Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 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: -3.276286 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.57269766] Tmp Energy: -3.276286338462825 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.276286 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.57269765] Tmp Energy: -3.276286338462806 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.276286 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.57269767] Tmp Energy: -3.276286338462822 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.276286 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.57269763] Tmp Energy: -3.2762863384628194 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.276286 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.57269766] Tmp Energy: -3.2762863384628105 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5726976633071916, 3.3609581533617154] Optimization terminated successfully. Current function value: -3.276364 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [2.56890071 4.21117927] Tmp Energy: -3.2763638741980268 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5726976633071916, 3.571018037946822] Optimization terminated successfully. Current function value: -3.276364 Iterations: 65 Function evaluations: 143 Tmp Lattice Constants: [2.56890073 4.2111793 ] Tmp Energy: -3.2763638741980103 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5726976633071916, 3.7810779225319298] Optimization terminated successfully. Current function value: -3.276364 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.56890077 4.21117921] Tmp Energy: -3.2763638741980086 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5726976633071916, 3.9911378071170365] Optimization terminated successfully. Current function value: -3.276364 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [2.56890077 4.21117932] Tmp Energy: -3.2763638741980055 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5726976633071916, 4.201197691702144] Optimization terminated successfully. Current function value: -3.276364 Iterations: 65 Function evaluations: 137 Tmp Lattice Constants: [2.56890071 4.21117927] Tmp Energy: -3.2763638741980126 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5726976633071916, 4.411257576287252] Optimization terminated successfully. Current function value: -3.276364 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.56890072 4.2111793 ] Tmp Energy: -3.276363874198024 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5726976633071916, 4.621317460872359] Optimization terminated successfully. Current function value: -3.276364 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.56890071 4.21117931] Tmp Energy: -3.276363874198019 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5726976633071916, 4.831377345457465] Optimization terminated successfully. Current function value: -3.276364 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [2.56890069 4.21117936] Tmp Energy: -3.276363874198017 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5726976633071916, 5.041437230042573] Optimization terminated successfully. Current function value: -3.276364 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.56890066 4.21117932] Tmp Energy: -3.276363874198002 -------- Lattice Constants: [2.56890071 4.21117927] Energy: -3.2763638741980268 Lattice Constants: 2.5689007081503368 4.211179274730452 [ { "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" 2.5689007081503368 "source-unit" "angstrom" } "c" { "source-value" 4.211179274730452 "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" 3.2763638741980268 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5689007081503368 "source-unit" "angstrom" } "c" { "source-value" 4.211179274730452 "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" } } ]