Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_MendelevHan_Fe__MO_807997826449_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: 35 Function evaluations: 74 Tmp Lattice Constants: [2.5849797] Tmp Energy: -4.004439901882478 -------- 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: 77 Tmp Lattice Constants: [2.58497969] Tmp Energy: -4.004439901882478 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.004440 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.58497971] Tmp Energy: -4.004439901882478 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.004440 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.5849797] Tmp Energy: -4.004439901882467 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.004440 Iterations: 34 Function evaluations: 77 Tmp Lattice Constants: [2.58497969] Tmp Energy: -4.004439901882468 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5849797010421773, 3.3770033402696216] Optimization terminated successfully. Current function value: -4.004927 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.6206407 4.14527428] Tmp Energy: -4.004927028252929 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5849797010421773, 3.5880660490364726] Optimization terminated successfully. Current function value: -4.004927 Iterations: 64 Function evaluations: 147 Tmp Lattice Constants: [2.62064076 4.14527445] Tmp Energy: -4.004927028252913 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5849797010421773, 3.799128757803324] Optimization terminated successfully. Current function value: -4.004927 Iterations: 67 Function evaluations: 153 Tmp Lattice Constants: [2.62064055 4.14527445] Tmp Energy: -4.004927028252907 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5849797010421773, 4.010191466570175] Optimization terminated successfully. Current function value: -4.004927 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.62064064 4.14527446] Tmp Energy: -4.004927028252933 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5849797010421773, 4.221254175337027] Optimization terminated successfully. Current function value: -4.004927 Iterations: 64 Function evaluations: 138 Tmp Lattice Constants: [2.6206406 4.1452744] Tmp Energy: -4.004927028252927 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5849797010421773, 4.432316884103878] Optimization terminated successfully. Current function value: -4.004927 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.62064076 4.14527425] Tmp Energy: -4.004927028252926 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5849797010421773, 4.64337959287073] Optimization terminated successfully. Current function value: -4.004927 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.62064065 4.14527456] Tmp Energy: -4.004927028252932 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5849797010421773, 4.85444230163758] Optimization terminated successfully. Current function value: -4.004927 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [2.62064088 4.14527403] Tmp Energy: -4.004927028252919 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5849797010421773, 5.065505010404432] Optimization terminated successfully. Current function value: -4.004927 Iterations: 65 Function evaluations: 148 Tmp Lattice Constants: [2.62064049 4.14527469] Tmp Energy: -4.0049270282529035 -------- Lattice Constants: [2.62064064 4.14527446] Energy: -4.004927028252933 Lattice Constants: 2.6206406390078287 4.145274462129131 [ { "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" 2.6206406390078287 "source-unit" "angstrom" } "c" { "source-value" 4.145274462129131 "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" 4.004927028252933 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.6206406390078287 "source-unit" "angstrom" } "c" { "source-value" 4.145274462129131 "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" } } ]