*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Kr8.0 Log.print OFF <<< Calculation type >>> eq.type sch 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 -7.000 grid.xmax 2.303 grid.num 7000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Simple local.part.vps 1 local.cutoff 2.00000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 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=-2100.2886521057517 (Hartree) NormRD=6290.6487977377737 SCF= 2 Eeigen=-1931.6450605170035 (Hartree) NormRD=6242.4188746286000 SCF= 3 Eeigen=-1928.4697354348311 (Hartree) NormRD=4703.4766749710170 SCF= 4 Eeigen=-1891.8988646213909 (Hartree) NormRD=889.2152276803018 SCF= 5 Eeigen=-1698.8179730135041 (Hartree) NormRD=121.6356808267301 SCF= 6 Eeigen=-1583.1036194709959 (Hartree) NormRD= 10.7383746818369 SCF= 7 Eeigen=-1643.6502207492645 (Hartree) NormRD= 4.5791295188092 SCF= 8 Eeigen=-1587.6888319732113 (Hartree) NormRD= 1.5023340697923 SCF= 9 Eeigen=-1626.5062687729846 (Hartree) NormRD= 0.7835735656356 SCF= 10 Eeigen=-1597.0215010031393 (Hartree) NormRD= 0.4127571399389 SCF= 11 Eeigen=-1618.3422879832649 (Hartree) NormRD= 0.2224442425295 SCF= 12 Eeigen=-1602.3605770192021 (Hartree) NormRD= 0.1205753709190 SCF= 13 Eeigen=-1614.0310962388569 (Hartree) NormRD= 0.0656003994598 SCF= 14 Eeigen=-1605.3377223833979 (Hartree) NormRD= 0.0357473954761 SCF= 15 Eeigen=-1611.7196847589435 (Hartree) NormRD= 0.0194963996250 SCF= 16 Eeigen=-1606.9828947411593 (Hartree) NormRD= 0.0106389290291 SCF= 17 Eeigen=-1610.4705394516027 (Hartree) NormRD= 0.0058079902953 SCF= 18 Eeigen=-1607.8869901490511 (Hartree) NormRD= 0.0031691304052 SCF= 19 Eeigen=-1609.7918877487939 (Hartree) NormRD= 0.0017279091569 SCF= 20 Eeigen=-1608.3833603614173 (Hartree) NormRD= 0.0009416264292 SCF= 21 Eeigen=-1609.4221436939586 (Hartree) NormRD= 0.0005131484858 SCF= 22 Eeigen=-1608.6545282122227 (Hartree) NormRD= 0.0002798864599 SCF= 23 Eeigen=-1609.2212711281588 (Hartree) NormRD= 0.0001525228322 SCF= 24 Eeigen=-1608.8027049199991 (Hartree) NormRD= 0.0000829040732 SCF= 25 Eeigen=-1609.1113802698737 (Hartree) NormRD= 0.0000449152502 SCF= 26 Eeigen=-1608.8840748676334 (Hartree) NormRD= 0.0000242128464 SCF= 27 Eeigen=-1609.0509309489955 (Hartree) NormRD= 0.0000131017770 SCF= 28 Eeigen=-1608.9280127931909 (Hartree) NormRD= 0.0000070945471 SCF= 29 Eeigen=-1609.0183573500378 (Hartree) NormRD= 0.0000038195924 SCF= 30 Eeigen=-1608.9518741530089 (Hartree) NormRD= 0.0000021011253 SCF= 31 Eeigen=-1609.0011594946732 (Hartree) NormRD= 0.0000011586621 SCF= 32 Eeigen=-1608.9646215886087 (Hartree) NormRD= 0.0000006375761 SCF= 33 Eeigen=-1608.9917145847830 (Hartree) NormRD= 0.0000003233215 SCF= 34 Eeigen=-1608.9730259685505 (Hartree) NormRD= 0.0000001672485 SCF= 35 Eeigen=-1608.9868915966545 (Hartree) NormRD= 0.0000000935803 SCF= 36 Eeigen=-1608.9763383287595 (Hartree) NormRD= 0.0000000521137 SCF= 37 Eeigen=-1608.9841444929959 (Hartree) NormRD= 0.0000000289211 SCF= 38 Eeigen=-1608.9783557292533 (Hartree) NormRD= 0.0000000159626 SCF= 39 Eeigen=-1608.9826474324093 (Hartree) NormRD= 0.0000000132966 SCF= 40 Eeigen=-1608.9786202322018 (Hartree) NormRD= 0.0000000086373 SCF= 41 Eeigen=-1608.9816379552688 (Hartree) NormRD= 0.0000000044383 SCF= 42 Eeigen=-1608.9793963698426 (Hartree) NormRD= 0.0000000024284 SCF= 43 Eeigen=-1608.9810584938109 (Hartree) NormRD= 0.0000000014962 SCF= 44 Eeigen=-1608.9795488958152 (Hartree) NormRD= 0.0000000009257 SCF= 45 Eeigen=-1608.9806461805317 (Hartree) NormRD= 0.0000000005448 SCF= 46 Eeigen=-1608.9798925989132 (Hartree) NormRD= 0.0000000002110 SCF= 47 Eeigen=-1608.9801434175893 (Hartree) NormRD= 0.0000000000030 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -510.1056056271293 n= 2 l= 0 -66.3310262111740 n= 2 l= 1 -60.0820831912180 n= 3 l= 0 -9.3130524546605 n= 3 l= 1 -7.1144908956766 n= 3 l= 2 -3.0575479635060 n= 4 l= 0 -0.8174627300181 n= 4 l= 1 -0.3484875358664 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1608.9801434175893 Ekin = 2739.2350835999832 EHart = 1173.4913357286946 Exc = -91.8953745054205 Eec = -6573.4425144512261 Etot = Ekin + EHart + Exc + Eec Etot = -2752.6114696279687 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.81669249798444 l mu 0 1 0.03068063872158 l mu 0 2 0.40085528124592 l mu 0 3 0.97888833584522 l mu 0 4 1.72954730120369 l mu 1 0 -0.34723810476252 l mu 1 1 0.12755872568357 l mu 1 2 0.53635828592480 l mu 1 3 1.15039668250683 l mu 1 4 1.94408110716682 l mu 2 0 0.12865688229326 l mu 2 1 0.38669088399334 l mu 2 2 0.85304542678168 l mu 2 3 1.52516847089680 l mu 2 4 2.39355754138060 l mu 3 0 0.31942452082913 l mu 3 1 0.71804544338974 l mu 3 2 1.26751170499237 l mu 3 3 1.98749681124981 l mu 3 4 2.89596211659692 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5