*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Xe10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 54 max.ocupied.N 5 total.electron 54.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 grid.num 11000 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5042.1140295255591 (Hartree) NormRD=38886.3567006758967 SCF= 2 Eeigen=-5039.6024454227227 (Hartree) NormRD=38845.8190767299238 SCF= 3 Eeigen=-5203.7898021092869 (Hartree) NormRD=13028.9296143057800 SCF= 4 Eeigen=-5039.5273631835335 (Hartree) NormRD=4454.0533650793614 SCF= 5 Eeigen=-4631.2012596061049 (Hartree) NormRD=1374.3847293592428 SCF= 6 Eeigen=-4632.9872176468925 (Hartree) NormRD=498.6811570609286 SCF= 7 Eeigen=-4596.8626161272014 (Hartree) NormRD=174.1649465848606 SCF= 8 Eeigen=-4580.0619679454248 (Hartree) NormRD= 60.8932046523126 SCF= 9 Eeigen=-4571.8580617403986 (Hartree) NormRD= 21.3156330421246 SCF= 10 Eeigen=-4567.7057250645785 (Hartree) NormRD= 7.4705405195630 SCF= 11 Eeigen=-4565.5146848221093 (Hartree) NormRD= 2.6212739834772 SCF= 12 Eeigen=-4564.3139434355589 (Hartree) NormRD= 0.9208910996309 SCF= 13 Eeigen=-4563.6375637544661 (Hartree) NormRD= 0.3239826626736 SCF= 14 Eeigen=-4563.2513367793463 (Hartree) NormRD= 0.1140885253833 SCF= 15 Eeigen=-4563.0281609039394 (Hartree) NormRD= 0.0402177942336 SCF= 16 Eeigen=-4562.8986190328642 (Hartree) NormRD= 0.0141919464508 SCF= 17 Eeigen=-4562.8231763437061 (Hartree) NormRD= 0.0050128479181 SCF= 18 Eeigen=-4562.7791133236196 (Hartree) NormRD= 0.0017722162565 SCF= 19 Eeigen=-4562.7533129962276 (Hartree) NormRD= 0.0006270596315 SCF= 20 Eeigen=-4562.7381729570006 (Hartree) NormRD= 0.0002220400700 SCF= 21 Eeigen=-4562.7292711818600 (Hartree) NormRD= 0.0000786782733 SCF= 22 Eeigen=-4562.7240287466611 (Hartree) NormRD= 0.0000278965500 SCF= 23 Eeigen=-4562.7209371430454 (Hartree) NormRD= 0.0000098967043 SCF= 24 Eeigen=-4562.7191119001573 (Hartree) NormRD= 0.0000035127605 SCF= 25 Eeigen=-4562.7180333424349 (Hartree) NormRD= 0.0000012473812 SCF= 26 Eeigen=-4562.7173955768876 (Hartree) NormRD= 0.0000004431175 SCF= 27 Eeigen=-4562.7170182722020 (Hartree) NormRD= 0.0000001575504 SCF= 28 Eeigen=-4562.7168862146700 (Hartree) NormRD= 0.0000000560072 SCF= 29 Eeigen=-4562.7167700598002 (Hartree) NormRD= 0.0000000198899 SCF= 30 Eeigen=-4562.7166044586820 (Hartree) NormRD= 0.0000000070701 SCF= 31 Eeigen=-4562.7165436776004 (Hartree) NormRD= 0.0000000025145 SCF= 32 Eeigen=-4562.7165132396558 (Hartree) NormRD= 0.0000000008945 SCF= 33 Eeigen=-4562.7164959774827 (Hartree) NormRD= 0.0000000003182 SCF= 34 Eeigen=-4562.7164869143498 (Hartree) NormRD= 0.0000000001300 SCF= 35 Eeigen=-4562.7164850852150 (Hartree) NormRD= 0.0000000001018 SCF= 36 Eeigen=-4562.7164848751499 (Hartree) NormRD= 0.0000000000988 SCF= 37 Eeigen=-4562.7164848540879 (Hartree) NormRD= 0.0000000000985 SCF= 38 Eeigen=-4562.7164848401253 (Hartree) NormRD= 0.0000000000983 SCF= 39 Eeigen=-4562.7164848261818 (Hartree) NormRD= 0.0000000000981 SCF= 40 Eeigen=-4562.7164848122547 (Hartree) NormRD= 0.0000000000979 SCF= 41 Eeigen=-4562.7164847983458 (Hartree) NormRD= 0.0000000000977 SCF= 42 Eeigen=-4562.7164847844497 (Hartree) NormRD= 0.0000000000975 SCF= 43 Eeigen=-4562.7164847705444 (Hartree) NormRD= 0.0000000000973 SCF= 44 Eeigen=-4562.7164847566837 (Hartree) NormRD= 0.0000000000971 SCF= 45 Eeigen=-4562.7164847428257 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1259.4175180254069 n= 2 l= 0 -196.1542555216056 n= 2 l= 1 -176.3552268942583 n= 3 l= 0 -40.0944445485877 n= 3 l= 1 -33.7339511733058 n= 3 l= 2 -23.9994917039533 n= 4 l= 0 -7.2171269410939 n= 4 l= 1 -5.2007954286684 n= 4 l= 2 -2.1892060451026 n= 5 l= 0 -0.7299665837835 n= 5 l= 1 -0.3105071723195 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4562.7164847428257 Ekin = 7834.7890237710508 EHart = 2938.2050996268094 Exc = -180.9850754534584 Eec = -18033.8518207242450 Etot = Ekin + EHart + Exc + Eec Etot = -7441.8427727798435 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.72895683791841 l mu 0 1 -0.00068772872030 l mu 0 2 0.22961416049243 l mu 0 3 0.59917824487392 l mu 0 4 1.09662355397641 l mu 1 0 -0.30900414819577 l mu 1 1 0.07054466128896 l mu 1 2 0.32547841572786 l mu 1 3 0.72034252018049 l mu 1 4 1.23894788519337 l mu 2 0 -2.18194369406175 l mu 2 1 0.07203636397109 l mu 2 2 0.23913434824674 l mu 2 3 0.54098544566230 l mu 2 4 0.96995270826259 l mu 3 0 0.19795970288520 l mu 3 1 0.41331307147609 l mu 3 2 0.64683736897131 l mu 3 3 0.96182315067333 l mu 3 4 1.41790814116353 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5