Element = Lattice = Model = Element: Tl 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: -4.454404 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.86368768] Tmp Energy: -4.45440403322 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.454404 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.8636877] Tmp Energy: -4.45440403322 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.454404 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.8636877] Tmp Energy: -4.45440403322 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.454404 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.86368768] Tmp Energy: -4.45440403322 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.454404 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.8636877] Tmp Energy: -4.45440403322 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8636876821517965, 3.7411059221148584] Optimization terminated successfully. Current function value: -4.525694 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [2.80661075 4.82729308] Tmp Energy: -4.52569384707 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8636876821517965, 3.974925042247037] Optimization terminated successfully. Current function value: -4.525694 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [2.80661075 4.82729297] Tmp Energy: -4.52569384707 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8636876821517965, 4.208744162379216] Optimization terminated successfully. Current function value: -4.525694 Iterations: 74 Function evaluations: 149 Tmp Lattice Constants: [2.80661076 4.82729308] Tmp Energy: -4.52569384707 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8636876821517965, 4.4425632825113945] Optimization terminated successfully. Current function value: -4.525694 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.80661077 4.82729304] Tmp Energy: -4.52569384707 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8636876821517965, 4.676382402643573] Optimization terminated successfully. Current function value: -4.525694 Iterations: 64 Function evaluations: 137 Tmp Lattice Constants: [2.80661078 4.82729313] Tmp Energy: -4.52569384707 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8636876821517965, 4.910201522775751] Optimization terminated successfully. Current function value: -4.525694 Iterations: 61 Function evaluations: 134 Tmp Lattice Constants: [2.80661077 4.82729294] Tmp Energy: -4.52569384707 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8636876821517965, 5.144020642907931] Optimization terminated successfully. Current function value: -4.525694 Iterations: 67 Function evaluations: 151 Tmp Lattice Constants: [2.80661075 4.82729307] Tmp Energy: -4.52569384707 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8636876821517965, 5.377839763040108] Optimization terminated successfully. Current function value: -4.525694 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [2.80661076 4.82729303] Tmp Energy: -4.52569384707 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8636876821517965, 5.611658883172288] Optimization terminated successfully. Current function value: -4.525694 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.80661078 4.82729306] Tmp Energy: -4.52569384707 -------- Lattice Constants: [2.80661078 4.82729306] Energy: -4.52569384707 Lattice Constants: 2.8066107804 4.82729305561 [ { "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" [ "Tl" "Tl" ] } "a" { "source-value" 2.8066107804030547 "source-unit" "angstrom" } "c" { "source-value" 4.827293055607142 "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" 4.525693847073377 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Tl" "Tl" ] } "a" { "source-value" 2.8066107804030547 "source-unit" "angstrom" } "c" { "source-value" 4.827293055607142 "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" } } ]