Element = Lattice = Model = Element: Mg Lattice: hcp Model: EAM_Dynamo_Sun_Mendelev_Mg__MO_848345414202_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: 36 Function evaluations: 78 Tmp Lattice Constants: [3.17530526] Tmp Energy: -1.48272541745 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.482725 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [3.17530526] Tmp Energy: -1.48272541745 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.482725 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.17530521] Tmp Energy: -1.48272541745 -------- 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: 72 Tmp Lattice Constants: [3.17530526] Tmp Energy: -1.48272541745 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.482725 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [3.17530526] Tmp Energy: -1.48272541745 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.1753052607178702, 4.148201422044741] Optimization terminated successfully. Current function value: -1.493562 Iterations: 74 Function evaluations: 163 Tmp Lattice Constants: [3.1267814 5.39395328] Tmp Energy: -1.4935619102 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.1753052607178702, 4.407464010922537] Optimization terminated successfully. Current function value: -1.493562 Iterations: 75 Function evaluations: 162 Tmp Lattice Constants: [3.12678139 5.39395328] Tmp Energy: -1.4935619102 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.1753052607178702, 4.666726599800333] Optimization terminated successfully. Current function value: -1.493562 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [3.12678141 5.39395334] Tmp Energy: -1.4935619102 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.1753052607178702, 4.925989188678129] Optimization terminated successfully. Current function value: -1.493562 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [3.12678134 5.3939532 ] Tmp Energy: -1.4935619102 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.1753052607178702, 5.1852517775559255] Optimization terminated successfully. Current function value: -1.493562 Iterations: 65 Function evaluations: 143 Tmp Lattice Constants: [3.12678141 5.39395338] Tmp Energy: -1.4935619102 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.1753052607178702, 5.444514366433722] Optimization terminated successfully. Current function value: -1.493562 Iterations: 72 Function evaluations: 160 Tmp Lattice Constants: [3.12678142 5.39395333] Tmp Energy: -1.4935619102 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.1753052607178702, 5.703776955311518] Optimization terminated successfully. Current function value: -1.493562 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [3.12678134 5.3939532 ] Tmp Energy: -1.4935619102 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.1753052607178702, 5.963039544189314] Optimization terminated successfully. Current function value: -1.493562 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.12678138 5.39395321] Tmp Energy: -1.4935619102 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.1753052607178702, 6.22230213306711] Optimization terminated successfully. Current function value: -1.493562 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.12678137 5.39395323] Tmp Energy: -1.4935619102 -------- Lattice Constants: [3.12678139 5.39395328] Energy: -1.4935619102 Lattice Constants: 3.12678139281 5.39395328445 [ { "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" 3.1267813928075094 "source-unit" "angstrom" } "c" { "source-value" 5.393953284450457 "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" 1.4935619102047013 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mg" "Mg" ] } "a" { "source-value" 3.1267813928075094 "source-unit" "angstrom" } "c" { "source-value" 5.393953284450457 "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" } } ]