Element = Lattice = Model = Element: Al Lattice: hcp Model: IMD_EAM_Schopf_AlNiCo_A__MO_122703700223_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: -3.657243 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.93541544] Tmp Energy: -3.65724319567 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.657243 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [ 2.93541544] Tmp Energy: -3.65724319567 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.657243 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.93541543] Tmp Energy: -3.65724319567 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.657243 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [ 2.93541543] Tmp Energy: -3.65724319567 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.657243 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [ 2.93541541] Tmp Energy: -3.65724319567 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9354154417291296, 3.834810674838856] Optimization terminated successfully. Current function value: -3.666763 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [ 2.88535864 4.9861076 ] Tmp Energy: -3.66676298759 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9354154417291296, 4.074486342016284] Optimization terminated successfully. Current function value: -3.666763 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [ 2.88535861 4.98610766] Tmp Energy: -3.66676298759 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9354154417291296, 4.314162009193713] Optimization terminated successfully. Current function value: -3.666763 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [ 2.88535859 4.9861077 ] Tmp Energy: -3.66676298759 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9354154417291296, 4.553837676371141] Optimization terminated successfully. Current function value: -3.666763 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [ 2.88535858 4.98610773] Tmp Energy: -3.66676298759 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9354154417291296, 4.7935133435485699] Optimization terminated successfully. Current function value: -3.666763 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [ 2.88535861 4.98610758] Tmp Energy: -3.66676298759 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9354154417291296, 5.0331890107259989] Optimization terminated successfully. Current function value: -3.666763 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [ 2.88535858 4.98610759] Tmp Energy: -3.66676298759 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9354154417291296, 5.2728646779034269] Optimization terminated successfully. Current function value: -3.666763 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [ 2.88535861 4.98610756] Tmp Energy: -3.66676298759 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9354154417291296, 5.512540345080855] Optimization terminated successfully. Current function value: -3.666763 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [ 2.88535861 4.98610761] Tmp Energy: -3.66676298759 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9354154417291296, 5.7522160122582839] Optimization terminated successfully. Current function value: -3.666763 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [ 2.88535862 4.98610767] Tmp Energy: -3.66676298759 -------- Lattice Constants: [ 2.88535861 4.98610756] Energy: -3.66676298759 Lattice Constants: 2.88535861172 4.98610756426 [ { "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" [ "Al" "Al" ] } "a" { "source-value" 2.8853586117194929 "source-unit" "angstrom" } "c" { "source-value" 4.9861075642593056 "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" 3.6667629875949648 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8853586117194929 "source-unit" "angstrom" } "c" { "source-value" 4.9861075642593056 "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" } } ]