Element = Lattice = Model = Element: Au Lattice: hcp Model: MorseEIP_GuthikondaElliott_2011_AuCd__MO_703849496106_001 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: -3.799315 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [ 2.90693805] Tmp Energy: -3.79931468615 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.799315 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 2.90693803] Tmp Energy: -3.79931468615 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.799315 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.90693805] Tmp Energy: -3.79931468615 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.799315 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [ 2.90693805] Tmp Energy: -3.79931468615 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.799315 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [ 2.90693803] Tmp Energy: -3.79931468615 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.906938030477614, 3.7976079405659995] Optimization terminated successfully. Current function value: -3.817164 Iterations: 80 Function evaluations: 165 Tmp Lattice Constants: [ 2.86852007 4.86517785] Tmp Energy: -3.81716439129 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.906938030477614, 4.0349584368513742] Optimization terminated successfully. Current function value: -3.817164 Iterations: 75 Function evaluations: 152 Tmp Lattice Constants: [ 2.86851999 4.86517789] Tmp Energy: -3.81716439129 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.906938030477614, 4.2723089331367499] Optimization terminated successfully. Current function value: -3.817164 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [ 2.86851999 4.86517797] Tmp Energy: -3.81716439129 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.906938030477614, 4.5096594294221246] Optimization terminated successfully. Current function value: -3.817164 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [ 2.86851999 4.86517797] Tmp Energy: -3.81716439129 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.906938030477614, 4.7470099257074994] Optimization terminated successfully. Current function value: -3.817164 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [ 2.86852007 4.86517788] Tmp Energy: -3.81716439129 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.906938030477614, 4.9843604219928741] Optimization terminated successfully. Current function value: -3.817164 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [ 2.86852011 4.86517801] Tmp Energy: -3.81716439129 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.906938030477614, 5.2217109182782497] Optimization terminated successfully. Current function value: -3.817164 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [ 2.86852002 4.86517795] Tmp Energy: -3.81716439129 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.906938030477614, 5.4590614145636236] Optimization terminated successfully. Current function value: -3.817164 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [ 2.86852007 4.86517785] Tmp Energy: -3.81716439129 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.906938030477614, 5.6964119108489992] Optimization terminated successfully. Current function value: -3.817164 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [ 2.86852009 4.86517788] Tmp Energy: -3.81716439129 -------- Lattice Constants: [ 2.86852007 4.86517788] Energy: -3.81716439129 Lattice Constants: 2.86852007039 4.86517788375 [ { "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" 2.8685200703873237 "source-unit" "angstrom" } "c" { "source-value" 4.86517788374932 "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" 3.81716439128834 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Au" "Au" ] } "a" { "source-value" 2.8685200703873237 "source-unit" "angstrom" } "c" { "source-value" 4.86517788374932 "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" } } ]