Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_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: -4.004440 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.58497984] Tmp Energy: -4.004439902276583 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.004440 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.58497986] Tmp Energy: -4.004439902276601 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.004440 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.58497985] Tmp Energy: -4.004439902276595 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.004440 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.58497995] Tmp Energy: -4.00443990227656 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.004440 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.58497986] Tmp Energy: -4.004439902276586 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5849798635696066, 3.377003552594566] Optimization terminated successfully. Current function value: -4.004927 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.62063646 4.14528035] Tmp Energy: -4.004927029535979 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5849798635696066, 3.5880662746317262] Optimization terminated successfully. Current function value: -4.004927 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.62063647 4.14528026] Tmp Energy: -4.00492702953598 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5849798635696066, 3.7991289966688866] Optimization terminated successfully. Current function value: -4.004927 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [2.62063652 4.14528046] Tmp Energy: -4.004927029535981 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5849798635696066, 4.0101917187060465] Optimization terminated successfully. Current function value: -4.004927 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.6206365 4.14528032] Tmp Energy: -4.004927029535979 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5849798635696066, 4.221254440743207] Optimization terminated successfully. Current function value: -4.004927 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [2.62063649 4.14528044] Tmp Energy: -4.004927029535982 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5849798635696066, 4.432317162780368] Optimization terminated successfully. Current function value: -4.004927 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [2.62063643 4.14528038] Tmp Energy: -4.004927029535976 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5849798635696066, 4.643379884817528] Optimization terminated successfully. Current function value: -4.004927 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [2.62063634 4.14528066] Tmp Energy: -4.0049270295359705 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5849798635696066, 4.854442606854688] Optimization terminated successfully. Current function value: -4.004927 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.62063658 4.14528023] Tmp Energy: -4.004927029535965 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5849798635696066, 5.065505328891849] Optimization terminated successfully. Current function value: -4.004927 Iterations: 69 Function evaluations: 155 Tmp Lattice Constants: [2.6206366 4.14528018] Tmp Energy: -4.0049270295359785 -------- Lattice Constants: [2.62063649 4.14528044] Energy: -4.004927029535982 Lattice Constants: 2.6206364925721513 4.1452804372423095 [ { "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" [ "Fe" "Fe" ] } "a" { "source-value" 2.6206364925721513 "source-unit" "angstrom" } "c" { "source-value" 4.1452804372423095 "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" 4.004927029535982 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.6206364925721513 "source-unit" "angstrom" } "c" { "source-value" 4.1452804372423095 "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" } } ]