Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_Mendelev_Kramer_Cu__MO_945691923444_004 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: -3.215349 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.57843897] Tmp Energy: -3.21534864246 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.215349 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.57843897] Tmp Energy: -3.21534864246 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.215349 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [2.57843899] Tmp Energy: -3.21534864246 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.215349 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.57843898] Tmp Energy: -3.21534864246 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.215349 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.57843898] Tmp Energy: -3.21534864246 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5784389681590256, 3.3684585626122536] Optimization terminated successfully. Current function value: -3.215377 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.5761113 4.21648671] Tmp Energy: -3.21537668932 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5784389681590256, 3.578987222775519] Optimization terminated successfully. Current function value: -3.215377 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.57611127 4.21648686] Tmp Energy: -3.21537668932 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5784389681590256, 3.789515882938785] Optimization terminated successfully. Current function value: -3.215377 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.57611127 4.21648674] Tmp Energy: -3.21537668932 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5784389681590256, 4.00004454310205] Optimization terminated successfully. Current function value: -3.215377 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.5761113 4.21648672] Tmp Energy: -3.21537668932 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5784389681590256, 4.210573203265317] Optimization terminated successfully. Current function value: -3.215377 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [2.57611123 4.21648681] Tmp Energy: -3.21537668932 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5784389681590256, 4.421101863428583] Optimization terminated successfully. Current function value: -3.215377 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.57611129 4.21648683] Tmp Energy: -3.21537668932 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5784389681590256, 4.6316305235918485] Optimization terminated successfully. Current function value: -3.215377 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.5761113 4.21648661] Tmp Energy: -3.21537668932 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5784389681590256, 4.842159183755114] Optimization terminated successfully. Current function value: -3.215377 Iterations: 80 Function evaluations: 166 Tmp Lattice Constants: [2.57611125 4.21648676] Tmp Energy: -3.21537668932 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5784389681590256, 5.05268784391838] Optimization terminated successfully. Current function value: -3.215377 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [2.57611132 4.21648664] Tmp Energy: -3.21537668932 -------- Lattice Constants: [2.57611127 4.21648674] Energy: -3.21537668932 Lattice Constants: 2.57611126717 4.2164867444 [ { "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" 2.5761112671696598 "source-unit" "angstrom" } "c" { "source-value" 4.216486744397152 "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" 3.21537668931675 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5761112671696598 "source-unit" "angstrom" } "c" { "source-value" 4.216486744397152 "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" } } ]