optimization terminated successfully. Current function value: -24.893919 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.14851111 3.69537979] Tmp Energy: -24.893919428 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.192204526811838, 3.0428767514214536] Optimization terminated successfully. Current function value: -24.893919 Iterations: 77 Function evaluations: 157 Tmp Lattice Constants: [2.1485111 3.69537975] Tmp Energy: -24.893919428 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.192204526811838, 3.221869501505069] Optimization terminated successfully. Current function value: -24.893919 Iterations: 66 Function evaluations: 140 Tmp Lattice Constants: [2.1485111 3.69537975] Tmp Energy: -24.893919428 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.192204526811838, 3.4008622515886833] Optimization terminated successfully. Current function value: -24.893919 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.14851109 3.69537976] Tmp Energy: -24.893919428 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.192204526811838, 3.5798550016722985] Optimization terminated successfully. Current function value: -24.893919 Iterations: 68 Function evaluations: 141 Tmp Lattice Constants: [2.14851109 3.69537975] Tmp Energy: -24.893919428 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.192204526811838, 3.758847751755914] Optimization terminated successfully. Current function value: -24.893919 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.1485111 3.69537978] Tmp Energy: -24.893919428 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.192204526811838, 3.9378405018395286] Optimization terminated successfully. Current function value: -24.893919 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.1485111 3.69537979] Tmp Energy: -24.893919428 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.192204526811838, 4.116833251923143] Optimization terminated successfully. Current function value: -24.893919 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.14851111 3.69537982] Tmp Energy: -24.893919428 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.192204526811838, 4.295826002006758] Optimization terminated successfully. Current function value: -24.893919 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.1485111 3.69537977] Tmp Energy: -24.893919428 -------- Lattice Constants: [2.1485111 3.69537977] Energy: -24.893919428 Lattice Constants: 2.14851110206 3.69537976705 [ { "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" 2.1485111020558705 "source-unit" "angstrom" } "c" { "source-value" 3.695379767052544 "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" 24.893919427956234 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.1485111020558705 "source-unit" "angstrom" } "c" { "source-value" 3.695379767052544 "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" } } ]