Element = Lattice = Model = Element: Ti Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_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: -9.110239 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.15993123] Tmp Energy: -9.11023926599 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -9.110239 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.15993123] Tmp Energy: -9.11023926599 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -9.110239 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [3.15993122] Tmp Energy: -9.11023926599 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -9.110239 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [3.15993122] Tmp Energy: -9.11023926599 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -9.110239 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [3.15993126] Tmp Energy: -9.11023926599 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.1599312342703376, 4.128116877997536] Optimization terminated successfully. Current function value: -9.256043 Iterations: 78 Function evaluations: 163 Tmp Lattice Constants: [3.09694982 5.32666808] Tmp Energy: -9.25604263462 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.1599312342703376, 4.386124182872382] Optimization terminated successfully. Current function value: -9.256043 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [3.0969498 5.32666818] Tmp Energy: -9.25604263462 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.1599312342703376, 4.644131487747228] Optimization terminated successfully. Current function value: -9.256043 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [3.09694985 5.32666816] Tmp Energy: -9.25604263462 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.1599312342703376, 4.902138792622074] Optimization terminated successfully. Current function value: -9.256043 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.09694983 5.32666814] Tmp Energy: -9.25604263462 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.1599312342703376, 5.16014609749692] Optimization terminated successfully. Current function value: -9.256043 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [3.09694982 5.32666814] Tmp Energy: -9.25604263462 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.1599312342703376, 5.418153402371766] Optimization terminated successfully. Current function value: -9.256043 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [3.09694982 5.32666817] Tmp Energy: -9.25604263462 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.1599312342703376, 5.676160707246613] Optimization terminated successfully. Current function value: -9.256043 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [3.0969498 5.32666825] Tmp Energy: -9.25604263462 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.1599312342703376, 5.934168012121457] Optimization terminated successfully. Current function value: -9.256043 Iterations: 81 Function evaluations: 168 Tmp Lattice Constants: [3.09694979 5.32666818] Tmp Energy: -9.25604263462 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.1599312342703376, 6.192175316996304] Optimization terminated successfully. Current function value: -9.256043 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [3.0969498 5.32666814] Tmp Energy: -9.25604263462 -------- Lattice Constants: [3.09694982 5.32666817] Energy: -9.25604263462 Lattice Constants: 3.09694981927 5.3266681734 [ { "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" 3.0969498192702325 "source-unit" "angstrom" } "c" { "source-value" 5.326668173395664 "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" 9.256042634623764 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ti" "Ti" ] } "a" { "source-value" 3.0969498192702325 "source-unit" "angstrom" } "c" { "source-value" 5.326668173395664 "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" } } ]