Element = Lattice = Model = Element: Li 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: -8.740848 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.48977746] Tmp Energy: -8.740848491647375 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.740848 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.48977748] Tmp Energy: -8.740848491647377 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.740848 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.48977749] Tmp Energy: -8.740848491647416 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.740848 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.48977746] Tmp Energy: -8.740848491647398 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.740848 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.48977746] Tmp Energy: -8.740848491647391 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4897774886339903, 3.2526316907847574] Optimization terminated successfully. Current function value: -8.740849 Iterations: 67 Function evaluations: 151 Tmp Lattice Constants: [2.48976093 4.06584366] Tmp Energy: -8.740848506704936 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4897774886339903, 3.4559211714588045] Optimization terminated successfully. Current function value: -8.740849 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [2.48976092 4.06584367] Tmp Energy: -8.740848506704967 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4897774886339903, 3.659210652132852] Optimization terminated successfully. Current function value: -8.740849 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.48976095 4.06584361] Tmp Energy: -8.740848506704928 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4897774886339903, 3.862500132806899] Optimization terminated successfully. Current function value: -8.740849 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.48976094 4.06584363] Tmp Energy: -8.740848506704948 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4897774886339903, 4.065789613480947] Optimization terminated successfully. Current function value: -8.740849 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [2.4897609 4.06584365] Tmp Energy: -8.74084850670494 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4897774886339903, 4.2690790941549945] Optimization terminated successfully. Current function value: -8.740849 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.48976094 4.06584364] Tmp Energy: -8.740848506704939 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4897774886339903, 4.472368574829042] Optimization terminated successfully. Current function value: -8.740849 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.48976093 4.06584367] Tmp Energy: -8.740848506704948 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4897774886339903, 4.675658055503088] Optimization terminated successfully. Current function value: -8.740849 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.48976096 4.06584361] Tmp Energy: -8.740848506704925 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4897774886339903, 4.878947536177136] Optimization terminated successfully. Current function value: -8.740849 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.48976093 4.06584367] Tmp Energy: -8.74084850670496 -------- Lattice Constants: [2.48976092 4.06584367] Energy: -8.740848506704967 Lattice Constants: 2.4897609221792036 4.065843670029707 [ { "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" [ "Li" "Li" ] } "a" { "source-value" 2.4897609221792036 "source-unit" "angstrom" } "c" { "source-value" 4.065843670029707 "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" 8.740848506704967 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Li" "Li" ] } "a" { "source-value" 2.4897609221792036 "source-unit" "angstrom" } "c" { "source-value" 4.065843670029707 "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" } } ]