Element = Lattice = Model = Element: Xe Lattice: hcp Model: LJ_Shifted_Bernardes_1958HighCutoff_Xe__MO_796748253903_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: -0.170402 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [4.3408] Tmp Energy: -0.1704018020073987 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.170402 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [4.3408] Tmp Energy: -0.17040180200739843 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.170402 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [4.34080005] Tmp Energy: -0.170401802007397 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.170402 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [4.34079998] Tmp Energy: -0.17040180200739846 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.170402 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [4.3408] Tmp Energy: -0.1704018020073984 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.340799999237065, 5.670797372589024] Optimization terminated successfully. Current function value: -0.170402 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [4.34101676 7.08778888] Tmp Energy: -0.17040181837927437 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.340799999237065, 6.025222208375837] Optimization terminated successfully. Current function value: -0.170402 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [4.34101678 7.08778893] Tmp Energy: -0.1704018183792742 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.340799999237065, 6.379647044162652] Optimization terminated successfully. Current function value: -0.170402 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [4.34101678 7.08778895] Tmp Energy: -0.17040181837927418 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.340799999237065, 6.7340718799494645] Optimization terminated successfully. Current function value: -0.170402 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [4.34101682 7.08778895] Tmp Energy: -0.17040181837927368 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.340799999237065, 7.088496715736279] Optimization terminated successfully. Current function value: -0.170402 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [4.34101682 7.08778882] Tmp Energy: -0.17040181837927326 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.340799999237065, 7.442921551523094] Optimization terminated successfully. Current function value: -0.170402 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [4.34101683 7.08778908] Tmp Energy: -0.17040181837927315 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.340799999237065, 7.797346387309908] Optimization terminated successfully. Current function value: -0.170402 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [4.34101681 7.08778908] Tmp Energy: -0.17040181837927362 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.340799999237065, 8.15177122309672] Optimization terminated successfully. Current function value: -0.170402 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [4.34101683 7.08778891] Tmp Energy: -0.1704018183792744 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.340799999237065, 8.506196058883535] Optimization terminated successfully. Current function value: -0.170402 Iterations: 75 Function evaluations: 163 Tmp Lattice Constants: [4.34101684 7.08778903] Tmp Energy: -0.17040181837927276 -------- Lattice Constants: [4.34101683 7.08778891] Energy: -0.1704018183792744 Lattice Constants: 4.341016833680422 7.087788911449863 [ { "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" [ "Xe" "Xe" ] } "a" { "source-value" 4.341016833680422 "source-unit" "angstrom" } "c" { "source-value" 7.087788911449863 "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" 0.1704018183792744 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Xe" "Xe" ] } "a" { "source-value" 4.341016833680422 "source-unit" "angstrom" } "c" { "source-value" 7.087788911449863 "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" } } ]