Element = Lattice = Model = Element: Yb 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: -1.006520 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.69316299] Tmp Energy: -1.00652048293 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.006520 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [3.69316299] Tmp Energy: -1.00652048293 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.006520 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.69316301] Tmp Energy: -1.00652048293 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.006520 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.69316299] Tmp Energy: -1.00652048293 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.006520 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [3.69316299] Tmp Energy: -1.00652048293 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.693162989616396, 4.82472792612897] Optimization terminated successfully. Current function value: -1.022629 Iterations: 79 Function evaluations: 169 Tmp Lattice Constants: [3.61955362 6.22553218] Tmp Energy: -1.02262918133 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.693162989616396, 5.12627342151203] Optimization terminated successfully. Current function value: -1.022629 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [3.61955356 6.22553221] Tmp Energy: -1.02262918133 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.693162989616396, 5.427818916895091] Optimization terminated successfully. Current function value: -1.022629 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.61955357 6.22553218] Tmp Energy: -1.02262918133 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.693162989616396, 5.7293644122781515] Optimization terminated successfully. Current function value: -1.022629 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [3.61955357 6.22553218] Tmp Energy: -1.02262918133 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.693162989616396, 6.030909907661212] Optimization terminated successfully. Current function value: -1.022629 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [3.61955357 6.22553219] Tmp Energy: -1.02262918133 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.693162989616396, 6.332455403044273] Optimization terminated successfully. Current function value: -1.022629 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [3.6195536 6.22553227] Tmp Energy: -1.02262918133 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.693162989616396, 6.634000898427334] Optimization terminated successfully. Current function value: -1.022629 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [3.61955356 6.22553219] Tmp Energy: -1.02262918133 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.693162989616396, 6.935546393810394] Optimization terminated successfully. Current function value: -1.022629 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [3.61955357 6.22553229] Tmp Energy: -1.02262918133 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.693162989616396, 7.237091889193454] Optimization terminated successfully. Current function value: -1.022629 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.61955356 6.22553223] Tmp Energy: -1.02262918133 -------- Lattice Constants: [3.61955356 6.22553221] Energy: -1.02262918133 Lattice Constants: 3.61955355557 6.22553221312 [ { "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" [ "Yb" "Yb" ] } "a" { "source-value" 3.6195535555744645 "source-unit" "angstrom" } "c" { "source-value" 6.225532213122707 "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" 1.0226291813342023 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Yb" "Yb" ] } "a" { "source-value" 3.6195535555744645 "source-unit" "angstrom" } "c" { "source-value" 6.225532213122707 "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" } } ]