Element = Lattice = Model = Element: Na 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: -5.686769 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.27841982] Tmp Energy: -5.68676936113 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.686769 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.2784198] Tmp Energy: -5.68676936113 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.686769 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [3.27841979] Tmp Energy: -5.68676936113 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.686769 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.27841982] Tmp Energy: -5.68676936113 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.686769 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.27841981] Tmp Energy: -5.68676936113 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.278419816400859, 4.282909713499207] Optimization terminated successfully. Current function value: -5.777782 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [3.21307674 5.52640326] Tmp Energy: -5.77778235208 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.278419816400859, 4.550591570592908] Optimization terminated successfully. Current function value: -5.777782 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.21307676 5.52640332] Tmp Energy: -5.77778235208 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.278419816400859, 4.818273427686608] Optimization terminated successfully. Current function value: -5.777782 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [3.21307674 5.52640327] Tmp Energy: -5.77778235208 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.278419816400859, 5.085955284780309] Optimization terminated successfully. Current function value: -5.777782 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.21307676 5.52640324] Tmp Energy: -5.77778235208 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.278419816400859, 5.353637141874009] Optimization terminated successfully. Current function value: -5.777782 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [3.21307675 5.52640332] Tmp Energy: -5.77778235208 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.278419816400859, 5.62131899896771] Optimization terminated successfully. Current function value: -5.777782 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [3.21307674 5.52640328] Tmp Energy: -5.77778235208 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.278419816400859, 5.88900085606141] Optimization terminated successfully. Current function value: -5.777782 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [3.21307673 5.52640331] Tmp Energy: -5.77778235208 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.278419816400859, 6.15668271315511] Optimization terminated successfully. Current function value: -5.777782 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.21307673 5.52640332] Tmp Energy: -5.77778235208 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.278419816400859, 6.4243645702488115] Optimization terminated successfully. Current function value: -5.777782 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [3.21307675 5.52640326] Tmp Energy: -5.77778235208 -------- Lattice Constants: [3.21307673 5.52640331] Energy: -5.77778235208 Lattice Constants: 3.21307673199 5.52640331383 [ { "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" [ "Na" "Na" ] } "a" { "source-value" 3.2130767319910083 "source-unit" "angstrom" } "c" { "source-value" 5.526403313834459 "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" 5.777782352076052 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Na" "Na" ] } "a" { "source-value" 3.2130767319910083 "source-unit" "angstrom" } "c" { "source-value" 5.526403313834459 "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" } } ]