Element = Lattice = Model = Element: Ru 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: -15.142082 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.88342841] Tmp Energy: -15.1420824479 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -15.142082 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.88342839] Tmp Energy: -15.1420824479 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -15.142082 Iterations: 34 Function evaluations: 70 Tmp Lattice Constants: [2.88342838] Tmp Energy: -15.1420824479 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -15.142082 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.88342839] Tmp Energy: -15.1420824479 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -15.142082 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.88342841] Tmp Energy: -15.1420824479 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.883428407274186, 3.7668950974228026] Optimization terminated successfully. Current function value: -15.384421 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [2.825958 4.86056978] Tmp Energy: -15.384421391 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.883428407274186, 4.002326041011727] Optimization terminated successfully. Current function value: -15.384421 Iterations: 77 Function evaluations: 158 Tmp Lattice Constants: [2.82595802 4.86056979] Tmp Energy: -15.384421391 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.883428407274186, 4.237756984600653] Optimization terminated successfully. Current function value: -15.384421 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [2.825958 4.86056979] Tmp Energy: -15.384421391 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.883428407274186, 4.473187928189578] Optimization terminated successfully. Current function value: -15.384421 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.825958 4.86056972] Tmp Energy: -15.384421391 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.883428407274186, 4.708618871778503] Optimization terminated successfully. Current function value: -15.384421 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.825958 4.86056976] Tmp Energy: -15.384421391 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.883428407274186, 4.944049815367428] Optimization terminated successfully. Current function value: -15.384421 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.82595802 4.86056974] Tmp Energy: -15.384421391 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.883428407274186, 5.179480758956354] Optimization terminated successfully. Current function value: -15.384421 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [2.82595801 4.86056975] Tmp Energy: -15.384421391 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.883428407274186, 5.414911702545278] Optimization terminated successfully. Current function value: -15.384421 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.82595798 4.86056978] Tmp Energy: -15.384421391 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.883428407274186, 5.650342646134203] Optimization terminated successfully. Current function value: -15.384421 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.82595801 4.86056978] Tmp Energy: -15.384421391 -------- Lattice Constants: [2.82595801 4.86056975] Energy: -15.384421391 Lattice Constants: 2.82595800761 4.86056974659 [ { "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" [ "Ru" "Ru" ] } "a" { "source-value" 2.8259580076111064 "source-unit" "angstrom" } "c" { "source-value" 4.860569746589967 "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" 15.38442139096975 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ru" "Ru" ] } "a" { "source-value" 2.8259580076111064 "source-unit" "angstrom" } "c" { "source-value" 4.860569746589967 "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" } } ]