Element = Lattice = Model = Element: Cu Lattice: hcp Model: EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002 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: -3.444984 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 2.55624384] Tmp Energy: -3.44498398176 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.444984 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [ 2.55624385] Tmp Energy: -3.44498398176 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.444984 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [ 2.55624384] Tmp Energy: -3.44498398176 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.444984 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [ 2.55624379] Tmp Energy: -3.44498398176 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.444984 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 2.55624384] Tmp Energy: -3.44498398176 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5562438428401966, 3.3394629723145153] Optimization terminated successfully. Current function value: -3.453713 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [ 2.52010412 4.29501693] Tmp Energy: -3.45371345846 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5562438428401966, 3.548179408084172] Optimization terminated successfully. Current function value: -3.453713 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [ 2.5201041 4.2950169] Tmp Energy: -3.45371345846 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5562438428401966, 3.7568958438538296] Optimization terminated successfully. Current function value: -3.453713 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [ 2.52010407 4.29501684] Tmp Energy: -3.45371345846 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5562438428401966, 3.9656122796234863] Optimization terminated successfully. Current function value: -3.453713 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [ 2.52010412 4.29501687] Tmp Energy: -3.45371345846 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5562438428401966, 4.1743287153931439] Optimization terminated successfully. Current function value: -3.453713 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [ 2.52010408 4.29501691] Tmp Energy: -3.45371345846 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5562438428401966, 4.3830451511628015] Optimization terminated successfully. Current function value: -3.453713 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [ 2.5201041 4.29501697] Tmp Energy: -3.45371345846 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5562438428401966, 4.5917615869324591] Optimization terminated successfully. Current function value: -3.453713 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [ 2.52010412 4.29501687] Tmp Energy: -3.45371345846 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5562438428401966, 4.8004780227021149] Optimization terminated successfully. Current function value: -3.453713 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [ 2.52010413 4.29501683] Tmp Energy: -3.45371345846 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5562438428401966, 5.0091944584717725] Optimization terminated successfully. Current function value: -3.453713 Iterations: 73 Function evaluations: 161 Tmp Lattice Constants: [ 2.52010411 4.29501687] Tmp Energy: -3.45371345846 -------- Lattice Constants: [ 2.52010411 4.29501687] Energy: -3.45371345846 Lattice Constants: 2.52010411296 4.29501687405 [ { "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" [ "Cu" "Cu" ] } "a" { "source-value" 2.5201041129592783 "source-unit" "angstrom" } "c" { "source-value" 4.2950168740468824 "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" 3.4537134584599376 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5201041129592783 "source-unit" "angstrom" } "c" { "source-value" 4.2950168740468824 "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" } } ]