Element = Lattice = Model = Element: Gd 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: -16.206038 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.8709069] Tmp Energy: -16.2060380406 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -16.206038 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.87090692] Tmp Energy: -16.2060380406 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -16.206038 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.8709069] Tmp Energy: -16.2060380406 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -16.206038 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.87090692] Tmp Energy: -16.2060380406 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -16.206038 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.8709069] Tmp Energy: -16.2060380406 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.870906924270093, 5.056931630009586] Optimization terminated successfully. Current function value: -16.465405 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [3.79375484 6.52515359] Tmp Energy: -16.4654048978 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.870906924270093, 5.372989856885185] Optimization terminated successfully. Current function value: -16.465405 Iterations: 80 Function evaluations: 163 Tmp Lattice Constants: [3.79375483 6.52515347] Tmp Energy: -16.4654048978 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.870906924270093, 5.689048083760784] Optimization terminated successfully. Current function value: -16.465405 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.79375484 6.5251536 ] Tmp Energy: -16.4654048978 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.870906924270093, 6.005106310636383] Optimization terminated successfully. Current function value: -16.465405 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [3.79375481 6.5251536 ] Tmp Energy: -16.4654048978 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.870906924270093, 6.321164537511982] Optimization terminated successfully. Current function value: -16.465405 Iterations: 63 Function evaluations: 139 Tmp Lattice Constants: [3.79375486 6.52515363] Tmp Energy: -16.4654048978 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.870906924270093, 6.637222764387581] Optimization terminated successfully. Current function value: -16.465405 Iterations: 64 Function evaluations: 137 Tmp Lattice Constants: [3.79375485 6.52515359] Tmp Energy: -16.4654048978 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.870906924270093, 6.953280991263181] Optimization terminated successfully. Current function value: -16.465405 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.79375484 6.52515353] Tmp Energy: -16.4654048978 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.870906924270093, 7.269339218138779] Optimization terminated successfully. Current function value: -16.465405 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [3.79375485 6.52515357] Tmp Energy: -16.4654048978 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.870906924270093, 7.585397445014378] Optimization terminated successfully. Current function value: -16.465405 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [3.79375483 6.52515352] Tmp Energy: -16.4654048978 -------- Lattice Constants: [3.79375483 6.52515352] Energy: -16.4654048978 Lattice Constants: 3.79375483417 6.5251535235 [ { "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" [ "Gd" "Gd" ] } "a" { "source-value" 3.7937548341708798 "source-unit" "angstrom" } "c" { "source-value" 6.525153523502781 "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" 16.465404897841328 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Gd" "Gd" ] } "a" { "source-value" 3.7937548341708798 "source-unit" "angstrom" } "c" { "source-value" 6.525153523502781 "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" } } ]