Element = Lattice = Model = Element: Nb Lattice: hcp Model: EAM_MagneticCubic_DerletNguyenDudarev_2007_Nb__MO_218026715338_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: -7.391908 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.96166568] Tmp Energy: -7.391908349577174 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -7.391908 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.9616657] Tmp Energy: -7.391908349577178 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -7.391908 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.96166568] Tmp Energy: -7.391908349577184 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -7.391908 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.96166568] Tmp Energy: -7.39190834957718 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -7.391908 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.9616657] Tmp Energy: -7.39190834957718 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9616656824946404, 3.869103845772567] Optimization terminated successfully. Current function value: -7.391908 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.96166567 4.83637979] Tmp Energy: -7.391908349577181 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9616656824946404, 4.110922836133352] Optimization terminated successfully. Current function value: -7.391908 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.96166569 4.83637982] Tmp Energy: -7.391908349577183 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9616656824946404, 4.352741826494138] Optimization terminated successfully. Current function value: -7.391908 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.96166564 4.83637988] Tmp Energy: -7.3919083495771725 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9616656824946404, 4.594560816854923] Optimization terminated successfully. Current function value: -7.391908 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.96166568 4.83637985] Tmp Energy: -7.391908349577182 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9616656824946404, 4.8363798072157085] Optimization terminated successfully. Current function value: -7.391908 Iterations: 58 Function evaluations: 131 Tmp Lattice Constants: [2.96166568 4.83637981] Tmp Energy: -7.391908349577182 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9616656824946404, 5.078198797576494] Optimization terminated successfully. Current function value: -7.391908 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.96166569 4.83637978] Tmp Energy: -7.391908349577181 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9616656824946404, 5.32001778793728] Optimization terminated successfully. Current function value: -7.391908 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.96166569 4.83637973] Tmp Energy: -7.391908349577193 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9616656824946404, 5.561836778298065] Optimization terminated successfully. Current function value: -7.391908 Iterations: 75 Function evaluations: 153 Tmp Lattice Constants: [2.96166568 4.83637979] Tmp Energy: -7.3919083495771885 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9616656824946404, 5.80365576865885] Optimization terminated successfully. Current function value: -7.391908 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.96166568 4.83637981] Tmp Energy: -7.39190834957718 -------- Lattice Constants: [2.96166569 4.83637973] Energy: -7.391908349577193 Lattice Constants: 2.9616656931693073 4.836379727572025 [ { "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" [ "Nb" "Nb" ] } "a" { "source-value" 2.9616656931693073 "source-unit" "angstrom" } "c" { "source-value" 4.836379727572025 "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" 7.391908349577193 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Nb" "Nb" ] } "a" { "source-value" 2.9616656931693073 "source-unit" "angstrom" } "c" { "source-value" 4.836379727572025 "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" } } ] Potential info: Nb potential Atomic number: 41