Element = Lattice = Model = Element: Zr Lattice: hcp Model: EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002 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: -6.262236 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 3.23367985] Tmp Energy: -6.26223579103 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.262236 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [ 3.23367988] Tmp Energy: -6.26223579103 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.262236 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [ 3.23367987] Tmp Energy: -6.26223579103 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.262236 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [ 3.23367989] Tmp Energy: -6.26223579103 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.262236 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 3.23367984] Tmp Energy: -6.26223579103 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.2336798548698451, 4.2244616725057504] Optimization terminated successfully. Current function value: -6.267171 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [ 3.18805007 5.43222011] Tmp Energy: -6.2671706877 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.2336798548698451, 4.4884905270373601] Optimization terminated successfully. Current function value: -6.267171 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [ 3.18805008 5.43222001] Tmp Energy: -6.2671706877 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.2336798548698451, 4.7525193815689697] Optimization terminated successfully. Current function value: -6.267171 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [ 3.18805015 5.43221993] Tmp Energy: -6.2671706877 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.2336798548698451, 5.0165482361005784] Optimization terminated successfully. Current function value: -6.267171 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [ 3.1880501 5.43221993] Tmp Energy: -6.2671706877 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.2336798548698451, 5.2805770906321881] Optimization terminated successfully. Current function value: -6.267171 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [ 3.18805008 5.43222008] Tmp Energy: -6.2671706877 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.2336798548698451, 5.5446059451637977] Optimization terminated successfully. Current function value: -6.267171 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [ 3.18805007 5.43221999] Tmp Energy: -6.2671706877 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.2336798548698451, 5.8086347996954073] Optimization terminated successfully. Current function value: -6.267171 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [ 3.18805008 5.43222004] Tmp Energy: -6.2671706877 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.2336798548698451, 6.072663654227016] Optimization terminated successfully. Current function value: -6.267171 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [ 3.18805014 5.43221995] Tmp Energy: -6.2671706877 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.2336798548698451, 6.3366925087586257] Optimization terminated successfully. Current function value: -6.267171 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [ 3.18805009 5.43222001] Tmp Energy: -6.2671706877 -------- Lattice Constants: [ 3.18805008 5.43222008] Energy: -6.2671706877 Lattice Constants: 3.1880500753 5.43222008418 [ { "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" 3.1880500752953629 "source-unit" "angstrom" } "c" { "source-value" 5.4322200841775174 "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" 6.2671706877004416 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Zr" "Zr" ] } "a" { "source-value" 3.1880500752953629 "source-unit" "angstrom" } "c" { "source-value" 5.4322200841775174 "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" } } ]