Element = Lattice = Model = Element: Zr Lattice: hcp Model: EAM_Dynamo_MendelevAckland_2007_Zr__MO_537826574817_000 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: -6.632727 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.20872173] Tmp Energy: -6.632727072695444 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.632727 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.2087218] Tmp Energy: -6.632727072695448 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.632727 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.20872185] Tmp Energy: -6.63272707269546 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.632727 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [3.20872178] Tmp Energy: -6.632727072695441 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.632727 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [3.20872181] Tmp Energy: -6.632727072695458 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.208721846342087, 4.191856666698263] Optimization terminated successfully. Current function value: -6.634709 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [3.23405545 5.1676473 ] Tmp Energy: -6.634709190706849 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.208721846342087, 4.453847708366904] Optimization terminated successfully. Current function value: -6.634709 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [3.23405547 5.16764738] Tmp Energy: -6.6347091907068725 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.208721846342087, 4.715838750035545] Optimization terminated successfully. Current function value: -6.634709 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [3.23405553 5.16764738] Tmp Energy: -6.6347091907068485 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.208721846342087, 4.9778297917041865] Optimization terminated successfully. Current function value: -6.634709 Iterations: 63 Function evaluations: 143 Tmp Lattice Constants: [3.23405545 5.16764731] Tmp Energy: -6.634709190706849 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.208721846342087, 5.2398208333728284] Optimization terminated successfully. Current function value: -6.634709 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [3.23405543 5.16764741] Tmp Energy: -6.634709190706872 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.208721846342087, 5.50181187504147] Optimization terminated successfully. Current function value: -6.634709 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [3.23405552 5.16764731] Tmp Energy: -6.634709190706848 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.208721846342087, 5.7638029167101115] Optimization terminated successfully. Current function value: -6.634709 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [3.23405555 5.16764737] Tmp Energy: -6.634709190706856 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.208721846342087, 6.0257939583787525] Optimization terminated successfully. Current function value: -6.634709 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [3.23405544 5.16764739] Tmp Energy: -6.634709190706863 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.208721846342087, 6.287785000047394] Optimization terminated successfully. Current function value: -6.634709 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [3.23405548 5.16764735] Tmp Energy: -6.634709190706857 -------- Lattice Constants: [3.23405547 5.16764738] Energy: -6.6347091907068725 Lattice Constants: 3.234055473726447 5.167647378787902 [ { "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" [ "Zr" "Zr" ] } "a" { "source-value" 3.234055473726447 "source-unit" "angstrom" } "c" { "source-value" 5.167647378787902 "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" 6.6347091907068725 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Zr" "Zr" ] } "a" { "source-value" 3.234055473726447 "source-unit" "angstrom" } "c" { "source-value" 5.167647378787902 "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" } } ]