Element = Lattice = Model = Element: Al Lattice: hcp Model: Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_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: -3.325579 Iterations: 36 Function evaluations: 81 Tmp Lattice Constants: [2.87282363] Tmp Energy: -3.325578619346717 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.325579 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [2.87282365] Tmp Energy: -3.325578619346755 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.325579 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.8728236] Tmp Energy: -3.325578619346697 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.325579 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.87282378] Tmp Energy: -3.3255786193467554 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.325579 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.8728237] Tmp Energy: -3.3255786193468078 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.872823701053857, 3.7530411672297763] Optimization terminated successfully. Current function value: -3.332214 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.819112 4.94448158] Tmp Energy: -3.332213738052902 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.872823701053857, 3.987606240181637] Optimization terminated successfully. Current function value: -3.332214 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [2.81911198 4.94448166] Tmp Energy: -3.3322137380529013 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.872823701053857, 4.222171313133498] Optimization terminated successfully. Current function value: -3.332214 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.819112 4.94448157] Tmp Energy: -3.3322137380528996 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.872823701053857, 4.456736386085359] Optimization terminated successfully. Current function value: -3.332214 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.81911199 4.94448165] Tmp Energy: -3.3322137380529018 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.872823701053857, 4.69130145903722] Optimization terminated successfully. Current function value: -3.332214 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.81911198 4.94448164] Tmp Energy: -3.3322137380529 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.872823701053857, 4.925866531989081] Optimization terminated successfully. Current function value: -3.332214 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.819112 4.94448166] Tmp Energy: -3.3322137380528996 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.872823701053857, 5.160431604940943] Optimization terminated successfully. Current function value: -3.332214 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.81911198 4.94448167] Tmp Energy: -3.3322137380529 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.872823701053857, 5.394996677892802] Optimization terminated successfully. Current function value: -3.332214 Iterations: 79 Function evaluations: 164 Tmp Lattice Constants: [2.81911203 4.94448152] Tmp Energy: -3.332213738052902 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.872823701053857, 5.629561750844664] Optimization terminated successfully. Current function value: -3.332214 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.819112 4.94448163] Tmp Energy: -3.3322137380528996 -------- Lattice Constants: [2.819112 4.94448158] Energy: -3.332213738052902 Lattice Constants: 2.819111995014776 4.944481583304988 [ { "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" 2.819111995014776 "source-unit" "angstrom" } "c" { "source-value" 4.944481583304988 "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" 3.332213738052902 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.819111995014776 "source-unit" "angstrom" } "c" { "source-value" 4.944481583304988 "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" } } ]