*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name N4.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 7 max.ocupied.N 2 total.electron 7.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.872 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 0.95000 local.origin.ratio 3.80000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.14000 pcc.ratio.origin 7.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.50000 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=-30.0370247301909 (Hartree) NormRD= 0.0033262979671 SCF= 2 Eeigen=-30.1692340598464 (Hartree) NormRD= 0.0020045233592 SCF= 3 Eeigen=-30.1678991148768 (Hartree) NormRD= 0.0019865874560 SCF= 4 Eeigen=-30.0195009722996 (Hartree) NormRD= 0.0005280277702 SCF= 5 Eeigen=-29.9135084534931 (Hartree) NormRD= 0.0001075244549 SCF= 6 Eeigen=-29.8645698327216 (Hartree) NormRD= 0.0000302694704 SCF= 7 Eeigen=-29.8469887355423 (Hartree) NormRD= 0.0000039801327 SCF= 8 Eeigen=-29.8438635164928 (Hartree) NormRD= 0.0000001719464 SCF= 9 Eeigen=-29.8421707952944 (Hartree) NormRD= 0.0000000108239 SCF= 10 Eeigen=-29.8422839269875 (Hartree) NormRD= 0.0000000006868 SCF= 11 Eeigen=-29.8420596209112 (Hartree) NormRD= 0.0000000001298 SCF= 12 Eeigen=-29.8420935732790 (Hartree) NormRD= 0.0000000000039 SCF= 13 Eeigen=-29.8420931120815 (Hartree) NormRD= 0.0000000000033 SCF= 14 Eeigen=-29.8420931060467 (Hartree) NormRD= 0.0000000000033 SCF= 15 Eeigen=-29.8420931000204 (Hartree) NormRD= 0.0000000000033 SCF= 16 Eeigen=-29.8420930939998 (Hartree) NormRD= 0.0000000000033 SCF= 17 Eeigen=-29.8420930879852 (Hartree) NormRD= 0.0000000000033 SCF= 18 Eeigen=-29.8420930819758 (Hartree) NormRD= 0.0000000000033 SCF= 19 Eeigen=-29.8420930759724 (Hartree) NormRD= 0.0000000000033 SCF= 20 Eeigen=-29.8420930699747 (Hartree) NormRD= 0.0000000000033 SCF= 21 Eeigen=-29.8420930639826 (Hartree) NormRD= 0.0000000000033 SCF= 22 Eeigen=-29.8420930579962 (Hartree) NormRD= 0.0000000000033 SCF= 23 Eeigen=-29.8420930520155 (Hartree) NormRD= 0.0000000000033 SCF= 24 Eeigen=-29.8420930460404 (Hartree) NormRD= 0.0000000000033 SCF= 25 Eeigen=-29.8420930400710 (Hartree) NormRD= 0.0000000000033 SCF= 26 Eeigen=-29.8420930341073 (Hartree) NormRD= 0.0000000000033 SCF= 27 Eeigen=-29.8420930281492 (Hartree) NormRD= 0.0000000000032 SCF= 28 Eeigen=-29.8420930221968 (Hartree) NormRD= 0.0000000000032 SCF= 29 Eeigen=-29.8420930162500 (Hartree) NormRD= 0.0000000000032 SCF= 30 Eeigen=-29.8420930103089 (Hartree) NormRD= 0.0000000000032 SCF= 31 Eeigen=-29.8420930043732 (Hartree) NormRD= 0.0000000000032 SCF= 32 Eeigen=-29.8420929984434 (Hartree) NormRD= 0.0000000000032 SCF= 33 Eeigen=-29.8420929925192 (Hartree) NormRD= 0.0000000000032 SCF= 34 Eeigen=-29.8420929866005 (Hartree) NormRD= 0.0000000000032 SCF= 35 Eeigen=-29.8420929806875 (Hartree) NormRD= 0.0000000000032 SCF= 36 Eeigen=-29.8420929747801 (Hartree) NormRD= 0.0000000000032 SCF= 37 Eeigen=-29.8420929688784 (Hartree) NormRD= 0.0000000000032 SCF= 38 Eeigen=-29.8420929629820 (Hartree) NormRD= 0.0000000000032 SCF= 39 Eeigen=-29.8420929570914 (Hartree) NormRD= 0.0000000000032 SCF= 40 Eeigen=-29.8420929512065 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -13.9624492866374 n= 2 l= 0 -0.6341659967982 n= 2 l= 1 -0.2162874614451 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -29.8420929512065 Ekin = 53.9830616355362 EHart = 26.1810566133612 Exc = -6.1985833111077 Eec = -128.0224932974148 Etot = Ekin + EHart + Exc + Eec Etot = -54.0569583596252 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.63227476274391 l mu 0 1 0.44510038724546 l mu 0 2 1.82120681324199 l mu 0 3 3.80367402156283 l mu 0 4 6.32867823556203 l mu 1 0 -0.21447728964170 l mu 1 1 0.59971833050292 l mu 1 2 1.90730387071249 l mu 1 3 3.79572192066435 l mu 1 4 6.25841085779684 l mu 2 0 0.60729973927331 l mu 2 1 1.69125659239643 l mu 2 2 3.31672803821086 l mu 2 3 5.49779189169645 l mu 2 4 8.23193394767170 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5