Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_Mendelev_Asta_AlMg__MO_658278549784_004 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: -3.332940 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [2.8975656] Tmp Energy: -3.3329398273 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.332940 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [2.89756557] Tmp Energy: -3.3329398273 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.332940 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.89756558] Tmp Energy: -3.3329398273 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.332940 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.89756561] Tmp Energy: -3.3329398273 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.332940 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.8975656] Tmp Energy: -3.3329398273 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8975655954331185, 3.785363842695923] Optimization terminated successfully. Current function value: -3.337990 Iterations: 76 Function evaluations: 164 Tmp Lattice Constants: [2.85572302 4.88385681] Tmp Energy: -3.33798999131 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8975655954331185, 4.021949082864418] Optimization terminated successfully. Current function value: -3.337990 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.85572306 4.8838568 ] Tmp Energy: -3.33798999131 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8975655954331185, 4.258534323032913] Optimization terminated successfully. Current function value: -3.337990 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.85572303 4.88385691] Tmp Energy: -3.33798999131 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8975655954331185, 4.495119563201408] Optimization terminated successfully. Current function value: -3.337990 Iterations: 69 Function evaluations: 154 Tmp Lattice Constants: [2.85572311 4.88385651] Tmp Energy: -3.33798999131 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8975655954331185, 4.731704803369904] Optimization terminated successfully. Current function value: -3.337990 Iterations: 61 Function evaluations: 139 Tmp Lattice Constants: [2.85572306 4.88385698] Tmp Energy: -3.33798999131 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8975655954331185, 4.968290043538399] Optimization terminated successfully. Current function value: -3.337990 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.85572304 4.88385696] Tmp Energy: -3.33798999131 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8975655954331185, 5.204875283706895] Optimization terminated successfully. Current function value: -3.337990 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.85572306 4.88385692] Tmp Energy: -3.33798999131 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8975655954331185, 5.441460523875389] Optimization terminated successfully. Current function value: -3.337990 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.85572309 4.88385682] Tmp Energy: -3.33798999131 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8975655954331185, 5.678045764043884] Optimization terminated successfully. Current function value: -3.337990 Iterations: 66 Function evaluations: 150 Tmp Lattice Constants: [2.85572304 4.88385681] Tmp Energy: -3.33798999131 -------- Lattice Constants: [2.85572302 4.88385681] Energy: -3.33798999131 Lattice Constants: 2.85572302356 4.88385680637 [ { "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" 2.8557230235595363 "source-unit" "angstrom" } "c" { "source-value" 4.883856806370034 "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" 3.337989991310022 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8557230235595363 "source-unit" "angstrom" } "c" { "source-value" 4.883856806370034 "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" } } ]