Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_Mendelev_Han_Fe_5__MO_942420706858_004 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: -3.968416 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.56991824] Tmp Energy: -3.96841641476 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.968416 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.56991825] Tmp Energy: -3.96841641476 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.968416 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.56991822] Tmp Energy: -3.96841641476 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.968416 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.56991822] Tmp Energy: -3.96841641476 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.968416 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.56991819] Tmp Energy: -3.96841641476 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.569918215274811, 3.357327097657227] Optimization terminated successfully. Current function value: -3.972861 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.54232662 4.30088118] Tmp Energy: -3.97286132046 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.569918215274811, 3.567160041260803] Optimization terminated successfully. Current function value: -3.972861 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.54232658 4.30088116] Tmp Energy: -3.97286132046 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.569918215274811, 3.77699298486438] Optimization terminated successfully. Current function value: -3.972861 Iterations: 71 Function evaluations: 161 Tmp Lattice Constants: [2.54232658 4.30088121] Tmp Energy: -3.97286132046 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.569918215274811, 3.9868259284679564] Optimization terminated successfully. Current function value: -3.972861 Iterations: 64 Function evaluations: 145 Tmp Lattice Constants: [2.54232661 4.30088123] Tmp Energy: -3.97286132046 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.569918215274811, 4.196658872071533] Optimization terminated successfully. Current function value: -3.972861 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.54232658 4.30088115] Tmp Energy: -3.97286132046 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.569918215274811, 4.4064918156751105] Optimization terminated successfully. Current function value: -3.972861 Iterations: 65 Function evaluations: 143 Tmp Lattice Constants: [2.54232658 4.30088116] Tmp Energy: -3.97286132046 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.569918215274811, 4.616324759278688] Optimization terminated successfully. Current function value: -3.972861 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.54232664 4.30088125] Tmp Energy: -3.97286132046 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.569918215274811, 4.826157702882263] Optimization terminated successfully. Current function value: -3.972861 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [2.54232662 4.30088118] Tmp Energy: -3.97286132046 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.569918215274811, 5.03599064648584] Optimization terminated successfully. Current function value: -3.972861 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.54232658 4.30088134] Tmp Energy: -3.97286132046 -------- Lattice Constants: [2.54232658 4.30088116] Energy: -3.97286132046 Lattice Constants: 2.54232658468 4.30088115507 [ { "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" 2.542326584683528 "source-unit" "angstrom" } "c" { "source-value" 4.30088115507499 "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" 3.972861320457008 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.542326584683528 "source-unit" "angstrom" } "c" { "source-value" 4.30088115507499 "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" } } ]