Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_CuTa__MO_950828638160_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: -3.534102 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.56896114] Tmp Energy: -3.534102312759935 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.534102 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.56896115] Tmp Energy: -3.5341023127599445 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.534102 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.56896114] Tmp Energy: -3.5341023127599405 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.534102 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.56896115] Tmp Energy: -3.5341023127599405 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.534102 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.56896114] Tmp Energy: -3.5341023127599396 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.568961152259726, 3.3560767957699484] Optimization terminated successfully. Current function value: -3.537292 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.54525958 4.26879805] Tmp Energy: -3.537292027936059 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.568961152259726, 3.56583159550557] Optimization terminated successfully. Current function value: -3.537292 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [2.54525963 4.26879791] Tmp Energy: -3.537292027936076 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.568961152259726, 3.775586395241192] Optimization terminated successfully. Current function value: -3.537292 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.54525964 4.26879789] Tmp Energy: -3.5372920279360724 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.568961152259726, 3.9853411949768134] Optimization terminated successfully. Current function value: -3.537292 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.54525966 4.26879793] Tmp Energy: -3.537292027936062 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.568961152259726, 4.195095994712435] Optimization terminated successfully. Current function value: -3.537292 Iterations: 64 Function evaluations: 140 Tmp Lattice Constants: [2.54525964 4.26879797] Tmp Energy: -3.5372920279360764 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.568961152259726, 4.404850794448057] Optimization terminated successfully. Current function value: -3.537292 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.54525963 4.26879805] Tmp Energy: -3.5372920279360622 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.568961152259726, 4.614605594183679] Optimization terminated successfully. Current function value: -3.537292 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.54525969 4.26879788] Tmp Energy: -3.537292027936059 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.568961152259726, 4.8243603939193] Optimization terminated successfully. Current function value: -3.537292 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [2.54525963 4.26879793] Tmp Energy: -3.5372920279360756 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.568961152259726, 5.034115193654922] Optimization terminated successfully. Current function value: -3.537292 Iterations: 70 Function evaluations: 158 Tmp Lattice Constants: [2.54525964 4.268798 ] Tmp Energy: -3.53729202793607 -------- Lattice Constants: [2.54525964 4.26879797] Energy: -3.5372920279360764 Lattice Constants: 2.5452596385834108 4.268797967413489 [ { "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" 2.5452596385834108 "source-unit" "angstrom" } "c" { "source-value" 4.268797967413489 "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" 3.5372920279360764 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5452596385834108 "source-unit" "angstrom" } "c" { "source-value" 4.268797967413489 "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" } } ]