Element = Lattice = Model = Element: S Lattice: hcp Model: Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_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: -2.790205 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.31008172] Tmp Energy: -2.79020528439 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.790205 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.31008173] Tmp Energy: -2.79020528439 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.790205 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.31008172] Tmp Energy: -2.79020528439 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.790205 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.31008173] Tmp Energy: -2.79020528439 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.790205 Iterations: 33 Function evaluations: 68 Tmp Lattice Constants: [3.31008173] Tmp Energy: -2.79020528439 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.310081726033241, 4.324272659035979] Optimization terminated successfully. Current function value: -2.796594 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [3.28915998 5.47971349] Tmp Energy: -2.79659358954 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.310081726033241, 4.594539700225728] Optimization terminated successfully. Current function value: -2.796594 Iterations: 72 Function evaluations: 147 Tmp Lattice Constants: [3.28915999 5.47971348] Tmp Energy: -2.79659358954 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.310081726033241, 4.864806741415477] Optimization terminated successfully. Current function value: -2.796594 Iterations: 67 Function evaluations: 140 Tmp Lattice Constants: [3.28915998 5.47971353] Tmp Energy: -2.79659358954 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.310081726033241, 5.135073782605225] Optimization terminated successfully. Current function value: -2.796594 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [3.28915999 5.4797135 ] Tmp Energy: -2.79659358954 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.310081726033241, 5.405340823794974] Optimization terminated successfully. Current function value: -2.796594 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.28915998 5.47971351] Tmp Energy: -2.79659358954 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.310081726033241, 5.675607864984723] Optimization terminated successfully. Current function value: -2.796594 Iterations: 75 Function evaluations: 150 Tmp Lattice Constants: [3.28915999 5.47971348] Tmp Energy: -2.79659358954 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.310081726033241, 5.945874906174472] Optimization terminated successfully. Current function value: -2.796594 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.28915999 5.47971351] Tmp Energy: -2.79659358954 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.310081726033241, 6.21614194736422] Optimization terminated successfully. Current function value: -2.796594 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [3.28915999 5.47971347] Tmp Energy: -2.79659358954 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.310081726033241, 6.486408988553969] Optimization terminated successfully. Current function value: -2.796594 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [3.28915998 5.47971351] Tmp Energy: -2.79659358954 -------- Lattice Constants: [3.28915998 5.47971351] Energy: -2.79659358954 Lattice Constants: 3.28915998259 5.47971350742 [ { "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" 3.2891599825868854 "source-unit" "angstrom" } "c" { "source-value" 5.479713507424599 "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" 2.7965935895401697 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "S" "S" ] } "a" { "source-value" 3.2891599825868854 "source-unit" "angstrom" } "c" { "source-value" 5.479713507424599 "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" } } ]