*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Au7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 79 max.ocupied.N 6 total.electron 79.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.197 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.70000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -4.50000 log.deri.MaxE 2.30000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2916.2827461455281 n= 2 l= 0 -515.9078024622600 n= 2 l= 1 -452.5540687167952 n= 3 l= 0 -121.7898919989017 n= 3 l= 1 -103.1065886801332 n= 3 l= 2 -80.9851682544973 n= 4 l= 0 -26.3257476363351 n= 4 l= 1 -20.0951374187440 n= 4 l= 2 -11.9903891546371 n= 4 l= 3 -2.9561778838766 n= 5 l= 0 -3.8914959318278 n= 5 l= 1 -2.2066415057273 n= 5 l= 2 -0.2554574179066 n= 6 l= 0 -0.2064838923637 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11610.0731088151497 Ekin = 20917.0455181311154 EHart = 7398.4558096977307 Exc = -352.0890857331803 Eec = -46856.6042514539877 Etot = Ekin + EHart + Exc + Eec Etot = -18893.1920093583212 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.89023187307855 l mu 0 1 -0.30313384293957 l mu 0 2 0.18414287528188 l mu 0 3 0.78895677288620 l mu 0 4 1.64447363888300 l mu 1 0 -2.20321454831423 l mu 1 1 0.00076433319122 l mu 1 2 0.43063728928396 l mu 1 3 1.14285591298938 l mu 1 4 2.11484313831071 l mu 2 0 -0.25368036584788 l mu 2 1 0.25175899121386 l mu 2 2 0.79964853213961 l mu 2 3 1.61221927930999 l mu 2 4 2.67450715363313 l mu 3 0 0.38322830434087 l mu 3 1 0.86551730984100 l mu 3 2 1.50424810400053 l mu 3 3 2.33731356201177 l mu 3 4 3.38465010489905 l mu 4 0 0.60822463222157 l mu 4 1 1.26810940479441 l mu 4 2 2.10853716999124 l mu 4 3 3.12877789863545 l mu 4 4 4.34209057349831 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5