Element = Lattice = Model = Element: Ne Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_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: -0.030370 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [1.12817804] Tmp Energy: -0.03036968671945981 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.030370 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [1.12817803] Tmp Energy: -0.030369686719459953 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.030370 Iterations: 39 Function evaluations: 81 Tmp Lattice Constants: [1.12817804] Tmp Energy: -0.030369686719459766 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.030370 Iterations: 40 Function evaluations: 86 Tmp Lattice Constants: [1.12817803] Tmp Energy: -0.030369686719459877 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.030370 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [1.12817804] Tmp Energy: -0.03036968671945977 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.1281780287623375, 1.4738456050595685] Optimization terminated successfully. Current function value: -0.030370 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [1.12817052 1.84233153] Tmp Energy: -0.030369686771776705 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.1281780287623375, 1.5659609553757916] Optimization terminated successfully. Current function value: -0.030370 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [1.12817052 1.84233151] Tmp Energy: -0.030369686771776618 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.1281780287623375, 1.6580763056920147] Optimization terminated successfully. Current function value: -0.030370 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [1.12817052 1.84233152] Tmp Energy: -0.0303696867717768 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.1281780287623375, 1.7501916560082376] Optimization terminated successfully. Current function value: -0.030370 Iterations: 64 Function evaluations: 136 Tmp Lattice Constants: [1.12817053 1.84233152] Tmp Energy: -0.030369686771776722 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.1281780287623375, 1.8423070063244606] Optimization terminated successfully. Current function value: -0.030370 Iterations: 62 Function evaluations: 138 Tmp Lattice Constants: [1.12817052 1.84233151] Tmp Energy: -0.030369686771776695 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.1281780287623375, 1.9344223566406837] Optimization terminated successfully. Current function value: -0.030370 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [1.12817053 1.84233149] Tmp Energy: -0.030369686771776726 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.1281780287623375, 2.026537706956907] Optimization terminated successfully. Current function value: -0.030370 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [1.12817053 1.84233152] Tmp Energy: -0.03036968677177665 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.1281780287623375, 2.1186530572731295] Optimization terminated successfully. Current function value: -0.030370 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [1.12817052 1.84233151] Tmp Energy: -0.030369686771776698 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.1281780287623375, 2.210768407589353] Optimization terminated successfully. Current function value: -0.030370 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [1.12817053 1.84233151] Tmp Energy: -0.03036968677177675 -------- Lattice Constants: [1.12817052 1.84233152] Energy: -0.0303696867717768 Lattice Constants: 1.1281705235712918 1.842331519762023 [ { "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" 1.1281705235712918 "source-unit" "angstrom" } "c" { "source-value" 1.842331519762023 "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" 0.0303696867717768 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ne" "Ne" ] } "a" { "source-value" 1.1281705235712918 "source-unit" "angstrom" } "c" { "source-value" 1.842331519762023 "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" } } ]