Element = Lattice = Model = Element: Sn 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: -14.670075 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.74518806] Tmp Energy: -14.6700745003 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -14.670075 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.74518804] Tmp Energy: -14.6700745003 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -14.670075 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.74518806] Tmp Energy: -14.6700745003 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -14.670075 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.74518808] Tmp Energy: -14.6700745003 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -14.670075 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.74518807] Tmp Energy: -14.6700745003 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.745188057329507, 3.5862986605010705] Optimization terminated successfully. Current function value: -14.904859 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.69047298 4.6275393 ] Tmp Energy: -14.9048593448 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.745188057329507, 3.810442326782387] Optimization terminated successfully. Current function value: -14.904859 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.69047298 4.62753924] Tmp Energy: -14.9048593448 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.745188057329507, 4.034585993063704] Optimization terminated successfully. Current function value: -14.904859 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.69047299 4.62753923] Tmp Energy: -14.9048593448 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.745188057329507, 4.258729659345021] Optimization terminated successfully. Current function value: -14.904859 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [2.69047298 4.6275393 ] Tmp Energy: -14.9048593448 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.745188057329507, 4.482873325626338] Optimization terminated successfully. Current function value: -14.904859 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.69047297 4.6275392 ] Tmp Energy: -14.9048593448 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.745188057329507, 4.707016991907655] Optimization terminated successfully. Current function value: -14.904859 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.69047298 4.62753926] Tmp Energy: -14.9048593448 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.745188057329507, 4.931160658188972] Optimization terminated successfully. Current function value: -14.904859 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.69047297 4.62753925] Tmp Energy: -14.9048593448 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.745188057329507, 5.155304324470288] Optimization terminated successfully. Current function value: -14.904859 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [2.69047298 4.62753927] Tmp Energy: -14.9048593448 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.745188057329507, 5.379447990751605] Optimization terminated successfully. Current function value: -14.904859 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.69047297 4.62753926] Tmp Energy: -14.9048593448 -------- Lattice Constants: [2.69047299 4.62753923] Energy: -14.9048593448 Lattice Constants: 2.69047299095 4.62753922877 [ { "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" [ "Sn" "Sn" ] } "a" { "source-value" 2.690472990945276 "source-unit" "angstrom" } "c" { "source-value" 4.6275392287680415 "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" 14.90485934475938 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Sn" "Sn" ] } "a" { "source-value" 2.690472990945276 "source-unit" "angstrom" } "c" { "source-value" 4.6275392287680415 "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" } } ]