*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Kr5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 36 max.ocupied.N 4 total.electron 36.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 1.946 grid.num 10000 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 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.70000 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 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-2106.7950037445294 (Hartree) NormRD=6647.1610483585027 SCF= 2 Eeigen=-1963.8847796590285 (Hartree) NormRD=6698.7427191966399 SCF= 3 Eeigen=-1963.9762050244640 (Hartree) NormRD=6684.7572732770841 SCF= 4 Eeigen=-1950.2743678350446 (Hartree) NormRD=1556.1261822316123 SCF= 5 Eeigen=-1606.0214907630409 (Hartree) NormRD=251.7536711873471 SCF= 6 Eeigen=-1680.1347183774931 (Hartree) NormRD= 21.0066227216888 SCF= 7 Eeigen=-1618.3099383478957 (Hartree) NormRD= 2.0509509855308 SCF= 8 Eeigen=-1642.5428734199477 (Hartree) NormRD= 0.3651203468065 SCF= 9 Eeigen=-1629.4028799515354 (Hartree) NormRD= 0.0596799755622 SCF= 10 Eeigen=-1635.3078258678108 (Hartree) NormRD= 0.0140737969073 SCF= 11 Eeigen=-1632.3191570468459 (Hartree) NormRD= 0.0029700515367 SCF= 12 Eeigen=-1633.7231897378351 (Hartree) NormRD= 0.0007152842414 SCF= 13 Eeigen=-1633.0320764743631 (Hartree) NormRD= 0.0001620580291 SCF= 14 Eeigen=-1633.3626965513643 (Hartree) NormRD= 0.0000386130138 SCF= 15 Eeigen=-1633.2013551379182 (Hartree) NormRD= 0.0000089858589 SCF= 16 Eeigen=-1633.2792814260524 (Hartree) NormRD= 0.0000021246112 SCF= 17 Eeigen=-1633.2413991620460 (Hartree) NormRD= 0.0000004977694 SCF= 18 Eeigen=-1633.2597414012591 (Hartree) NormRD= 0.0000000949125 SCF= 19 Eeigen=-1633.2520876135131 (Hartree) NormRD= 0.0000000158416 SCF= 20 Eeigen=-1633.2552794086621 (Hartree) NormRD= 0.0000000070486 SCF= 21 Eeigen=-1633.2529856122478 (Hartree) NormRD= 0.0000000021388 SCF= 22 Eeigen=-1633.2541141607257 (Hartree) NormRD= 0.0000000004242 SCF= 23 Eeigen=-1633.2535654928954 (Hartree) NormRD= 0.0000000001073 SCF= 24 Eeigen=-1633.2536780255880 (Hartree) NormRD= 0.0000000000151 SCF= 25 Eeigen=-1633.2536824896217 (Hartree) NormRD= 0.0000000000131 SCF= 26 Eeigen=-1633.2536826201863 (Hartree) NormRD= 0.0000000000131 SCF= 27 Eeigen=-1633.2536827504684 (Hartree) NormRD= 0.0000000000130 SCF= 28 Eeigen=-1633.2536828804787 (Hartree) NormRD= 0.0000000000130 SCF= 29 Eeigen=-1633.2536830102085 (Hartree) NormRD= 0.0000000000129 SCF= 30 Eeigen=-1633.2536831396653 (Hartree) NormRD= 0.0000000000129 SCF= 31 Eeigen=-1633.2536832688388 (Hartree) NormRD= 0.0000000000128 SCF= 32 Eeigen=-1633.2536833977490 (Hartree) NormRD= 0.0000000000127 SCF= 33 Eeigen=-1633.2536835263786 (Hartree) NormRD= 0.0000000000127 SCF= 34 Eeigen=-1633.2536836547426 (Hartree) NormRD= 0.0000000000126 SCF= 35 Eeigen=-1633.2536837828206 (Hartree) NormRD= 0.0000000000126 SCF= 36 Eeigen=-1633.2536839106315 (Hartree) NormRD= 0.0000000000125 SCF= 37 Eeigen=-1633.2536840381720 (Hartree) NormRD= 0.0000000000125 SCF= 38 Eeigen=-1633.2536841654428 (Hartree) NormRD= 0.0000000000124 SCF= 39 Eeigen=-1633.2536842924439 (Hartree) NormRD= 0.0000000000124 SCF= 40 Eeigen=-1633.2536844191675 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -519.3052705718067 n= 2 l= 0 -68.3716596230666 n= 2 l= 1 -60.5221858536504 n= 3 l= 0 -9.6077119638422 n= 3 l= 1 -7.1270217542514 n= 3 l= 2 -2.9350125615813 n= 4 l= 0 -0.8089983880116 n= 4 l= 1 -0.3035053437482 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1633.2536844191675 Ekin = 2851.9584671669008 EHart = 1185.4561411120374 Exc = -93.2007222090057 Eec = -6732.6330020235227 Etot = Ekin + EHart + Exc + Eec Etot = -2788.4191159535903 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.80749713326681 l mu 0 1 0.31654520516326 l mu 0 2 1.52090991260364 l mu 0 3 3.21947488501181 l mu 0 4 5.27373285448016 l mu 1 0 -0.30136546382915 l mu 1 1 0.55564927410775 l mu 1 2 1.82569814650602 l mu 1 3 3.58145823820218 l mu 1 4 5.75155151103855 l mu 2 0 0.30744650051068 l mu 2 1 1.06939968513623 l mu 2 2 2.24743542773601 l mu 2 3 3.72716513397115 l mu 2 4 5.74470158173271 l mu 3 0 0.76256467302792 l mu 3 1 1.72571195498557 l mu 3 2 3.06490509206233 l mu 3 3 4.84083846896125 l mu 3 4 7.08131852445475 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5