Element = Lattice = Model = Element: Pm Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -26.990881 Iterations: 40 Function evaluations: 84 Tmp Lattice Constants: [3.87083051] Tmp Energy: -26.990880876750268 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -26.990881 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [3.87083052] Tmp Energy: -26.990880876750236 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -26.990881 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.87083051] Tmp Energy: -26.990880876750296 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -26.990881 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.87083052] Tmp Energy: -26.99088087675022 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -26.990881 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [3.8708305] Tmp Energy: -26.99088087675022 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.8708305067848414, 5.056831798624897] Optimization terminated successfully. Current function value: -26.990881 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [3.87080478 6.3211238 ] Tmp Energy: -26.990880923246504 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.8708305067848414, 5.372883786038952] Optimization terminated successfully. Current function value: -26.990881 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [3.87080476 6.32112384] Tmp Energy: -26.99088092324655 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.8708305067848414, 5.688935773453008] Optimization terminated successfully. Current function value: -26.990881 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.87080475 6.32112387] Tmp Energy: -26.990880923246525 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.8708305067848414, 6.004987760867064] Optimization terminated successfully. Current function value: -26.990881 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [3.87080476 6.32112386] Tmp Energy: -26.99088092324656 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.8708305067848414, 6.3210397482811205] Optimization terminated successfully. Current function value: -26.990881 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [3.8708048 6.32112376] Tmp Energy: -26.990880923246504 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.8708305067848414, 6.637091735695177] Optimization terminated successfully. Current function value: -26.990881 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [3.8708048 6.32112383] Tmp Energy: -26.990880923246483 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.8708305067848414, 6.953143723109233] Optimization terminated successfully. Current function value: -26.990881 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [3.8708048 6.3211238] Tmp Energy: -26.990880923246504 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.8708305067848414, 7.269195710523288] Optimization terminated successfully. Current function value: -26.990881 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.8708048 6.32112374] Tmp Energy: -26.99088092324653 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.8708305067848414, 7.585247697937344] Optimization terminated successfully. Current function value: -26.990881 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [3.87080478 6.32112383] Tmp Energy: -26.9908809232466 -------- Lattice Constants: [3.87080478 6.32112383] Energy: -26.9908809232466 Lattice Constants: 3.8708047751851127 6.3211238341121 [ { "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" [ "Pm" "Pm" ] } "a" { "source-value" 3.8708047751851127 "source-unit" "angstrom" } "c" { "source-value" 6.3211238341121 "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" 26.9908809232466 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pm" "Pm" ] } "a" { "source-value" 3.8708047751851127 "source-unit" "angstrom" } "c" { "source-value" 6.3211238341121 "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" } } ]