*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Li6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 3 max.ocupied.N 2 total.electron 3.0000 valence.electron 1.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.30000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 3 local.type Polynomial local.part.vps 2 local.cutoff 2.00000 local.origin.ratio 1.00000 log.deri.RadF.calc ON log.deri.MinE -1.80000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.08000 pcc.ratio.origin 13.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -3.7761067101330 (Hartree) NormRD= 0.0010265455546 SCF= 2 Eeigen= -3.8601158229003 (Hartree) NormRD= 0.0009157425158 SCF= 3 Eeigen= -3.8574787603255 (Hartree) NormRD= 0.0008963805391 SCF= 4 Eeigen= -3.7328670114045 (Hartree) NormRD= 0.0002384218720 SCF= 5 Eeigen= -3.6449486898778 (Hartree) NormRD= 0.0000377634881 SCF= 6 Eeigen= -3.6092915741157 (Hartree) NormRD= 0.0000033091250 SCF= 7 Eeigen= -3.6004311304564 (Hartree) NormRD= 0.0000001295934 SCF= 8 Eeigen= -3.5989085904592 (Hartree) NormRD= 0.0000000061341 SCF= 9 Eeigen= -3.5986884494312 (Hartree) NormRD= 0.0000000005902 SCF= 10 Eeigen= -3.5986525410271 (Hartree) NormRD= 0.0000000000369 SCF= 11 Eeigen= -3.5986500516947 (Hartree) NormRD= 0.0000000000104 SCF= 12 Eeigen= -3.5986500144297 (Hartree) NormRD= 0.0000000000101 SCF= 13 Eeigen= -3.5986500123395 (Hartree) NormRD= 0.0000000000101 SCF= 14 Eeigen= -3.5986500102520 (Hartree) NormRD= 0.0000000000100 SCF= 15 Eeigen= -3.5986500081673 (Hartree) NormRD= 0.0000000000100 SCF= 16 Eeigen= -3.5986500060853 (Hartree) NormRD= 0.0000000000100 SCF= 17 Eeigen= -3.5986500040056 (Hartree) NormRD= 0.0000000000100 SCF= 18 Eeigen= -3.5986500019292 (Hartree) NormRD= 0.0000000000100 SCF= 19 Eeigen= -3.5986499998553 (Hartree) NormRD= 0.0000000000099 SCF= 20 Eeigen= -3.5986499977840 (Hartree) NormRD= 0.0000000000099 SCF= 21 Eeigen= -3.5986499957154 (Hartree) NormRD= 0.0000000000099 SCF= 22 Eeigen= -3.5986499936496 (Hartree) NormRD= 0.0000000000099 SCF= 23 Eeigen= -3.5986499915864 (Hartree) NormRD= 0.0000000000099 SCF= 24 Eeigen= -3.5986499895258 (Hartree) NormRD= 0.0000000000098 SCF= 25 Eeigen= -3.5986499874680 (Hartree) NormRD= 0.0000000000098 SCF= 26 Eeigen= -3.5986499854126 (Hartree) NormRD= 0.0000000000098 SCF= 27 Eeigen= -3.5986499833603 (Hartree) NormRD= 0.0000000000098 SCF= 28 Eeigen= -3.5986499813105 (Hartree) NormRD= 0.0000000000098 SCF= 29 Eeigen= -3.5986499792633 (Hartree) NormRD= 0.0000000000097 SCF= 30 Eeigen= -3.5986499772188 (Hartree) NormRD= 0.0000000000097 SCF= 31 Eeigen= -3.5986499751769 (Hartree) NormRD= 0.0000000000097 SCF= 32 Eeigen= -3.5986499731377 (Hartree) NormRD= 0.0000000000097 SCF= 33 Eeigen= -3.5986499711012 (Hartree) NormRD= 0.0000000000097 SCF= 34 Eeigen= -3.5986499690672 (Hartree) NormRD= 0.0000000000097 SCF= 35 Eeigen= -3.5986499670360 (Hartree) NormRD= 0.0000000000096 SCF= 36 Eeigen= -3.5986499650073 (Hartree) NormRD= 0.0000000000096 SCF= 37 Eeigen= -3.5986499629813 (Hartree) NormRD= 0.0000000000096 SCF= 38 Eeigen= -3.5986499609579 (Hartree) NormRD= 0.0000000000096 SCF= 39 Eeigen= -3.5986499589372 (Hartree) NormRD= 0.0000000000096 SCF= 40 Eeigen= -3.5986499569191 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1.8064086622899 n= 2 l= 0 -0.0297338084356 n= 2 l= 1 0.0580685437568 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3.5986499569191 Ekin = 7.3797341760368 EHart = 4.1795351964879 Exc = -1.6882169837866 Eec = -17.1207834930181 Etot = Ekin + EHart + Exc + Eec Etot = -7.2497311042800 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.02921192356561 l mu 0 1 0.51151845263618 l mu 0 2 1.32076827701102 l mu 0 3 2.32885700029772 l mu 0 4 3.61202978747439 l mu 1 0 0.05902681160200 l mu 1 1 0.53540585295362 l mu 1 2 1.31503715562826 l mu 1 3 2.40684954436379 l mu 1 4 3.81270688389134 l mu 2 0 0.32235332134743 l mu 2 1 1.01392815838999 l mu 2 2 2.02969246235759 l mu 2 3 3.34314250846753 l mu 2 4 4.93005893460158 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5