Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_Foiles_Baskes_Universal3_Cu__MO_666348409573_003 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: -3.481507 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.56569231] Tmp Energy: -3.48150682313 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.481507 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.5656923] Tmp Energy: -3.48150682313 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.481507 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.56569231] Tmp Energy: -3.48150682313 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.481507 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.56569235] Tmp Energy: -3.48150682313 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.481507 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.56569236] Tmp Energy: -3.48150682313 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5656923055648817, 3.351806392330081] Optimization terminated successfully. Current function value: -3.488220 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [2.53449007 4.312119 ] Tmp Energy: -3.48822019758 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5656923055648817, 3.561294291850711] Optimization terminated successfully. Current function value: -3.488220 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.53449012 4.31211907] Tmp Energy: -3.48822019758 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5656923055648817, 3.770782191371341] Optimization terminated successfully. Current function value: -3.488220 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.53449009 4.31211901] Tmp Energy: -3.48822019758 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5656923055648817, 3.980270090891971] Optimization terminated successfully. Current function value: -3.488220 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.53449008 4.31211894] Tmp Energy: -3.48822019758 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5656923055648817, 4.189757990412601] Optimization terminated successfully. Current function value: -3.488220 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.53449008 4.31211896] Tmp Energy: -3.48822019758 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5656923055648817, 4.399245889933232] Optimization terminated successfully. Current function value: -3.488220 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.53449007 4.31211905] Tmp Energy: -3.48822019758 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5656923055648817, 4.608733789453861] Optimization terminated successfully. Current function value: -3.488220 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.53449008 4.31211897] Tmp Energy: -3.48822019758 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5656923055648817, 4.818221688974491] Optimization terminated successfully. Current function value: -3.488220 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [2.53449009 4.31211902] Tmp Energy: -3.48822019758 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5656923055648817, 5.027709588495121] Optimization terminated successfully. Current function value: -3.488220 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.53449004 4.312119 ] Tmp Energy: -3.48822019758 -------- Lattice Constants: [2.53449009 4.31211902] Energy: -3.48822019758 Lattice Constants: 2.53449008505 4.31211901685 [ { "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" 2.534490085047556 "source-unit" "angstrom" } "c" { "source-value" 4.312119016847454 "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" 3.488220197581128 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.534490085047556 "source-unit" "angstrom" } "c" { "source-value" 4.312119016847454 "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" } } ]