Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_PurjaPun_Mishin_NiAl__MO_751354403791_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: -3.273550 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.90088307] Tmp Energy: -3.27354962757 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.273550 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.90088304] Tmp Energy: -3.27354962757 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.273550 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.90088302] Tmp Energy: -3.27354962757 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.273550 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.90088301] Tmp Energy: -3.27354962757 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.273550 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.90088304] Tmp Energy: -3.27354962757 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.90088306963444, 3.789697772844235] Optimization terminated successfully. Current function value: -3.295231 Iterations: 74 Function evaluations: 163 Tmp Lattice Constants: [2.81375966 5.08880426] Tmp Energy: -3.29523132091 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.90088306963444, 4.026553883647] Optimization terminated successfully. Current function value: -3.295231 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.81375961 5.08880407] Tmp Energy: -3.29523132091 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.90088306963444, 4.2634099944497645] Optimization terminated successfully. Current function value: -3.295231 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.81375962 5.08880421] Tmp Energy: -3.29523132091 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.90088306963444, 4.500266105252529] Optimization terminated successfully. Current function value: -3.295231 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.81375956 5.08880428] Tmp Energy: -3.29523132091 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.90088306963444, 4.737122216055294] Optimization terminated successfully. Current function value: -3.295231 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.81375959 5.08880411] Tmp Energy: -3.29523132091 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.90088306963444, 4.973978326858059] Optimization terminated successfully. Current function value: -3.295231 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.81375962 5.08880432] Tmp Energy: -3.29523132091 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.90088306963444, 5.210834437660823] Optimization terminated successfully. Current function value: -3.295231 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.81375963 5.08880421] Tmp Energy: -3.29523132091 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.90088306963444, 5.447690548463588] Optimization terminated successfully. Current function value: -3.295231 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [2.81375963 5.0888042 ] Tmp Energy: -3.29523132091 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.90088306963444, 5.684546659266353] Optimization terminated successfully. Current function value: -3.295231 Iterations: 79 Function evaluations: 166 Tmp Lattice Constants: [2.81375966 5.08880412] Tmp Energy: -3.29523132091 -------- Lattice Constants: [2.81375963 5.0888042 ] Energy: -3.29523132091 Lattice Constants: 2.81375963224 5.08880420436 [ { "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" 2.8137596322425384 "source-unit" "angstrom" } "c" { "source-value" 5.088804204355688 "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" 3.2952313209093402 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8137596322425384 "source-unit" "angstrom" } "c" { "source-value" 5.088804204355688 "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" } } ]