Element = Lattice = Model = Element: Ne Lattice: hcp Model: Pair_Lennard_Jones_Shifted_Bernardes_MedCutoff_Ne__MO_160637895352_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: -0.023914 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.03728511] Tmp Energy: -0.0239144186461 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.023914 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.03728511] Tmp Energy: -0.0239144186461 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.023914 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.03728512] Tmp Energy: -0.0239144186461 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.023914 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [3.03728511] Tmp Energy: -0.0239144186461 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.023914 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.03728509] Tmp Energy: -0.0239144186461 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.037285114824772, 3.9678926584913636] Optimization terminated successfully. Current function value: -0.024297 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [2.97649936 5.11949667] Tmp Energy: -0.0242967763314 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.037285114824772, 4.215885949647073] Optimization terminated successfully. Current function value: -0.024297 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.97649936 5.11949674] Tmp Energy: -0.0242967763314 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.037285114824772, 4.463879240802783] Optimization terminated successfully. Current function value: -0.024297 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.97649933 5.11949674] Tmp Energy: -0.0242967763314 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.037285114824772, 4.711872531958494] Optimization terminated successfully. Current function value: -0.024297 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [2.97649938 5.11949664] Tmp Energy: -0.0242967763314 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.037285114824772, 4.959865823114204] Optimization terminated successfully. Current function value: -0.024297 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.97649936 5.11949673] Tmp Energy: -0.0242967763314 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.037285114824772, 5.207859114269914] Optimization terminated successfully. Current function value: -0.024297 Iterations: 62 Function evaluations: 137 Tmp Lattice Constants: [2.97649936 5.11949677] Tmp Energy: -0.0242967763314 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.037285114824772, 5.455852405425625] Optimization terminated successfully. Current function value: -0.024297 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.97649937 5.11949669] Tmp Energy: -0.0242967763314 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.037285114824772, 5.703845696581334] Optimization terminated successfully. Current function value: -0.024297 Iterations: 82 Function evaluations: 173 Tmp Lattice Constants: [2.97649936 5.11949668] Tmp Energy: -0.0242967763314 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.037285114824772, 5.951838987737045] Optimization terminated successfully. Current function value: -0.024297 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.97649937 5.11949672] Tmp Energy: -0.0242967763314 -------- Lattice Constants: [2.97649936 5.11949668] Energy: -0.0242967763314 Lattice Constants: 2.97649935549 5.1194966805 [ { "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" [ "Ne" "Ne" ] } "a" { "source-value" 2.9764993554914905 "source-unit" "angstrom" } "c" { "source-value" 5.1194966805010225 "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" 0.024296776331438615 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ne" "Ne" ] } "a" { "source-value" 2.9764993554914905 "source-unit" "angstrom" } "c" { "source-value" 5.1194966805010225 "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" } } ]