Element = Lattice = Model = Element: O Lattice: hcp Model: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 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: -2.032874 Iterations: 32 Function evaluations: 73 Tmp Lattice Constants: [2.06205019] Tmp Energy: -2.032873567503605 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.828997 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.90936456] Tmp Energy: -4.828997282994935 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.828997 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.90936467] Tmp Energy: -4.828997282995154 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.828997 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.90936472] Tmp Energy: -4.828997282995116 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.828997 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.90936464] Tmp Energy: -4.828997282995058 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9093646705150604, 3.8007780898359473] Optimization terminated successfully. Current function value: -4.831184 Iterations: 80 Function evaluations: 170 Tmp Lattice Constants: [2.93049376 4.67828607] Tmp Energy: -4.831183777419504 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9093646705150604, 4.038326720450693] Optimization terminated successfully. Current function value: -4.831184 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.93049373 4.67828608] Tmp Energy: -4.831183777419505 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9093646705150604, 4.275875351065441] Optimization terminated successfully. Current function value: -4.831184 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.93049372 4.67828609] Tmp Energy: -4.831183777419505 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9093646705150604, 4.513423981680187] Optimization terminated successfully. Current function value: -4.831184 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [2.93049371 4.67828609] Tmp Energy: -4.831183777419504 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9093646705150604, 4.750972612294934] Optimization terminated successfully. Current function value: -4.831184 Iterations: 63 Function evaluations: 139 Tmp Lattice Constants: [2.93049372 4.67828611] Tmp Energy: -4.831183777419505 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9093646705150604, 4.98852124290968] Optimization terminated successfully. Current function value: -4.831184 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [2.93049374 4.67828606] Tmp Energy: -4.831183777419503 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9093646705150604, 5.226069873524428] Optimization terminated successfully. Current function value: -4.831184 Iterations: 78 Function evaluations: 167 Tmp Lattice Constants: [2.93049375 4.67828609] Tmp Energy: -4.831183777419504 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9093646705150604, 5.463618504139173] Optimization terminated successfully. Current function value: -4.831184 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.93049371 4.67828612] Tmp Energy: -4.831183777419505 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9093646705150604, 5.701167134753921] Optimization terminated successfully. Current function value: -4.831184 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.9304937 4.67828616] Tmp Energy: -4.831183777419505 -------- Lattice Constants: [2.93049373 4.67828608] Energy: -4.831183777419505 Lattice Constants: 2.9304937290768924 4.678286081025743 [ { "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" [ "O" "O" ] } "a" { "source-value" 2.9304937290768924 "source-unit" "angstrom" } "c" { "source-value" 4.678286081025743 "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" 4.831183777419505 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "O" "O" ] } "a" { "source-value" 2.9304937290768924 "source-unit" "angstrom" } "c" { "source-value" 4.678286081025743 "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" } } ]