Element = Lattice = Model = Element: Zn 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: -1.265442 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.83522897] Tmp Energy: -1.26544218249 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.265442 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.83522896] Tmp Energy: -1.26544218249 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.265442 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.83522896] Tmp Energy: -1.26544218249 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.265442 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.83522896] Tmp Energy: -1.26544218249 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.265442 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.83522897] Tmp Energy: -1.26544218249 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8352289630565792, 3.7039276071727345] Optimization terminated successfully. Current function value: -1.271967 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.81055854 4.71783671] Tmp Energy: -1.27196725739 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8352289630565792, 3.93542308262103] Optimization terminated successfully. Current function value: -1.271967 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.81055853 4.71783667] Tmp Energy: -1.27196725739 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8352289630565792, 4.166918558069327] Optimization terminated successfully. Current function value: -1.271967 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.81055854 4.71783669] Tmp Energy: -1.27196725739 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8352289630565792, 4.398414033517621] Optimization terminated successfully. Current function value: -1.271967 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.81055855 4.71783668] Tmp Energy: -1.27196725739 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8352289630565792, 4.629909508965918] Optimization terminated successfully. Current function value: -1.271967 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [2.81055854 4.7178367 ] Tmp Energy: -1.27196725739 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8352289630565792, 4.861404984414214] Optimization terminated successfully. Current function value: -1.271967 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.81055854 4.71783668] Tmp Energy: -1.27196725739 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8352289630565792, 5.09290045986251] Optimization terminated successfully. Current function value: -1.271967 Iterations: 75 Function evaluations: 152 Tmp Lattice Constants: [2.81055854 4.7178367 ] Tmp Energy: -1.27196725739 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8352289630565792, 5.324395935310805] Optimization terminated successfully. Current function value: -1.271967 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.81055854 4.71783668] Tmp Energy: -1.27196725739 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8352289630565792, 5.555891410759101] Optimization terminated successfully. Current function value: -1.271967 Iterations: 79 Function evaluations: 160 Tmp Lattice Constants: [2.81055854 4.71783668] Tmp Energy: -1.27196725739 -------- Lattice Constants: [2.81055854 4.71783668] Energy: -1.27196725739 Lattice Constants: 2.81055854257 4.71783667883 [ { "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" [ "Zn" "Zn" ] } "a" { "source-value" 2.8105585425745345 "source-unit" "angstrom" } "c" { "source-value" 4.717836678829665 "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" 1.2719672573891094 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Zn" "Zn" ] } "a" { "source-value" 2.8105585425745345 "source-unit" "angstrom" } "c" { "source-value" 4.717836678829665 "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" } } ]