Element = Lattice = Model = Element: Pd 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: -10.582211 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.74518807] Tmp Energy: -10.5822106198 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -10.582211 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.74518807] Tmp Energy: -10.5822106198 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -10.582211 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.74518807] Tmp Energy: -10.5822106198 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -10.582211 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [2.74518806] Tmp Energy: -10.5822106198 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -10.582211 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.74518807] Tmp Energy: -10.5822106198 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7451880680862804, 3.5862986745536602] Optimization terminated successfully. Current function value: -10.751572 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [2.69047299 4.62753926] Tmp Energy: -10.7515719052 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7451880680862804, 3.810442341713264] Optimization terminated successfully. Current function value: -10.751572 Iterations: 79 Function evaluations: 161 Tmp Lattice Constants: [2.69047299 4.62753921] Tmp Energy: -10.7515719052 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7451880680862804, 4.034586008872868] Optimization terminated successfully. Current function value: -10.751572 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.69047296 4.62753927] Tmp Energy: -10.7515719052 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7451880680862804, 4.2587296760324715] Optimization terminated successfully. Current function value: -10.751572 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.69047297 4.62753926] Tmp Energy: -10.7515719052 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7451880680862804, 4.482873343192075] Optimization terminated successfully. Current function value: -10.751572 Iterations: 67 Function evaluations: 140 Tmp Lattice Constants: [2.69047297 4.62753926] Tmp Energy: -10.7515719052 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7451880680862804, 4.707017010351679] Optimization terminated successfully. Current function value: -10.751572 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.690473 4.62753924] Tmp Energy: -10.7515719052 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7451880680862804, 4.931160677511283] Optimization terminated successfully. Current function value: -10.751572 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [2.69047297 4.62753923] Tmp Energy: -10.7515719052 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7451880680862804, 5.155304344670887] Optimization terminated successfully. Current function value: -10.751572 Iterations: 78 Function evaluations: 165 Tmp Lattice Constants: [2.69047298 4.62753933] Tmp Energy: -10.7515719052 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7451880680862804, 5.37944801183049] Optimization terminated successfully. Current function value: -10.751572 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.69047298 4.62753928] Tmp Energy: -10.7515719052 -------- Lattice Constants: [2.69047299 4.62753921] Energy: -10.7515719052 Lattice Constants: 2.6904729865 4.62753920735 [ { "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" [ "Pd" "Pd" ] } "a" { "source-value" 2.6904729865001853 "source-unit" "angstrom" } "c" { "source-value" 4.6275392073530295 "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" 10.751571905209854 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pd" "Pd" ] } "a" { "source-value" 2.6904729865001853 "source-unit" "angstrom" } "c" { "source-value" 4.6275392073530295 "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" } } ]