Element = Lattice = Model = Element: S Lattice: hcp Model: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 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: -0.416986 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.18928] Tmp Energy: -0.41698644227549214 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.416986 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.18928] Tmp Energy: -0.41698644227549214 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.416986 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.18928] Tmp Energy: -0.41698644227549214 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.416986 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [3.18928] Tmp Energy: -0.41698644227549214 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.416986 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [3.18928] Tmp Energy: -0.41698644227549214 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.1892799975350536, 4.166457941773692] Optimization terminated successfully. Current function value: -0.416986 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [3.18928 5.20807243] Tmp Energy: -0.41698644227549214 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.1892799975350536, 4.4268615631345485] Optimization terminated successfully. Current function value: -0.416986 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [3.18928 5.20807243] Tmp Energy: -0.41698644227549214 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.1892799975350536, 4.687265184495404] Optimization terminated successfully. Current function value: -0.416986 Iterations: 74 Function evaluations: 148 Tmp Lattice Constants: [3.18928 5.20807242] Tmp Energy: -0.41698644227549214 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.1892799975350536, 4.947668805856259] Optimization terminated successfully. Current function value: -0.416986 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [3.18928 5.20807244] Tmp Energy: -0.41698644227549214 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.1892799975350536, 5.2080724272171155] Optimization terminated successfully. Current function value: -0.416986 Iterations: 60 Function evaluations: 132 Tmp Lattice Constants: [3.18928 5.20807243] Tmp Energy: -0.41698644227549214 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.1892799975350536, 5.468476048577972] Optimization terminated successfully. Current function value: -0.416986 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [3.18928001 5.20807242] Tmp Energy: -0.41698644227549214 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.1892799975350536, 5.728879669938827] Optimization terminated successfully. Current function value: -0.416986 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [3.18928 5.20807244] Tmp Energy: -0.41698644227549214 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.1892799975350536, 5.9892832912996825] Optimization terminated successfully. Current function value: -0.416986 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [3.18928 5.20807244] Tmp Energy: -0.4169864422754922 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.1892799975350536, 6.249686912660539] Optimization terminated successfully. Current function value: -0.416986 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.18928 5.20807244] Tmp Energy: -0.41698644227549214 -------- Lattice Constants: [3.18928 5.20807244] Energy: -0.4169864422754922 Lattice Constants: 3.189279998839754 5.208072440510664 [ { "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" 3.189279998839754 "source-unit" "angstrom" } "c" { "source-value" 5.208072440510664 "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" 0.4169864422754922 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "S" "S" ] } "a" { "source-value" 3.189279998839754 "source-unit" "angstrom" } "c" { "source-value" 5.208072440510664 "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" } } ]