Element = Lattice = Model = Element: Au 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: -19.200576 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.64538447] Tmp Energy: -19.200576096000383 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -19.200576 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.64538447] Tmp Energy: -19.200576096000376 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -19.200576 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [2.64538446] Tmp Energy: -19.2005760960004 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -19.200576 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.64538449] Tmp Energy: -19.200576096000322 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -19.200576 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.64538447] Tmp Energy: -19.20057609600044 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.645384466508402, 3.4559157954294832] Optimization terminated successfully. Current function value: -19.200576 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.64536689 4.31995221] Tmp Energy: -19.200576129076545 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.645384466508402, 3.671910532643826] Optimization terminated successfully. Current function value: -19.200576 Iterations: 78 Function evaluations: 160 Tmp Lattice Constants: [2.64536688 4.31995221] Tmp Energy: -19.2005761290766 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.645384466508402, 3.8879052698581686] Optimization terminated successfully. Current function value: -19.200576 Iterations: 79 Function evaluations: 158 Tmp Lattice Constants: [2.64536689 4.31995218] Tmp Energy: -19.20057612907657 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.645384466508402, 4.103900007072511] Optimization terminated successfully. Current function value: -19.200576 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [2.64536687 4.31995223] Tmp Energy: -19.20057612907654 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.645384466508402, 4.319894744286854] Optimization terminated successfully. Current function value: -19.200576 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.64536688 4.31995217] Tmp Energy: -19.200576129076566 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.645384466508402, 4.535889481501197] Optimization terminated successfully. Current function value: -19.200576 Iterations: 71 Function evaluations: 145 Tmp Lattice Constants: [2.64536688 4.31995218] Tmp Energy: -19.20057612907658 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.645384466508402, 4.7518842187155395] Optimization terminated successfully. Current function value: -19.200576 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.64536687 4.31995221] Tmp Energy: -19.20057612907656 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.645384466508402, 4.967878955929882] Optimization terminated successfully. Current function value: -19.200576 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.64536688 4.31995218] Tmp Energy: -19.20057612907658 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.645384466508402, 5.183873693144225] Optimization terminated successfully. Current function value: -19.200576 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.64536687 4.31995219] Tmp Energy: -19.2005761290766 -------- Lattice Constants: [2.64536688 4.31995221] Energy: -19.2005761290766 Lattice Constants: 2.645366882503369 4.319952212717354 [ { "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" [ "Au" "Au" ] } "a" { "source-value" 2.645366882503369 "source-unit" "angstrom" } "c" { "source-value" 4.319952212717354 "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" 19.2005761290766 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Au" "Au" ] } "a" { "source-value" 2.645366882503369 "source-unit" "angstrom" } "c" { "source-value" 4.319952212717354 "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" } } ]