Element = Lattice = Model = Element: Na Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Na__MO_587469264453_001 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: -1.120096 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [ 3.83812436] Tmp Energy: -1.12009608553 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.120096 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [ 3.83812425] Tmp Energy: -1.12009608553 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.120096 Iterations: 37 Function evaluations: 83 Tmp Lattice Constants: [ 3.83812422] Tmp Energy: -1.12009608553 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.120096 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [ 3.83812426] Tmp Energy: -1.12009608553 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.120096 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 3.83812427] Tmp Energy: -1.12009608553 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.8381242722272897, 5.0141045527188783] Optimization terminated successfully. Current function value: -1.121030 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [ 3.80096787 6.38785191] Tmp Energy: -1.12102988721 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.8381242722272897, 5.3274860872638081] Optimization terminated successfully. Current function value: -1.121030 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [ 3.80096788 6.38785194] Tmp Energy: -1.12102988721 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.8381242722272897, 5.6408676218087379] Optimization terminated successfully. Current function value: -1.121030 Iterations: 68 Function evaluations: 152 Tmp Lattice Constants: [ 3.80096793 6.38785168] Tmp Energy: -1.12102988721 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.8381242722272897, 5.9542491563536677] Optimization terminated successfully. Current function value: -1.121030 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [ 3.80096768 6.38785187] Tmp Energy: -1.12102988721 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.8381242722272897, 6.2676306908985975] Optimization terminated successfully. Current function value: -1.121030 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [ 3.8009678 6.38785196] Tmp Energy: -1.12102988721 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.8381242722272897, 6.5810122254435273] Optimization terminated successfully. Current function value: -1.121030 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [ 3.80096787 6.38785194] Tmp Energy: -1.12102988721 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.8381242722272897, 6.8943937599884579] Optimization terminated successfully. Current function value: -1.121030 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [ 3.80096786 6.3878521 ] Tmp Energy: -1.12102988721 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.8381242722272897, 7.2077752945333868] Optimization terminated successfully. Current function value: -1.121030 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [ 3.80096789 6.38785197] Tmp Energy: -1.12102988721 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.8381242722272897, 7.5211568290783166] Optimization terminated successfully. Current function value: -1.121030 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [ 3.80096785 6.38785187] Tmp Energy: -1.12102988721 -------- Lattice Constants: [ 3.80096785 6.38785187] Energy: -1.12102988721 Lattice Constants: 3.80096784561 6.38785186825 [ { "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" [ "Na" "Na" ] } "a" { "source-value" 3.8009678456087954 "source-unit" "angstrom" } "c" { "source-value" 6.3878518682534295 "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" 1.1210298872128488 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Na" "Na" ] } "a" { "source-value" 3.8009678456087954 "source-unit" "angstrom" } "c" { "source-value" 6.3878518682534295 "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" } } ]