Element = Lattice = Model = Element: S Lattice: hcp Model: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_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: -2.845012 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [3.31350286] Tmp Energy: -2.8450123884305825 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.845012 Iterations: 38 Function evaluations: 78 Tmp Lattice Constants: [3.31350285] Tmp Energy: -2.845012388430588 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.845012 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [3.31350285] Tmp Energy: -2.8450123884305873 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.845012 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.31350284] Tmp Energy: -2.8450123884305865 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.845012 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [3.31350284] Tmp Energy: -2.8450123884305865 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.313502845633776, 4.32874199096683] Optimization terminated successfully. Current function value: -2.845012 Iterations: 80 Function evaluations: 167 Tmp Lattice Constants: [3.31350284 5.4109275 ] Tmp Energy: -2.845012388430585 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.313502845633776, 4.5992883654022565] Optimization terminated successfully. Current function value: -2.845012 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [3.31350283 5.41092753] Tmp Energy: -2.845012388430584 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.313502845633776, 4.8698347398376844] Optimization terminated successfully. Current function value: -2.845012 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [3.31350286 5.41092746] Tmp Energy: -2.8450123884305856 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.313502845633776, 5.140381114273111] Optimization terminated successfully. Current function value: -2.845012 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [3.31350284 5.41092751] Tmp Energy: -2.845012388430588 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.313502845633776, 5.410927488708538] Optimization terminated successfully. Current function value: -2.845012 Iterations: 66 Function evaluations: 138 Tmp Lattice Constants: [3.31350284 5.41092751] Tmp Energy: -2.845012388430588 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.313502845633776, 5.681473863143965] Optimization terminated successfully. Current function value: -2.845012 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [3.31350284 5.4109275 ] Tmp Energy: -2.8450123884305856 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.313502845633776, 5.952020237579392] Optimization terminated successfully. Current function value: -2.845012 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [3.31350284 5.4109275 ] Tmp Energy: -2.8450123884305856 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.313502845633776, 6.222566612014818] Optimization terminated successfully. Current function value: -2.845012 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [3.31350284 5.41092749] Tmp Energy: -2.845012388430588 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.313502845633776, 6.493112986450245] Optimization terminated successfully. Current function value: -2.845012 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [3.31350284 5.41092746] Tmp Energy: -2.845012388430585 -------- Lattice Constants: [3.31350284 5.41092751] Energy: -2.845012388430588 Lattice Constants: 3.3135028356651732 5.410927513633941 [ { "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" [ "S" "S" ] } "a" { "source-value" 3.3135028356651732 "source-unit" "angstrom" } "c" { "source-value" 5.410927513633941 "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" 2.845012388430588 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "S" "S" ] } "a" { "source-value" 3.3135028356651732 "source-unit" "angstrom" } "c" { "source-value" 5.410927513633941 "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" } } ]