Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_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: [2.58497983] Tmp Energy: -4.004439902274545 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.004440 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.58497986] Tmp Energy: -4.0044399022745445 -------- 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: 70 Tmp Lattice Constants: [2.58497983] Tmp Energy: -4.004439902274545 -------- 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: [2.58497983] Tmp Energy: -4.004439902274545 -------- 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: 75 Tmp Lattice Constants: [2.58497983] Tmp Energy: -4.004439902274545 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5849798321723956, 3.3770035115774206] Optimization terminated successfully. Current function value: -4.004927 Iterations: 77 Function evaluations: 166 Tmp Lattice Constants: [2.62063657 4.14528025] Tmp Energy: -4.004927029535844 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5849798321723956, 3.5880662310510094] Optimization terminated successfully. Current function value: -4.004927 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.62063649 4.14528024] Tmp Energy: -4.004927029535843 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5849798321723956, 3.799128950524598] Optimization terminated successfully. Current function value: -4.004927 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.62063653 4.1452803 ] Tmp Energy: -4.004927029535837 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5849798321723956, 4.0101916699981865] Optimization terminated successfully. Current function value: -4.004927 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [2.62063645 4.14528053] Tmp Energy: -4.004927029535847 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5849798321723956, 4.221254389471776] Optimization terminated successfully. Current function value: -4.004927 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.62063651 4.14528041] Tmp Energy: -4.004927029535842 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5849798321723956, 4.432317108945365] Optimization terminated successfully. Current function value: -4.004927 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.62063653 4.14528033] Tmp Energy: -4.004927029535842 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5849798321723956, 4.643379828418953] Optimization terminated successfully. Current function value: -4.004927 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.62063649 4.14528026] Tmp Energy: -4.004927029535837 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5849798321723956, 4.854442547892542] Optimization terminated successfully. Current function value: -4.004927 Iterations: 75 Function evaluations: 163 Tmp Lattice Constants: [2.62063654 4.1452803 ] Tmp Energy: -4.004927029535844 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5849798321723956, 5.065505267366131] Optimization terminated successfully. Current function value: -4.004927 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.62063649 4.14528036] Tmp Energy: -4.004927029535842 -------- Lattice Constants: [2.62063645 4.14528053] Energy: -4.004927029535847 Lattice Constants: 2.6206364534887756 4.145280529493039 [ { "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" 2.6206364534887756 "source-unit" "angstrom" } "c" { "source-value" 4.145280529493039 "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" 4.004927029535847 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.6206364534887756 "source-unit" "angstrom" } "c" { "source-value" 4.145280529493039 "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" } } ]