*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ta9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 73 max.ocupied.N 6 total.electron 73.0000 valence.electron 27.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.30000 local.origin.ratio 3.40000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.20000 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 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 5500 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2458.6787602419681 n= 2 l= 0 -422.9270688000663 n= 2 l= 1 -372.5303750164627 n= 3 l= 0 -96.8600696392919 n= 3 l= 1 -81.8670895212542 n= 3 l= 2 -63.4735784661946 n= 4 l= 0 -19.6880380058802 n= 4 l= 1 -14.7501214461852 n= 4 l= 2 -8.1766164928274 n= 4 l= 3 -0.8818159040815 n= 5 l= 0 -2.6598874617381 n= 5 l= 1 -1.4579564487495 n= 5 l= 2 -0.1370065280150 n= 6 l= 0 -0.2007927343246 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9554.9208801938548 Ekin = 17126.7132556795623 EHart = 6118.0722657377610 Exc = -306.7129958367814 Eec = -38510.6616855868633 Etot = Ekin + EHart + Exc + Eec Etot = -15572.5891600063223 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.65827753881775 l mu 0 1 -0.20540186433029 l mu 0 2 0.10476324109493 l mu 0 3 0.48926701354260 l mu 0 4 1.04114269505765 l mu 1 0 -1.45610912767596 l mu 1 1 -0.04466530508618 l mu 1 2 0.21826015898099 l mu 1 3 0.63743787056482 l mu 1 4 1.21490222816295 l mu 2 0 -0.13582810756679 l mu 2 1 0.13545408415792 l mu 2 2 0.46001728584626 l mu 2 3 0.94174847259950 l mu 2 4 1.57201831223073 l mu 3 0 -0.85785844572017 l mu 3 1 0.20902443269277 l mu 3 2 0.50763693178782 l mu 3 3 0.93956781181442 l mu 3 4 1.51775218589929 l mu 4 0 0.34685433710286 l mu 4 1 0.73440735096301 l mu 4 2 1.24159270625120 l mu 4 3 1.86710087342772 l mu 4 4 2.61389238596474 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5