*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Kr9.0 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 2.398 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 9.00000 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=-2106.8417561005176 (Hartree) NormRD=6646.4297418357210 SCF= 2 Eeigen=-1963.9925078381532 (Hartree) NormRD=6698.3817161384659 SCF= 3 Eeigen=-1964.0838573624030 (Hartree) NormRD=6684.4032214777635 SCF= 4 Eeigen=-1950.3927516434983 (Hartree) NormRD=1554.4804364239781 SCF= 5 Eeigen=-1606.3550896354345 (Hartree) NormRD=250.9954383206453 SCF= 6 Eeigen=-1681.0283766623259 (Hartree) NormRD= 20.9970668108120 SCF= 7 Eeigen=-1618.9246022733846 (Hartree) NormRD= 2.0982684249127 SCF= 8 Eeigen=-1645.7091988141742 (Hartree) NormRD= 0.4012219789709 SCF= 9 Eeigen=-1630.3408082205344 (Hartree) NormRD= 0.0772594582156 SCF= 10 Eeigen=-1638.0244660321798 (Hartree) NormRD= 0.0214996794158 SCF= 11 Eeigen=-1633.7911374839907 (Hartree) NormRD= 0.0055973823156 SCF= 12 Eeigen=-1635.9972268789663 (Hartree) NormRD= 0.0016140947240 SCF= 13 Eeigen=-1634.8082363526853 (Hartree) NormRD= 0.0004482001068 SCF= 14 Eeigen=-1635.4364730539455 (Hartree) NormRD= 0.0001281903577 SCF= 15 Eeigen=-1635.1004441243831 (Hartree) NormRD= 0.0000363083051 SCF= 16 Eeigen=-1635.2792863687969 (Hartree) NormRD= 0.0000103683935 SCF= 17 Eeigen=-1635.1837309754073 (Hartree) NormRD= 0.0000029454601 SCF= 18 Eeigen=-1635.2346085346458 (Hartree) NormRD= 0.0000008390302 SCF= 19 Eeigen=-1635.2074022982699 (Hartree) NormRD= 0.0000002828684 SCF= 20 Eeigen=-1635.2237484784955 (Hartree) NormRD= 0.0000000977460 SCF= 21 Eeigen=-1635.2142544193146 (Hartree) NormRD= 0.0000000218353 SCF= 22 Eeigen=-1635.2185843713671 (Hartree) NormRD= 0.0000000055525 SCF= 23 Eeigen=-1635.2161359590200 (Hartree) NormRD= 0.0000000018798 SCF= 24 Eeigen=-1635.2174318060631 (Hartree) NormRD= 0.0000000005316 SCF= 25 Eeigen=-1635.2167373141385 (Hartree) NormRD= 0.0000000001557 SCF= 26 Eeigen=-1635.2169340723572 (Hartree) NormRD= 0.0000000000075 SCF= 27 Eeigen=-1635.2169272929632 (Hartree) NormRD= 0.0000000000064 SCF= 28 Eeigen=-1635.2169271895664 (Hartree) NormRD= 0.0000000000064 SCF= 29 Eeigen=-1635.2169270863794 (Hartree) NormRD= 0.0000000000064 SCF= 30 Eeigen=-1635.2169269833926 (Hartree) NormRD= 0.0000000000063 SCF= 31 Eeigen=-1635.2169268806206 (Hartree) NormRD= 0.0000000000063 SCF= 32 Eeigen=-1635.2169267780541 (Hartree) NormRD= 0.0000000000063 SCF= 33 Eeigen=-1635.2169266756857 (Hartree) NormRD= 0.0000000000063 SCF= 34 Eeigen=-1635.2169265735154 (Hartree) NormRD= 0.0000000000063 SCF= 35 Eeigen=-1635.2169264715674 (Hartree) NormRD= 0.0000000000063 SCF= 36 Eeigen=-1635.2169263698172 (Hartree) NormRD= 0.0000000000062 SCF= 37 Eeigen=-1635.2169262682692 (Hartree) NormRD= 0.0000000000062 SCF= 38 Eeigen=-1635.2169261669271 (Hartree) NormRD= 0.0000000000062 SCF= 39 Eeigen=-1635.2169260657822 (Hartree) NormRD= 0.0000000000062 SCF= 40 Eeigen=-1635.2169259648449 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -519.3795821028830 n= 2 l= 0 -68.4313194814337 n= 2 l= 1 -60.5814001177653 n= 3 l= 0 -9.6631920991349 n= 3 l= 1 -7.1832582995409 n= 3 l= 2 -2.9894453395905 n= 4 l= 0 -0.8513380263727 n= 4 l= 1 -0.3472764409090 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1635.2169259648449 Ekin = 2851.5641554642189 EHart = 1183.6310685617693 Exc = -93.1322519499071 Eec = -6730.6408133992354 Etot = Ekin + EHart + Exc + Eec Etot = -2788.5778413231542 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.84976517448963 l mu 0 1 0.01038293787899 l mu 0 2 0.28779911378118 l mu 0 3 0.73628859163912 l mu 0 4 1.34114671429170 l mu 1 0 -0.34523419844475 l mu 1 1 0.09216521562231 l mu 1 2 0.39885707340315 l mu 1 3 0.87335956681101 l mu 1 4 1.49832001575755 l mu 2 0 0.11361044483906 l mu 2 1 0.31387602280784 l mu 2 2 0.66260978314838 l mu 2 3 1.15405107730565 l mu 2 4 1.77047365709702 l mu 3 0 0.25874434952346 l mu 3 1 0.57424257429687 l mu 3 2 1.00117319098895 l mu 3 3 1.53977409135846 l mu 3 4 2.19729951232523 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5