Element = Lattice = Model = Element: Sc 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: -12.742153 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.35742693] Tmp Energy: -12.74215262 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -12.742153 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.35742697] Tmp Energy: -12.74215262 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -12.742153 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.35742697] Tmp Energy: -12.74215262 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -12.742153 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.35742697] Tmp Energy: -12.74215262 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -12.742153 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [3.35742697] Tmp Energy: -12.74215262 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.3574269711971283, 4.386124228315178] Optimization terminated successfully. Current function value: -12.946082 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [3.2905092 5.65958485] Tmp Energy: -12.9460823995 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.3574269711971283, 4.660256992584877] Optimization terminated successfully. Current function value: -12.946082 Iterations: 81 Function evaluations: 163 Tmp Lattice Constants: [3.29050919 5.65958487] Tmp Energy: -12.9460823995 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.3574269711971283, 4.934389756854576] Optimization terminated successfully. Current function value: -12.946082 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [3.29050919 5.65958491] Tmp Energy: -12.9460823995 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.3574269711971283, 5.208522521124274] Optimization terminated successfully. Current function value: -12.946082 Iterations: 67 Function evaluations: 140 Tmp Lattice Constants: [3.29050918 5.65958494] Tmp Energy: -12.9460823995 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.3574269711971283, 5.482655285393973] Optimization terminated successfully. Current function value: -12.946082 Iterations: 66 Function evaluations: 140 Tmp Lattice Constants: [3.29050918 5.6595849 ] Tmp Energy: -12.9460823995 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.3574269711971283, 5.756788049663672] Optimization terminated successfully. Current function value: -12.946082 Iterations: 66 Function evaluations: 148 Tmp Lattice Constants: [3.29050917 5.6595849 ] Tmp Energy: -12.9460823995 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.3574269711971283, 6.0309208139333705] Optimization terminated successfully. Current function value: -12.946082 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [3.29050918 5.65958495] Tmp Energy: -12.9460823995 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.3574269711971283, 6.3050535782030686] Optimization terminated successfully. Current function value: -12.946082 Iterations: 71 Function evaluations: 158 Tmp Lattice Constants: [3.29050918 5.659585 ] Tmp Energy: -12.9460823995 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.3574269711971283, 6.5791863424727675] Optimization terminated successfully. Current function value: -12.946082 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [3.29050917 5.65958498] Tmp Energy: -12.9460823995 -------- Lattice Constants: [3.29050918 5.65958495] Energy: -12.9460823995 Lattice Constants: 3.29050917518 5.65958495497 [ { "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" [ "Sc" "Sc" ] } "a" { "source-value" 3.290509175181743 "source-unit" "angstrom" } "c" { "source-value" 5.659584954971018 "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" 12.946082399549862 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Sc" "Sc" ] } "a" { "source-value" 3.290509175181743 "source-unit" "angstrom" } "c" { "source-value" 5.659584954971018 "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" } } ]