Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_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: 74 Tmp Lattice Constants: [2.57269766] Tmp Energy: -3.2762863383887173 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.276286 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.57269765] Tmp Energy: -3.2762863383887026 -------- 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: -3.276286338388713 -------- 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: -3.2762863383887058 -------- 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: 74 Tmp Lattice Constants: [2.57269766] Tmp Energy: -3.276286338388702 -------- 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: 73 Function evaluations: 154 Tmp Lattice Constants: [2.56890073 4.21117938] Tmp Energy: -3.276363874171592 -------- 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: 62 Function evaluations: 139 Tmp Lattice Constants: [2.56890069 4.21117937] Tmp Energy: -3.276363874171592 -------- 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: 68 Function evaluations: 148 Tmp Lattice Constants: [2.56890072 4.21117927] Tmp Energy: -3.276363874171593 -------- 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: 147 Tmp Lattice Constants: [2.56890066 4.21117938] Tmp Energy: -3.2763638741715897 -------- 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: 69 Function evaluations: 145 Tmp Lattice Constants: [2.56890068 4.21117943] Tmp Energy: -3.276363874171584 -------- 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: 73 Function evaluations: 155 Tmp Lattice Constants: [2.5689007 4.2111793] Tmp Energy: -3.276363874171593 -------- 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: 155 Tmp Lattice Constants: [2.56890074 4.21117934] Tmp Energy: -3.2763638741715875 -------- 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: 74 Function evaluations: 158 Tmp Lattice Constants: [2.56890074 4.21117941] Tmp Energy: -3.2763638741715853 -------- 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: 77 Function evaluations: 156 Tmp Lattice Constants: [2.56890071 4.2111794 ] Tmp Energy: -3.2763638741715946 -------- Lattice Constants: [2.56890071 4.2111794 ] Energy: -3.2763638741715946 Lattice Constants: 2.5689007118034017 4.211179398741444 [ { "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" 2.5689007118034017 "source-unit" "angstrom" } "c" { "source-value" 4.211179398741444 "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" 3.2763638741715946 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5689007118034017 "source-unit" "angstrom" } "c" { "source-value" 4.211179398741444 "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" } } ]