Element = Lattice = Model = Element: Ra Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -14.239302 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [4.29875524] Tmp Energy: -14.239301955354094 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -14.239302 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [4.29875524] Tmp Energy: -14.239301955354085 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -14.239302 Iterations: 39 Function evaluations: 86 Tmp Lattice Constants: [4.29875522] Tmp Energy: -14.239301955354028 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -14.239302 Iterations: 39 Function evaluations: 81 Tmp Lattice Constants: [4.29875522] Tmp Energy: -14.23930195535403 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -14.239302 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [4.29875524] Tmp Energy: -14.239301955354092 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.298755238950257, 5.615870327756856] Optimization terminated successfully. Current function value: -14.239302 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [4.29872663 7.01993119] Tmp Energy: -14.239301979883619 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.298755238950257, 5.966862223241659] Optimization terminated successfully. Current function value: -14.239302 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [4.29872666 7.0199312 ] Tmp Energy: -14.239301979883622 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.298755238950257, 6.317854118726463] Optimization terminated successfully. Current function value: -14.239302 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [4.29872662 7.01993129] Tmp Energy: -14.239301979883592 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.298755238950257, 6.668846014211265] Optimization terminated successfully. Current function value: -14.239302 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [4.29872662 7.01993137] Tmp Energy: -14.239301979883576 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.298755238950257, 7.0198379096960695] Optimization terminated successfully. Current function value: -14.239302 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [4.29872661 7.01993133] Tmp Energy: -14.23930197988357 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.298755238950257, 7.370829805180874] Optimization terminated successfully. Current function value: -14.239302 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [4.29872664 7.01993118] Tmp Energy: -14.239301979883603 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.298755238950257, 7.721821700665677] Optimization terminated successfully. Current function value: -14.239302 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [4.29872665 7.01993114] Tmp Energy: -14.239301979883582 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.298755238950257, 8.07281359615048] Optimization terminated successfully. Current function value: -14.239302 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [4.29872663 7.01993109] Tmp Energy: -14.239301979883551 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.298755238950257, 8.423805491635283] Optimization terminated successfully. Current function value: -14.239302 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [4.29872661 7.01993126] Tmp Energy: -14.239301979883582 -------- Lattice Constants: [4.29872666 7.0199312 ] Energy: -14.239301979883622 Lattice Constants: 4.298726656681944 7.019931200853934 [ { "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" [ "Ra" "Ra" ] } "a" { "source-value" 4.298726656681944 "source-unit" "angstrom" } "c" { "source-value" 7.019931200853934 "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" 14.239301979883622 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ra" "Ra" ] } "a" { "source-value" 4.298726656681944 "source-unit" "angstrom" } "c" { "source-value" 7.019931200853934 "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" } } ]