Element = Lattice = Model = Element: Zn 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: -1.324997 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.83479098] Tmp Energy: -1.3249966316115267 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.324997 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.83479097] Tmp Energy: -1.3249966316115254 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.324997 Iterations: 34 Function evaluations: 70 Tmp Lattice Constants: [2.83479098] Tmp Energy: -1.3249966316115265 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.324997 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.83479098] Tmp Energy: -1.3249966316115263 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.324997 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.83479098] Tmp Energy: -1.3249966316115263 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8347909803502285, 3.703355428961149] Optimization terminated successfully. Current function value: -1.324997 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.83479098 4.62919427] Tmp Energy: -1.3249966316115274 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8347909803502285, 3.9348151432712206] Optimization terminated successfully. Current function value: -1.324997 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [2.83479098 4.62919425] Tmp Energy: -1.3249966316115263 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8347909803502285, 4.166274857581293] Optimization terminated successfully. Current function value: -1.324997 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.83479098 4.62919428] Tmp Energy: -1.3249966316115274 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8347909803502285, 4.397734571891364] Optimization terminated successfully. Current function value: -1.324997 Iterations: 71 Function evaluations: 146 Tmp Lattice Constants: [2.83479098 4.62919429] Tmp Energy: -1.3249966316115276 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8347909803502285, 4.629194286201436] Optimization terminated successfully. Current function value: -1.324997 Iterations: 66 Function evaluations: 139 Tmp Lattice Constants: [2.83479098 4.62919429] Tmp Energy: -1.3249966316115265 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8347909803502285, 4.8606540005115075] Optimization terminated successfully. Current function value: -1.324997 Iterations: 76 Function evaluations: 154 Tmp Lattice Constants: [2.83479098 4.62919429] Tmp Energy: -1.3249966316115267 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8347909803502285, 5.09211371482158] Optimization terminated successfully. Current function value: -1.324997 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.83479098 4.62919427] Tmp Energy: -1.3249966316115263 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8347909803502285, 5.323573429131651] Optimization terminated successfully. Current function value: -1.324997 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [2.83479098 4.62919429] Tmp Energy: -1.3249966316115276 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8347909803502285, 5.555033143441723] Optimization terminated successfully. Current function value: -1.324997 Iterations: 83 Function evaluations: 168 Tmp Lattice Constants: [2.83479098 4.62919429] Tmp Energy: -1.3249966316115265 -------- Lattice Constants: [2.83479098 4.62919429] Energy: -1.3249966316115276 Lattice Constants: 2.834790976162557 4.629194290224205 [ { "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" 2.834790976162557 "source-unit" "angstrom" } "c" { "source-value" 4.629194290224205 "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" 1.3249966316115276 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Zn" "Zn" ] } "a" { "source-value" 2.834790976162557 "source-unit" "angstrom" } "c" { "source-value" 4.629194290224205 "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" } } ]