Element = Lattice = Model = Element: Cu Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Cu__MO_673777079812_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: -3.198229 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [ 2.58382596] Tmp Energy: -3.1982291394 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.198229 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [ 2.583826] Tmp Energy: -3.1982291394 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.198229 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [ 2.58382599] Tmp Energy: -3.1982291394 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.198229 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [ 2.583826] Tmp Energy: -3.1982291394 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.198229 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.58382598] Tmp Energy: -3.1982291394 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5838259877637029, 3.3754961355540289] Optimization terminated successfully. Current function value: -3.204696 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [ 2.54903555 4.30547186] Tmp Energy: -3.2046957701 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5838259877637029, 3.5864646440261554] Optimization terminated successfully. Current function value: -3.204696 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [ 2.54903555 4.30547187] Tmp Energy: -3.2046957701 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5838259877637029, 3.7974331524982827] Optimization terminated successfully. Current function value: -3.204696 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [ 2.54903557 4.30547186] Tmp Energy: -3.2046957701 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5838259877637029, 4.0084016609704092] Optimization terminated successfully. Current function value: -3.204696 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [ 2.54903558 4.30547194] Tmp Energy: -3.2046957701 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5838259877637029, 4.2193701694425361] Optimization terminated successfully. Current function value: -3.204696 Iterations: 62 Function evaluations: 132 Tmp Lattice Constants: [ 2.54903555 4.30547196] Tmp Energy: -3.2046957701 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5838259877637029, 4.430338677914663] Optimization terminated successfully. Current function value: -3.204696 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [ 2.54903557 4.30547191] Tmp Energy: -3.2046957701 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5838259877637029, 4.6413071863867899] Optimization terminated successfully. Current function value: -3.204696 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [ 2.54903555 4.30547195] Tmp Energy: -3.2046957701 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5838259877637029, 4.8522756948589159] Optimization terminated successfully. Current function value: -3.204696 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [ 2.54903553 4.30547194] Tmp Energy: -3.2046957701 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5838259877637029, 5.0632442033310427] Optimization terminated successfully. Current function value: -3.204696 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [ 2.54903555 4.30547193] Tmp Energy: -3.2046957701 -------- Lattice Constants: [ 2.54903555 4.30547196] Energy: -3.2046957701 Lattice Constants: 2.54903554631 4.30547195688 [ { "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" 2.5490355463111758 "source-unit" "angstrom" } "c" { "source-value" 4.3054719568777999 "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" 3.2046957701035672 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5490355463111758 "source-unit" "angstrom" } "c" { "source-value" 4.3054719568777999 "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" } } ]