Element = Lattice = Model = Element: Cu Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_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: -3.274897 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.57531791] Tmp Energy: -3.2748972994515757 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.274897 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.57531794] Tmp Energy: -3.274897299451578 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.274897 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.57531795] Tmp Energy: -3.2748972994515833 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.274897 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.57531794] Tmp Energy: -3.2748972994515775 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.274897 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.57531794] Tmp Energy: -3.2748972994515753 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5753179488237947, 3.364381280026293] Optimization terminated successfully. Current function value: -3.275018 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.57915428 4.19281854] Tmp Energy: -3.2750178975323285 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5753179488237947, 3.574655110027936] Optimization terminated successfully. Current function value: -3.275018 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.57915428 4.19281847] Tmp Energy: -3.275017897532333 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5753179488237947, 3.7849289400295794] Optimization terminated successfully. Current function value: -3.275018 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.57915428 4.19281847] Tmp Energy: -3.2750178975323365 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5753179488237947, 3.9952027700312227] Optimization terminated successfully. Current function value: -3.275018 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [2.57915429 4.19281839] Tmp Energy: -3.275017897532324 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5753179488237947, 4.205476600032866] Optimization terminated successfully. Current function value: -3.275018 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.57915428 4.19281843] Tmp Energy: -3.27501789753233 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5753179488237947, 4.415750430034509] Optimization terminated successfully. Current function value: -3.275018 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [2.57915428 4.1928185 ] Tmp Energy: -3.2750178975323294 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5753179488237947, 4.626024260036153] Optimization terminated successfully. Current function value: -3.275018 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.57915428 4.19281846] Tmp Energy: -3.2750178975323285 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5753179488237947, 4.836298090037795] Optimization terminated successfully. Current function value: -3.275018 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.57915426 4.19281844] Tmp Energy: -3.2750178975323276 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5753179488237947, 5.046571920039439] Optimization terminated successfully. Current function value: -3.275018 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.5791543 4.19281848] Tmp Energy: -3.2750178975323285 -------- Lattice Constants: [2.57915428 4.19281847] Energy: -3.2750178975323365 Lattice Constants: 2.5791542794487374 4.192818465771902 [ { "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" 2.5791542794487374 "source-unit" "angstrom" } "c" { "source-value" 4.192818465771902 "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" 3.2750178975323365 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5791542794487374 "source-unit" "angstrom" } "c" { "source-value" 4.192818465771902 "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" } } ]