Element = Lattice = Model = Element: Ar 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: -0.095349 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [2.09345668] Tmp Energy: -0.095349253811 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.095349 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.09345666] Tmp Energy: -0.095349253811 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.095349 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.09345664] Tmp Energy: -0.095349253811 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.095349 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.09345669] Tmp Energy: -0.095349253811 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.095349 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.09345665] Tmp Energy: -0.095349253811 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.0934566766023632, 2.73488035002584] Optimization terminated successfully. Current function value: -0.096875 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.05173143 3.52892137] Tmp Energy: -0.0968752558549 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.0934566766023632, 2.905810371902455] Optimization terminated successfully. Current function value: -0.096875 Iterations: 76 Function evaluations: 154 Tmp Lattice Constants: [2.05173142 3.52892146] Tmp Energy: -0.0968752558549 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.0934566766023632, 3.07674039377907] Optimization terminated successfully. Current function value: -0.096875 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.05173145 3.52892136] Tmp Energy: -0.0968752558549 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.0934566766023632, 3.247670415655685] Optimization terminated successfully. Current function value: -0.096875 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.05173144 3.52892142] Tmp Energy: -0.0968752558549 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.0934566766023632, 3.4186004375323] Optimization terminated successfully. Current function value: -0.096875 Iterations: 71 Function evaluations: 143 Tmp Lattice Constants: [2.05173142 3.52892138] Tmp Energy: -0.0968752558549 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.0934566766023632, 3.589530459408915] Optimization terminated successfully. Current function value: -0.096875 Iterations: 61 Function evaluations: 134 Tmp Lattice Constants: [2.05173141 3.52892142] Tmp Energy: -0.0968752558549 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.0934566766023632, 3.7604604812855302] Optimization terminated successfully. Current function value: -0.096875 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.05173141 3.52892143] Tmp Energy: -0.0968752558549 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.0934566766023632, 3.9313905031621443] Optimization terminated successfully. Current function value: -0.096875 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.05173141 3.52892148] Tmp Energy: -0.0968752558549 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.0934566766023632, 4.10232052503876] Optimization terminated successfully. Current function value: -0.096875 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [2.05173143 3.52892141] Tmp Energy: -0.0968752558549 -------- Lattice Constants: [2.05173143 3.52892141] Energy: -0.0968752558549 Lattice Constants: 2.05173143411 3.52892141164 [ { "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" [ "Ar" "Ar" ] } "a" { "source-value" 2.0517314341138926 "source-unit" "angstrom" } "c" { "source-value" 3.5289214116375236 "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" 0.09687525585494022 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 2.0517314341138926 "source-unit" "angstrom" } "c" { "source-value" 3.5289214116375236 "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" } } ]