Element = Lattice = Model = Element: Pa Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_002 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: -9.027221 Iterations: 40 Function evaluations: 86 Tmp Lattice Constants: [3.94990298] Tmp Energy: -9.02722055077 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -9.027221 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.94990299] Tmp Energy: -9.02722055077 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -9.027221 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.94990297] Tmp Energy: -9.02722055077 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -9.027221 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.94990299] Tmp Energy: -9.02722055077 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -9.027221 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.94990297] Tmp Energy: -9.02722055077 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.9499029680155218, 5.160131629409522] Optimization terminated successfully. Current function value: -9.171695 Iterations: 83 Function evaluations: 169 Tmp Lattice Constants: [3.87117639 6.6583166 ] Tmp Energy: -9.17169518866 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.9499029680155218, 5.482639856247617] Optimization terminated successfully. Current function value: -9.171695 Iterations: 79 Function evaluations: 165 Tmp Lattice Constants: [3.87117641 6.65831661] Tmp Energy: -9.17169518866 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.9499029680155218, 5.805148083085712] Optimization terminated successfully. Current function value: -9.171695 Iterations: 76 Function evaluations: 154 Tmp Lattice Constants: [3.87117643 6.6583165 ] Tmp Energy: -9.17169518866 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.9499029680155218, 6.127656309923807] Optimization terminated successfully. Current function value: -9.171695 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [3.87117642 6.65831646] Tmp Energy: -9.17169518866 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.9499029680155218, 6.450164536761902] Optimization terminated successfully. Current function value: -9.171695 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [3.87117638 6.65831662] Tmp Energy: -9.17169518866 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.9499029680155218, 6.772672763599997] Optimization terminated successfully. Current function value: -9.171695 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [3.8711764 6.65831649] Tmp Energy: -9.17169518866 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.9499029680155218, 7.0951809904380925] Optimization terminated successfully. Current function value: -9.171695 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [3.8711764 6.65831647] Tmp Energy: -9.17169518866 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.9499029680155218, 7.417689217276187] Optimization terminated successfully. Current function value: -9.171695 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [3.87117642 6.65831654] Tmp Energy: -9.17169518866 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.9499029680155218, 7.740197444114282] Optimization terminated successfully. Current function value: -9.171695 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [3.87117639 6.65831659] Tmp Energy: -9.17169518866 -------- Lattice Constants: [3.8711764 6.65831649] Energy: -9.17169518866 Lattice Constants: 3.87117639966 6.65831649211 [ { "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" [ "Pa" "Pa" ] } "a" { "source-value" 3.8711763996593755 "source-unit" "angstrom" } "c" { "source-value" 6.658316492105797 "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" 9.17169518866172 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pa" "Pa" ] } "a" { "source-value" 3.8711763996593755 "source-unit" "angstrom" } "c" { "source-value" 6.658316492105797 "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" } } ]