Element = Lattice = Model = Element: Ti Lattice: hcp Model: EAM_Dynamo_Ackland_Ti__MO_748534961139_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: -4.791013 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.9327879] Tmp Energy: -4.79101320107 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.791013 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.9327879] Tmp Energy: -4.79101320107 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.791013 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.93278787] Tmp Energy: -4.79101320107 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.791013 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.93278788] Tmp Energy: -4.79101320107 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.791013 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.93278787] Tmp Energy: -4.79101320107 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9327878654003143, 3.8313780234970896] Optimization terminated successfully. Current function value: -4.793338 Iterations: 78 Function evaluations: 170 Tmp Lattice Constants: [2.90936797 4.85969603] Tmp Energy: -4.79333836523 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9327878654003143, 4.070839149965657] Optimization terminated successfully. Current function value: -4.793338 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [2.90936801 4.85969597] Tmp Energy: -4.79333836523 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9327878654003143, 4.3103002764342255] Optimization terminated successfully. Current function value: -4.793338 Iterations: 66 Function evaluations: 148 Tmp Lattice Constants: [2.90936798 4.85969598] Tmp Energy: -4.79333836523 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9327878654003143, 4.549761402902793] Optimization terminated successfully. Current function value: -4.793338 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [2.90936802 4.85969585] Tmp Energy: -4.79333836523 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9327878654003143, 4.7892225293713615] Optimization terminated successfully. Current function value: -4.793338 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.90936798 4.85969589] Tmp Energy: -4.79333836523 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9327878654003143, 5.02868365583993] Optimization terminated successfully. Current function value: -4.793338 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [2.90936799 4.85969588] Tmp Energy: -4.79333836523 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9327878654003143, 5.268144782308498] Optimization terminated successfully. Current function value: -4.793338 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.90936802 4.85969591] Tmp Energy: -4.79333836523 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9327878654003143, 5.507605908777065] Optimization terminated successfully. Current function value: -4.793338 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.90936799 4.85969598] Tmp Energy: -4.79333836523 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9327878654003143, 5.7470670352456334] Optimization terminated successfully. Current function value: -4.793338 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [2.90936799 4.85969595] Tmp Energy: -4.79333836523 -------- Lattice Constants: [2.90936799 4.85969595] Energy: -4.79333836523 Lattice Constants: 2.90936798669 4.85969594783 [ { "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" [ "Ti" "Ti" ] } "a" { "source-value" 2.909367986689838 "source-unit" "angstrom" } "c" { "source-value" 4.859695947831952 "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" 4.793338365229941 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ti" "Ti" ] } "a" { "source-value" 2.909367986689838 "source-unit" "angstrom" } "c" { "source-value" 4.859695947831952 "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" } } ]