Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_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: -4.385179 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.48351799] Tmp Energy: -4.38517854497 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.385179 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.48351797] Tmp Energy: -4.38517854497 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.385179 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.48351797] Tmp Energy: -4.38517854497 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.385179 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.48351801] Tmp Energy: -4.38517854497 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.385179 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.48351801] Tmp Energy: -4.38517854497 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.483517992496492, 3.244454319273401] Optimization terminated successfully. Current function value: -4.403499 Iterations: 72 Function evaluations: 159 Tmp Lattice Constants: [2.43382995 4.23073199] Tmp Energy: -4.40349868659 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.483517992496492, 3.4472327142279884] Optimization terminated successfully. Current function value: -4.403499 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.43383001 4.23073185] Tmp Energy: -4.40349868659 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.483517992496492, 3.650011109182576] Optimization terminated successfully. Current function value: -4.403499 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.43382994 4.23073195] Tmp Energy: -4.40349868659 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.483517992496492, 3.8527895041371636] Optimization terminated successfully. Current function value: -4.403499 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [2.43382993 4.23073195] Tmp Energy: -4.40349868659 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.483517992496492, 4.055567899091751] Optimization terminated successfully. Current function value: -4.403499 Iterations: 64 Function evaluations: 138 Tmp Lattice Constants: [2.43382997 4.23073202] Tmp Energy: -4.40349868659 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.483517992496492, 4.258346294046339] Optimization terminated successfully. Current function value: -4.403499 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.43382998 4.23073193] Tmp Energy: -4.40349868659 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.483517992496492, 4.461124689000926] Optimization terminated successfully. Current function value: -4.403499 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.43382994 4.23073191] Tmp Energy: -4.40349868659 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.483517992496492, 4.663903083955513] Optimization terminated successfully. Current function value: -4.403499 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.4338299 4.23073203] Tmp Energy: -4.40349868659 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.483517992496492, 4.866681478910102] Optimization terminated successfully. Current function value: -4.403499 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.43383003 4.23073183] Tmp Energy: -4.40349868659 -------- Lattice Constants: [2.43382994 4.23073195] Energy: -4.40349868659 Lattice Constants: 2.43382993976 4.23073194551 [ { "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" [ "Ni" "Ni" ] } "a" { "source-value" 2.433829939764427 "source-unit" "angstrom" } "c" { "source-value" 4.230731945513146 "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" 4.403498686587083 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.433829939764427 "source-unit" "angstrom" } "c" { "source-value" 4.230731945513146 "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" } } ]