Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_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: -4.004440 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.58497981] Tmp Energy: -4.004439902276593 -------- 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: 75 Tmp Lattice Constants: [2.58497986] Tmp Energy: -4.004439902276614 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.004440 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.58497985] Tmp Energy: -4.004439902276631 -------- 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: 75 Tmp Lattice Constants: [2.58497986] Tmp Energy: -4.004439902276625 -------- 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: -4.004439902276618 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5849798480048776, 3.3770035322608893] Optimization terminated successfully. Current function value: -4.004927 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.62063653 4.14528028] Tmp Energy: -4.0049270295359625 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5849798480048776, 3.5880662530271947] Optimization terminated successfully. Current function value: -4.004927 Iterations: 63 Function evaluations: 140 Tmp Lattice Constants: [2.62063636 4.14528085] Tmp Energy: -4.004927029535913 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5849798480048776, 3.7991289737935] Optimization terminated successfully. Current function value: -4.004927 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.62063646 4.14528044] Tmp Energy: -4.004927029535967 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5849798480048776, 4.010191694559806] Optimization terminated successfully. Current function value: -4.004927 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.62063645 4.14528022] Tmp Energy: -4.004927029535932 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5849798480048776, 4.221254415326111] Optimization terminated successfully. Current function value: -4.004927 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.6206362 4.1452806] Tmp Energy: -4.004927029535906 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5849798480048776, 4.432317136092417] Optimization terminated successfully. Current function value: -4.004927 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.62063663 4.14528031] Tmp Energy: -4.0049270295359385 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5849798480048776, 4.643379856858723] Optimization terminated successfully. Current function value: -4.004927 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [2.62063652 4.14528045] Tmp Energy: -4.004927029535948 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5849798480048776, 4.8544425776250275] Optimization terminated successfully. Current function value: -4.004927 Iterations: 72 Function evaluations: 160 Tmp Lattice Constants: [2.62063636 4.14528063] Tmp Energy: -4.004927029535944 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5849798480048776, 5.065505298391334] Optimization terminated successfully. Current function value: -4.004927 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [2.62063651 4.1452804 ] Tmp Energy: -4.004927029535951 -------- Lattice Constants: [2.62063646 4.14528044] Energy: -4.004927029535967 Lattice Constants: 2.6206364606707377 4.14528043837851 [ { "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" 2.6206364606707377 "source-unit" "angstrom" } "c" { "source-value" 4.14528043837851 "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" 4.004927029535967 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.6206364606707377 "source-unit" "angstrom" } "c" { "source-value" 4.14528043837851 "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" } } ] Potential info: Fe Mendelev potential Atomic number: 26