Element = Lattice = Model = Element: Al Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_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: -2.923284 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.8517156] Tmp Energy: -2.92328433842965 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.923284 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.85171564] Tmp Energy: -2.9232843384296463 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.923284 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.85171558] Tmp Energy: -2.9232843384296485 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.923284 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.8517156] Tmp Energy: -2.923284338429657 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.923284 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.85171558] Tmp Energy: -2.923284338429647 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8517156001180415, 3.725465659639423] Optimization terminated successfully. Current function value: -2.923285 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [2.85122362 4.65777668] Tmp Energy: -2.9232847220229385 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8517156001180415, 3.9583072633668865] Optimization terminated successfully. Current function value: -2.923285 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.85122352 4.65777682] Tmp Energy: -2.92328472202294 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8517156001180415, 4.191148867094351] Optimization terminated successfully. Current function value: -2.923285 Iterations: 64 Function evaluations: 140 Tmp Lattice Constants: [2.85122357 4.65777673] Tmp Energy: -2.9232847220229385 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8517156001180415, 4.423990470821814] Optimization terminated successfully. Current function value: -2.923285 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [2.85122358 4.65777683] Tmp Energy: -2.9232847220229354 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8517156001180415, 4.656832074549278] Optimization terminated successfully. Current function value: -2.923285 Iterations: 63 Function evaluations: 137 Tmp Lattice Constants: [2.85122357 4.6577768 ] Tmp Energy: -2.9232847220229328 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8517156001180415, 4.8896736782767425] Optimization terminated successfully. Current function value: -2.923285 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.85122358 4.65777682] Tmp Energy: -2.923284722022941 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8517156001180415, 5.122515282004207] Optimization terminated successfully. Current function value: -2.923285 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.85122361 4.65777676] Tmp Energy: -2.9232847220229368 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8517156001180415, 5.35535688573167] Optimization terminated successfully. Current function value: -2.923285 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.85122357 4.65777691] Tmp Energy: -2.9232847220229337 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8517156001180415, 5.588198489459134] Optimization terminated successfully. Current function value: -2.923285 Iterations: 65 Function evaluations: 143 Tmp Lattice Constants: [2.85122352 4.65777666] Tmp Energy: -2.923284722022934 -------- Lattice Constants: [2.85122358 4.65777682] Energy: -2.923284722022941 Lattice Constants: 2.851223583954027 4.657776818092064 [ { "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" [ "Al" "Al" ] } "a" { "source-value" 2.851223583954027 "source-unit" "angstrom" } "c" { "source-value" 4.657776818092064 "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" 2.923284722022941 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.851223583954027 "source-unit" "angstrom" } "c" { "source-value" 4.657776818092064 "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" } } ]