Element = Lattice = Model = Element: Po Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -15.817529 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.72319888] Tmp Energy: -15.817529200703419 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -15.817529 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.72319888] Tmp Energy: -15.817529200703417 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -15.817529 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.7231989] Tmp Energy: -15.81752920070335 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -15.817529 Iterations: 33 Function evaluations: 74 Tmp Lattice Constants: [2.72319889] Tmp Energy: -15.817529200703387 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -15.817529 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.72319888] Tmp Energy: -15.817529200703486 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7231988816056383, 3.5575721216275378] Optimization terminated successfully. Current function value: -15.817529 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.72318077 4.44702434] Tmp Energy: -15.817529227951676 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7231988816056383, 3.7799203792292584] Optimization terminated successfully. Current function value: -15.817529 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.72318076 4.44702431] Tmp Energy: -15.81752922795173 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7231988816056383, 4.00226863683098] Optimization terminated successfully. Current function value: -15.817529 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.72318078 4.44702425] Tmp Energy: -15.81752922795166 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7231988816056383, 4.2246168944327005] Optimization terminated successfully. Current function value: -15.817529 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.72318082 4.44702417] Tmp Energy: -15.817529227951587 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7231988816056383, 4.446965152034422] Optimization terminated successfully. Current function value: -15.817529 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.72318078 4.44702433] Tmp Energy: -15.81752922795172 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7231988816056383, 4.6693134096361435] Optimization terminated successfully. Current function value: -15.817529 Iterations: 75 Function evaluations: 153 Tmp Lattice Constants: [2.72318081 4.44702425] Tmp Energy: -15.81752922795162 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7231988816056383, 4.891661667237865] Optimization terminated successfully. Current function value: -15.817529 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.72318077 4.44702435] Tmp Energy: -15.817529227951693 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7231988816056383, 5.114009924839585] Optimization terminated successfully. Current function value: -15.817529 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.7231808 4.4470243] Tmp Energy: -15.817529227951725 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7231988816056383, 5.336358182441306] Optimization terminated successfully. Current function value: -15.817529 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.72318078 4.44702431] Tmp Energy: -15.817529227951676 -------- Lattice Constants: [2.72318076 4.44702431] Energy: -15.81752922795173 Lattice Constants: 2.723180764143435 4.447024305463182 [ { "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" [ "Po" "Po" ] } "a" { "source-value" 2.723180764143435 "source-unit" "angstrom" } "c" { "source-value" 4.447024305463182 "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" 15.81752922795173 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Po" "Po" ] } "a" { "source-value" 2.723180764143435 "source-unit" "angstrom" } "c" { "source-value" 4.447024305463182 "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" } } ]