Element = Lattice = Model = Element: Rh 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: -18.569988 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.80443231] Tmp Energy: -18.5699881997 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -18.569988 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.80443235] Tmp Energy: -18.5699881997 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -18.569988 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.80443231] Tmp Energy: -18.5699881997 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -18.569988 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.80443233] Tmp Energy: -18.5699881997 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -18.569988 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.80443233] Tmp Energy: -18.5699881997 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8044323511421685, 3.6636950818410954] Optimization terminated successfully. Current function value: -18.867189 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.74853644 4.72740679] Tmp Energy: -18.8671885525 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8044323511421685, 3.8926760244561636] Optimization terminated successfully. Current function value: -18.867189 Iterations: 79 Function evaluations: 160 Tmp Lattice Constants: [2.74853642 4.72740684] Tmp Energy: -18.8671885525 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8044323511421685, 4.121656967071233] Optimization terminated successfully. Current function value: -18.867189 Iterations: 77 Function evaluations: 156 Tmp Lattice Constants: [2.74853644 4.72740684] Tmp Energy: -18.8671885525 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8044323511421685, 4.3506379096863] Optimization terminated successfully. Current function value: -18.867189 Iterations: 72 Function evaluations: 146 Tmp Lattice Constants: [2.74853644 4.72740679] Tmp Energy: -18.8671885525 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8044323511421685, 4.579618852301369] Optimization terminated successfully. Current function value: -18.867189 Iterations: 67 Function evaluations: 140 Tmp Lattice Constants: [2.74853644 4.72740678] Tmp Energy: -18.8671885525 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8044323511421685, 4.808599794916438] Optimization terminated successfully. Current function value: -18.867189 Iterations: 64 Function evaluations: 143 Tmp Lattice Constants: [2.74853644 4.72740683] Tmp Energy: -18.8671885525 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8044323511421685, 5.037580737531506] Optimization terminated successfully. Current function value: -18.867189 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.74853645 4.72740684] Tmp Energy: -18.8671885525 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8044323511421685, 5.266561680146574] Optimization terminated successfully. Current function value: -18.867189 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.74853645 4.72740674] Tmp Energy: -18.8671885525 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8044323511421685, 5.495542622761643] Optimization terminated successfully. Current function value: -18.867189 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.74853645 4.72740674] Tmp Energy: -18.8671885525 -------- Lattice Constants: [2.74853644 4.72740678] Energy: -18.8671885525 Lattice Constants: 2.74853644275 4.72740677525 [ { "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" [ "Rh" "Rh" ] } "a" { "source-value" 2.7485364427542276 "source-unit" "angstrom" } "c" { "source-value" 4.727406775250959 "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" 18.867188552456458 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Rh" "Rh" ] } "a" { "source-value" 2.7485364427542276 "source-unit" "angstrom" } "c" { "source-value" 4.727406775250959 "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" } } ]