Element = Lattice = Model = Element: Xe Lattice: hcp Model: LJ_Shifted_Bernardes_1958LowCutoff_Xe__MO_648694198005_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: -0.154100 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [4.35947021] Tmp Energy: -0.1540998377634971 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.154100 Iterations: 40 Function evaluations: 85 Tmp Lattice Constants: [4.35947023] Tmp Energy: -0.15409983776349687 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.154100 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [4.3594702] Tmp Energy: -0.1540998377634968 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.154100 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [4.35947023] Tmp Energy: -0.15409983776349695 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.154100 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [4.35947024] Tmp Energy: -0.15409983776349673 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.359470212552701, 5.695188037128876] Optimization terminated successfully. Current function value: -0.154100 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [4.35869047 7.12153324] Tmp Energy: -0.15410003745065276 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.359470212552701, 6.05113728944943] Optimization terminated successfully. Current function value: -0.154100 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [4.35869047 7.12153322] Tmp Energy: -0.15410003745065257 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.359470212552701, 6.407086541769986] Optimization terminated successfully. Current function value: -0.154100 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [4.35869044 7.12153327] Tmp Energy: -0.15410003745065243 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.359470212552701, 6.7630357940905395] Optimization terminated successfully. Current function value: -0.154100 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [4.35869045 7.12153327] Tmp Energy: -0.15410003745065265 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.359470212552701, 7.118985046411095] Optimization terminated successfully. Current function value: -0.154100 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [4.35869047 7.12153325] Tmp Energy: -0.15410003745065248 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.359470212552701, 7.47493429873165] Optimization terminated successfully. Current function value: -0.154100 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [4.35869045 7.12153322] Tmp Energy: -0.15410003745065254 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.359470212552701, 7.830883551052205] Optimization terminated successfully. Current function value: -0.154100 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [4.35869044 7.12153328] Tmp Energy: -0.15410003745065254 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.359470212552701, 8.18683280337276] Optimization terminated successfully. Current function value: -0.154100 Iterations: 75 Function evaluations: 163 Tmp Lattice Constants: [4.35869046 7.1215332 ] Tmp Energy: -0.15410003745065257 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.359470212552701, 8.542782055693314] Optimization terminated successfully. Current function value: -0.154100 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [4.35869045 7.12153314] Tmp Energy: -0.15410003745065234 -------- Lattice Constants: [4.35869047 7.12153324] Energy: -0.15410003745065276 Lattice Constants: 4.3586904660469195 7.121533236419927 [ { "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" [ "Xe" "Xe" ] } "a" { "source-value" 4.3586904660469195 "source-unit" "angstrom" } "c" { "source-value" 7.121533236419927 "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" 0.15410003745065276 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Xe" "Xe" ] } "a" { "source-value" 4.3586904660469195 "source-unit" "angstrom" } "c" { "source-value" 7.121533236419927 "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" } } ]