Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_Hale_Wong_pairHybrid_PdAgH__MO_104806802344_004 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: -2.781520 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [2.91657082] Tmp Energy: -2.78151988899 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.781520 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.91657079] Tmp Energy: -2.78151988899 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.781520 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.91657079] Tmp Energy: -2.78151988899 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.781520 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.9165708] Tmp Energy: -2.78151988899 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.781520 Iterations: 33 Function evaluations: 74 Tmp Lattice Constants: [2.91657082] Tmp Energy: -2.78151988899 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9165707990527157, 3.810192136736301] Optimization terminated successfully. Current function value: -2.794778 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [2.85932125 4.91754028] Tmp Energy: -2.79477769704 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9165707990527157, 4.04832914528232] Optimization terminated successfully. Current function value: -2.794778 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.85932127 4.91754037] Tmp Energy: -2.79477769704 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9165707990527157, 4.286466153828339] Optimization terminated successfully. Current function value: -2.794778 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.85932125 4.91754029] Tmp Energy: -2.79477769704 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9165707990527157, 4.5246031623743574] Optimization terminated successfully. Current function value: -2.794778 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.85932125 4.91754026] Tmp Energy: -2.79477769704 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9165707990527157, 4.7627401709203765] Optimization terminated successfully. Current function value: -2.794778 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.85932123 4.91754034] Tmp Energy: -2.79477769704 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9165707990527157, 5.0008771794663955] Optimization terminated successfully. Current function value: -2.794778 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [2.85932129 4.91754029] Tmp Energy: -2.79477769704 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9165707990527157, 5.239014188012415] Optimization terminated successfully. Current function value: -2.794778 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [2.85932126 4.91754032] Tmp Energy: -2.79477769704 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9165707990527157, 5.477151196558433] Optimization terminated successfully. Current function value: -2.794778 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.85932125 4.91754029] Tmp Energy: -2.79477769704 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9165707990527157, 5.715288205104452] Optimization terminated successfully. Current function value: -2.794778 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.85932125 4.91754025] Tmp Energy: -2.79477769704 -------- Lattice Constants: [2.85932125 4.91754026] Energy: -2.79477769704 Lattice Constants: 2.85932124783 4.9175402596 [ { "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" [ "Ag" "Ag" ] } "a" { "source-value" 2.859321247825351 "source-unit" "angstrom" } "c" { "source-value" 4.917540259596786 "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" 2.794777697041049 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.859321247825351 "source-unit" "angstrom" } "c" { "source-value" 4.917540259596786 "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" } } ]