Element = Lattice = Model = Element: Al Lattice: hcp Model: Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_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: -3.334585 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.86297993] Tmp Energy: -3.33458518102408 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.334585 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.86297992] Tmp Energy: -3.33458518102408 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.334585 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.86297992] Tmp Energy: -3.3345851810240754 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.334585 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.8629799] Tmp Energy: -3.334585181024077 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.334585 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.86297992] Tmp Energy: -3.334585181024078 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.862979925423863, 3.7401813125972803] Optimization terminated successfully. Current function value: -3.334587 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.8621371 4.67798499] Tmp Energy: -3.334587188291117 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.862979925423863, 3.9739426446346098] Optimization terminated successfully. Current function value: -3.334587 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.86213709 4.677985 ] Tmp Energy: -3.3345871882911178 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.862979925423863, 4.20770397667194] Optimization terminated successfully. Current function value: -3.334587 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.86213708 4.67798505] Tmp Energy: -3.3345871882911178 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.862979925423863, 4.44146530870927] Optimization terminated successfully. Current function value: -3.334587 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.86213708 4.67798505] Tmp Energy: -3.3345871882911178 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.862979925423863, 4.6752266407466] Optimization terminated successfully. Current function value: -3.334587 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.86213711 4.67798501] Tmp Energy: -3.334587188291118 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.862979925423863, 4.9089879727839305] Optimization terminated successfully. Current function value: -3.334587 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.86213709 4.67798502] Tmp Energy: -3.334587188291117 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.862979925423863, 5.142749304821261] Optimization terminated successfully. Current function value: -3.334587 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.86213709 4.67798503] Tmp Energy: -3.3345871882911178 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.862979925423863, 5.3765106368585895] Optimization terminated successfully. Current function value: -3.334587 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.86213709 4.67798498] Tmp Energy: -3.334587188291117 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.862979925423863, 5.61027196889592] Optimization terminated successfully. Current function value: -3.334587 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.86213709 4.67798503] Tmp Energy: -3.334587188291117 -------- Lattice Constants: [2.86213711 4.67798501] Energy: -3.334587188291118 Lattice Constants: 2.8621371051627427 4.677985014113657 [ { "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" 2.8621371051627427 "source-unit" "angstrom" } "c" { "source-value" 4.677985014113657 "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" 3.334587188291118 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8621371051627427 "source-unit" "angstrom" } "c" { "source-value" 4.677985014113657 "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" } } ]