Element = Lattice = Model = Element: H 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: -34.563838 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [0.61223557] Tmp Energy: -34.5638379303 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -34.563838 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [0.61223557] Tmp Energy: -34.5638379303 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -34.563838 Iterations: 40 Function evaluations: 84 Tmp Lattice Constants: [0.61223557] Tmp Energy: -34.5638379303 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.75] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [3.] Tmp Energy: 0.0 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [0.6122355688130483, 0.7998211978531128] Optimization terminated successfully. Current function value: -35.117009 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [0.60003294 1.03204009] Tmp Energy: -35.1170091931 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [0.6122355688130483, 0.8498100227189322] Optimization terminated successfully. Current function value: -35.117009 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [0.60003294 1.03204009] Tmp Energy: -35.1170091931 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [0.6122355688130483, 0.8997988475847519] Optimization terminated successfully. Current function value: -35.117009 Iterations: 66 Function evaluations: 138 Tmp Lattice Constants: [0.60003294 1.03204008] Tmp Energy: -35.1170091931 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [0.6122355688130483, 0.9497876724505714] Optimization terminated successfully. Current function value: -35.117009 Iterations: 67 Function evaluations: 137 Tmp Lattice Constants: [0.60003294 1.03204008] Tmp Energy: -35.1170091931 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [0.6122355688130483, 0.999776497316391] Optimization terminated successfully. Current function value: -35.117009 Iterations: 64 Function evaluations: 132 Tmp Lattice Constants: [0.60003294 1.03204009] Tmp Energy: -35.1170091931 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [0.6122355688130483, 1.0497653221822105] Optimization terminated successfully. Current function value: -35.117009 Iterations: 62 Function evaluations: 134 Tmp Lattice Constants: [0.60003294 1.0320401 ] Tmp Energy: -35.1170091931 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [0.6122355688130483, 1.09975414704803] Optimization terminated successfully. Current function value: -35.117009 Iterations: 68 Function evaluations: 140 Tmp Lattice Constants: [0.60003294 1.03204009] Tmp Energy: -35.1170091931 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [0.6122355688130483, 1.1497429719138494] Optimization terminated successfully. Current function value: -35.117009 Iterations: 70 Function evaluations: 144 Tmp Lattice Constants: [0.60003294 1.03204009] Tmp Energy: -35.1170091931 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [0.6122355688130483, 1.199731796779669] Optimization terminated successfully. Current function value: -35.117009 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [0.60003293 1.0320401 ] Tmp Energy: -35.1170091931 -------- Lattice Constants: [0.60003294 1.03204009] Energy: -35.1170091931 Lattice Constants: 0.600032940021 1.03204008525 [ { "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" [ "H" "H" ] } "a" { "source-value" 0.6000329400212601 "source-unit" "angstrom" } "c" { "source-value" 1.0320400852496299 "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" 35.11700919312735 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "H" "H" ] } "a" { "source-value" 0.6000329400212601 "source-unit" "angstrom" } "c" { "source-value" 1.0320400852496299 "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" } } ]