Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001 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: -3.605818 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.55184529] Tmp Energy: -3.60581848091 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.605818 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 2.55184529] Tmp Energy: -3.60581848091 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.605818 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [ 2.55184526] Tmp Energy: -3.60581848091 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.605818 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.55184529] Tmp Energy: -3.60581848091 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.605818 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.55184525] Tmp Energy: -3.60581848091 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5518452880904094, 3.3337167244517563] Optimization terminated successfully. Current function value: -3.611357 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [ 2.52140509 4.2629358 ] Tmp Energy: -3.61135726255 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5518452880904094, 3.5420740197299905] Optimization terminated successfully. Current function value: -3.611357 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [ 2.52140507 4.2629359 ] Tmp Energy: -3.61135726255 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5518452880904094, 3.7504313150082256] Optimization terminated successfully. Current function value: -3.611357 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [ 2.52140513 4.26293582] Tmp Energy: -3.61135726255 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5518452880904094, 3.9587886102864598] Optimization terminated successfully. Current function value: -3.611357 Iterations: 63 Function evaluations: 141 Tmp Lattice Constants: [ 2.52140511 4.26293585] Tmp Energy: -3.61135726255 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5518452880904094, 4.1671459055646949] Optimization terminated successfully. Current function value: -3.611357 Iterations: 65 Function evaluations: 145 Tmp Lattice Constants: [ 2.52140509 4.26293587] Tmp Energy: -3.61135726255 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5518452880904094, 4.37550320084293] Optimization terminated successfully. Current function value: -3.611357 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [ 2.5214051 4.26293584] Tmp Energy: -3.61135726255 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5518452880904094, 4.5838604961211651] Optimization terminated successfully. Current function value: -3.611357 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [ 2.5214051 4.26293584] Tmp Energy: -3.61135726255 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5518452880904094, 4.7922177913993984] Optimization terminated successfully. Current function value: -3.611357 Iterations: 81 Function evaluations: 162 Tmp Lattice Constants: [ 2.52140508 4.26293581] Tmp Energy: -3.61135726255 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5518452880904094, 5.0005750866776335] Optimization terminated successfully. Current function value: -3.611357 Iterations: 81 Function evaluations: 171 Tmp Lattice Constants: [ 2.52140508 4.26293592] Tmp Energy: -3.61135726255 -------- Lattice Constants: [ 2.52140508 4.26293592] Energy: -3.61135726255 Lattice Constants: 2.52140507985 4.26293592071 [ { "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" 2.5214050798498042 "source-unit" "angstrom" } "c" { "source-value" 4.2629359207083599 "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" 3.6113572625477803 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5214050798498042 "source-unit" "angstrom" } "c" { "source-value" 4.2629359207083599 "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" } } ]