Element = Lattice = Model = Element: Mg 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: -1.482725 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.17530311] Tmp Energy: -1.48272541646 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.482725 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [3.17530318] Tmp Energy: -1.48272541646 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.482725 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.17530317] Tmp Energy: -1.48272541646 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.482725 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [3.17530313] Tmp Energy: -1.48272541646 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.482725 Iterations: 33 Function evaluations: 75 Tmp Lattice Constants: [3.1753032] Tmp Energy: -1.48272541646 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.175303128361704, 4.148198636346311] Optimization terminated successfully. Current function value: -1.493562 Iterations: 75 Function evaluations: 164 Tmp Lattice Constants: [3.12678345 5.39395426] Tmp Energy: -1.49356191133 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.175303128361704, 4.407461051117954] Optimization terminated successfully. Current function value: -1.493562 Iterations: 77 Function evaluations: 157 Tmp Lattice Constants: [3.12678341 5.39395425] Tmp Energy: -1.49356191133 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.175303128361704, 4.666723465889599] Optimization terminated successfully. Current function value: -1.493562 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [3.12678336 5.39395425] Tmp Energy: -1.49356191133 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.175303128361704, 4.925985880661243] Optimization terminated successfully. Current function value: -1.493562 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [3.12678338 5.39395423] Tmp Energy: -1.49356191133 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.175303128361704, 5.185248295432888] Optimization terminated successfully. Current function value: -1.493562 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [3.12678335 5.39395426] Tmp Energy: -1.49356191133 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.175303128361704, 5.444510710204532] Optimization terminated successfully. Current function value: -1.493562 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [3.12678336 5.39395414] Tmp Energy: -1.49356191133 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.175303128361704, 5.703773124976177] Optimization terminated successfully. Current function value: -1.493562 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [3.1267834 5.39395433] Tmp Energy: -1.49356191133 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.175303128361704, 5.96303553974782] Optimization terminated successfully. Current function value: -1.493562 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [3.12678338 5.39395428] Tmp Energy: -1.49356191133 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.175303128361704, 6.2222979545194645] Optimization terminated successfully. Current function value: -1.493562 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [3.12678341 5.39395424] Tmp Energy: -1.49356191133 -------- Lattice Constants: [3.12678336 5.39395425] Energy: -1.49356191133 Lattice Constants: 3.12678336307 5.39395424917 [ { "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" [ "Mg" "Mg" ] } "a" { "source-value" 3.126783363072267 "source-unit" "angstrom" } "c" { "source-value" 5.393954249169939 "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" 1.493561911334422 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mg" "Mg" ] } "a" { "source-value" 3.126783363072267 "source-unit" "angstrom" } "c" { "source-value" 5.393954249169939 "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" } } ]