Element = Lattice = Model = Element: Cu Lattice: hcp Model: Sim_LAMMPS_MEAM_Wagner_2007_Cu__SM_521856783904_000 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: -3.527073 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.56130791] Tmp Energy: -3.527072888908994 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.527073 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.56130789] Tmp Energy: -3.5270728889090273 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.527073 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.56130791] Tmp Energy: -3.5270728889089935 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.527073 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.56130784] Tmp Energy: -3.527072888909066 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.527073 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.56130778] Tmp Energy: -3.5270728889090655 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5613078402937393, 3.346078550885146] Optimization terminated successfully. Current function value: -3.527389 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [2.55372922 4.20749401] Tmp Energy: -3.5273890288287473 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5613078402937393, 3.5552084603154674] Optimization terminated successfully. Current function value: -3.527389 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [2.55372922 4.20749404] Tmp Energy: -3.527389028828747 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5613078402937393, 3.764338369745789] Optimization terminated successfully. Current function value: -3.527389 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.55372923 4.207494 ] Tmp Energy: -3.527389028828747 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5613078402937393, 3.9734682791761107] Optimization terminated successfully. Current function value: -3.527389 Iterations: 73 Function evaluations: 149 Tmp Lattice Constants: [2.55372922 4.20749399] Tmp Energy: -3.527389028828747 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5613078402937393, 4.182598188606432] Optimization terminated successfully. Current function value: -3.527389 Iterations: 64 Function evaluations: 136 Tmp Lattice Constants: [2.55372921 4.20749401] Tmp Energy: -3.527389028828747 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5613078402937393, 4.391728098036754] Optimization terminated successfully. Current function value: -3.527389 Iterations: 63 Function evaluations: 142 Tmp Lattice Constants: [2.55372922 4.20749403] Tmp Energy: -3.527389028828747 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5613078402937393, 4.6008580074670755] Optimization terminated successfully. Current function value: -3.527389 Iterations: 71 Function evaluations: 146 Tmp Lattice Constants: [2.55372923 4.20749401] Tmp Energy: -3.5273890288287473 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5613078402937393, 4.809987916897397] Optimization terminated successfully. Current function value: -3.527389 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.55372922 4.20749402] Tmp Energy: -3.527389028828747 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5613078402937393, 5.019117826327719] Optimization terminated successfully. Current function value: -3.527389 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.55372922 4.20749402] Tmp Energy: -3.527389028828747 -------- Lattice Constants: [2.55372922 4.20749401] Energy: -3.5273890288287473 Lattice Constants: 2.5537292209443034 4.207494011926374 [ { "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" 2.5537292209443034 "source-unit" "angstrom" } "c" { "source-value" 4.207494011926374 "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" 3.5273890288287473 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5537292209443034 "source-unit" "angstrom" } "c" { "source-value" 4.207494011926374 "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" } } ]