Element = Lattice = Model = Element: Si Lattice: hcp Model: SW_LeeHwang_2012GGA_Si__MO_040570764911_000 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: -2.082732 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.01315795] Tmp Energy: -2.082732477802269 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.082732 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.01315794] Tmp Energy: -2.0827324778022684 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.082732 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [3.01315794] Tmp Energy: -2.082732477802268 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.082732 Iterations: 33 Function evaluations: 68 Tmp Lattice Constants: [3.01315795] Tmp Energy: -2.0827324778022693 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.082732 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [3.01315795] Tmp Energy: -2.0827324778022662 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.0131579495966445, 3.936373061825373] Optimization terminated successfully. Current function value: -2.277181 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [3.75099391 3.32552321] Tmp Energy: -2.277180862435088 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.0131579495966445, 4.182396378189458] Optimization terminated successfully. Current function value: -2.277181 Iterations: 80 Function evaluations: 162 Tmp Lattice Constants: [3.75099392 3.32552319] Tmp Energy: -2.2771808624350895 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.0131579495966445, 4.428419694553544] Optimization terminated successfully. Current function value: -2.082732 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [3.01315793 4.92046635] Tmp Energy: -2.0827324778022693 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.0131579495966445, 4.67444301091763] Optimization terminated successfully. Current function value: -2.082732 Iterations: 65 Function evaluations: 148 Tmp Lattice Constants: [3.01315797 4.92046625] Tmp Energy: -2.082732477802266 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.0131579495966445, 4.920466327281716] Optimization terminated successfully. Current function value: -2.082732 Iterations: 75 Function evaluations: 153 Tmp Lattice Constants: [3.01315795 4.92046629] Tmp Energy: -2.0827324778022676 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.0131579495966445, 5.166489643645802] Optimization terminated successfully. Current function value: -2.082732 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [3.01315794 4.92046634] Tmp Energy: -2.0827324778022662 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.0131579495966445, 5.412512960009888] Optimization terminated successfully. Current function value: -2.082732 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [3.01315794 4.92046633] Tmp Energy: -2.0827324778022662 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.0131579495966445, 5.658536276373972] Optimization terminated successfully. Current function value: -2.082732 Iterations: 78 Function evaluations: 161 Tmp Lattice Constants: [3.01315794 4.92046635] Tmp Energy: -2.082732477802267 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.0131579495966445, 5.9045595927380585] Optimization terminated successfully. Current function value: -2.082732 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.01315794 4.92046634] Tmp Energy: -2.0827324778022662 -------- Lattice Constants: [3.75099392 3.32552319] Energy: -2.2771808624350895 Lattice Constants: 3.7509939207280456 3.325523194586552 [ { "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" [ "Si" "Si" ] } "a" { "source-value" 3.7509939207280456 "source-unit" "angstrom" } "c" { "source-value" 3.325523194586552 "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" 2.2771808624350895 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.7509939207280456 "source-unit" "angstrom" } "c" { "source-value" 3.325523194586552 "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" } } ]