Element = Lattice = Model = Element: S Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_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: -33.725416 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.07370489] Tmp Energy: -33.7254161409 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -33.725416 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.07370488] Tmp Energy: -33.7254161409 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -33.725416 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.07370489] Tmp Energy: -33.7254161409 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -33.725416 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.07370488] Tmp Energy: -33.7254161409 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -33.725416 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [2.07370488] Tmp Energy: -33.7254161409 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.0737048845738166, 2.709076716972234] Optimization terminated successfully. Current function value: -34.265169 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.0323733 3.49562595] Tmp Energy: -34.2651691503 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.0737048845738166, 2.8783940117829983] Optimization terminated successfully. Current function value: -34.265169 Iterations: 79 Function evaluations: 161 Tmp Lattice Constants: [2.03237331 3.49562598] Tmp Energy: -34.2651691503 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.0737048845738166, 3.047711306593763] Optimization terminated successfully. Current function value: -34.265169 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.03237331 3.49562602] Tmp Energy: -34.2651691503 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.0737048845738166, 3.2170286014045275] Optimization terminated successfully. Current function value: -34.265169 Iterations: 70 Function evaluations: 144 Tmp Lattice Constants: [2.03237331 3.49562598] Tmp Energy: -34.2651691503 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.0737048845738166, 3.386345896215292] Optimization terminated successfully. Current function value: -34.265169 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.03237331 3.49562601] Tmp Energy: -34.2651691503 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.0737048845738166, 3.5556631910260568] Optimization terminated successfully. Current function value: -34.265169 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.03237331 3.49562599] Tmp Energy: -34.2651691503 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.0737048845738166, 3.724980485836822] Optimization terminated successfully. Current function value: -34.265169 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.0323733 3.49562601] Tmp Energy: -34.2651691503 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.0737048845738166, 3.8942977806475856] Optimization terminated successfully. Current function value: -34.265169 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.03237332 3.49562596] Tmp Energy: -34.2651691503 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.0737048845738166, 4.06361507545835] Optimization terminated successfully. Current function value: -34.265169 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [2.03237332 3.49562599] Tmp Energy: -34.2651691503 -------- Lattice Constants: [2.03237331 3.49562602] Energy: -34.2651691503 Lattice Constants: 2.03237330799 3.49562602262 [ { "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" 2.032373307992944 "source-unit" "angstrom" } "c" { "source-value" 3.495626022621983 "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" 34.265169150324525 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "S" "S" ] } "a" { "source-value" 2.032373307992944 "source-unit" "angstrom" } "c" { "source-value" 3.495626022621983 "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" } } ]