Element = Lattice = Model = Element: Ne Lattice: hcp Model: LJ_Shifted_Bernardes_1958MedCutoff_Ne__MO_160637895352_003 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: -0.025799 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.99118262] Tmp Energy: -0.02579914292307821 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.025799 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.99118266] Tmp Energy: -0.0257991429230782 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.025799 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.99118266] Tmp Energy: -0.025799142923078316 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.025799 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.99118265] Tmp Energy: -0.025799142923078347 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.025799 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.99118268] Tmp Energy: -0.02579914292307812 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9911826496943847, 3.9076646502492824] Optimization terminated successfully. Current function value: -0.025799 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.99116276 4.88464584] Tmp Energy: -0.02579914296754704 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9911826496943847, 4.151893690889862] Optimization terminated successfully. Current function value: -0.025799 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.99116273 4.88464589] Tmp Energy: -0.025799142967546974 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9911826496943847, 4.3961227315304425] Optimization terminated successfully. Current function value: -0.025799 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.99116278 4.88464573] Tmp Energy: -0.025799142967547074 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9911826496943847, 4.640351772171022] Optimization terminated successfully. Current function value: -0.025799 Iterations: 77 Function evaluations: 158 Tmp Lattice Constants: [2.99116277 4.88464582] Tmp Energy: -0.02579914296754709 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9911826496943847, 4.884580812811603] Optimization terminated successfully. Current function value: -0.025799 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.99116278 4.88464582] Tmp Energy: -0.025799142967547047 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9911826496943847, 5.128809853452183] Optimization terminated successfully. Current function value: -0.025799 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.99116278 4.88464574] Tmp Energy: -0.025799142967547005 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9911826496943847, 5.373038894092764] Optimization terminated successfully. Current function value: -0.025799 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [2.99116277 4.88464582] Tmp Energy: -0.025799142967547095 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9911826496943847, 5.617267934733342] Optimization terminated successfully. Current function value: -0.025799 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.99116276 4.88464579] Tmp Energy: -0.025799142967547106 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9911826496943847, 5.861496975373923] Optimization terminated successfully. Current function value: -0.025799 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.99116279 4.88464574] Tmp Energy: -0.02579914296754707 -------- Lattice Constants: [2.99116276 4.88464579] Energy: -0.025799142967547106 Lattice Constants: 2.991162756084711 4.88464579102567 [ { "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" [ "Ne" "Ne" ] } "a" { "source-value" 2.991162756084711 "source-unit" "angstrom" } "c" { "source-value" 4.88464579102567 "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" 0.025799142967547106 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ne" "Ne" ] } "a" { "source-value" 2.991162756084711 "source-unit" "angstrom" } "c" { "source-value" 4.88464579102567 "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" } } ]