*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cs9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 55 max.ocupied.N 6 total.electron 55.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 4.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5258.0854560649705 (Hartree) NormRD=42186.4925137718019 SCF= 2 Eeigen=-5255.4818761329279 (Hartree) NormRD=42141.7363865279185 SCF= 3 Eeigen=-5428.0095465301574 (Hartree) NormRD=14117.6646512254574 SCF= 4 Eeigen=-5262.4273538443240 (Hartree) NormRD=4822.6513946436180 SCF= 5 Eeigen=-4855.5812104366933 (Hartree) NormRD=1510.6938939272038 SCF= 6 Eeigen=-4833.2292864689480 (Hartree) NormRD=523.9701520533187 SCF= 7 Eeigen=-4814.9025399138509 (Hartree) NormRD=182.5264833458545 SCF= 8 Eeigen=-4803.8582381222659 (Hartree) NormRD= 63.7599070323645 SCF= 9 Eeigen=-4797.8191982181424 (Hartree) NormRD= 22.3187989042068 SCF= 10 Eeigen=-4794.5536339647124 (Hartree) NormRD= 7.8258882108359 SCF= 11 Eeigen=-4792.7498669445304 (Hartree) NormRD= 2.7486855110453 SCF= 12 Eeigen=-4791.7314070406464 (Hartree) NormRD= 0.9667214003096 SCF= 13 Eeigen=-4791.1471078776576 (Hartree) NormRD= 0.3405180055595 SCF= 14 Eeigen=-4790.8101635576359 (Hartree) NormRD= 0.1200562069739 SCF= 15 Eeigen=-4790.6146638548971 (Hartree) NormRD= 0.0423735502276 SCF= 16 Eeigen=-4790.5010244619416 (Hartree) NormRD= 0.0149695388549 SCF= 17 Eeigen=-4790.4347026425930 (Hartree) NormRD= 0.0052932872683 SCF= 18 Eeigen=-4790.3961891366698 (Hartree) NormRD= 0.0018732084117 SCF= 19 Eeigen=-4790.3738013914754 (Hartree) NormRD= 0.0006633701923 SCF= 20 Eeigen=-4790.3607832613989 (Hartree) NormRD= 0.0002350728822 SCF= 21 Eeigen=-4790.3532134241932 (Hartree) NormRD= 0.0000833479151 SCF= 22 Eeigen=-4790.3488159942099 (Hartree) NormRD= 0.0000295668167 SCF= 23 Eeigen=-4790.3462619263864 (Hartree) NormRD= 0.0000104931280 SCF= 24 Eeigen=-4790.3447801971433 (Hartree) NormRD= 0.0000037253853 SCF= 25 Eeigen=-4790.3439217679397 (Hartree) NormRD= 0.0000013230627 SCF= 26 Eeigen=-4790.3434252812158 (Hartree) NormRD= 0.0000004700150 SCF= 27 Eeigen=-4790.3431387135788 (Hartree) NormRD= 0.0000001670113 SCF= 28 Eeigen=-4790.3429737101433 (Hartree) NormRD= 0.0000000593561 SCF= 29 Eeigen=-4790.3428789747568 (Hartree) NormRD= 0.0000000210987 SCF= 30 Eeigen=-4790.3428247668544 (Hartree) NormRD= 0.0000000075007 SCF= 31 Eeigen=-4790.3427938721807 (Hartree) NormRD= 0.0000000026668 SCF= 32 Eeigen=-4790.3427763469535 (Hartree) NormRD= 0.0000000009482 SCF= 33 Eeigen=-4790.3427664608780 (Hartree) NormRD= 0.0000000003372 SCF= 34 Eeigen=-4790.3427612080086 (Hartree) NormRD= 0.0000000001284 SCF= 35 Eeigen=-4790.3427601827771 (Hartree) NormRD= 0.0000000000974 SCF= 36 Eeigen=-4790.3427600700097 (Hartree) NormRD= 0.0000000000942 SCF= 37 Eeigen=-4790.3427600592040 (Hartree) NormRD= 0.0000000000939 SCF= 38 Eeigen=-4790.3427600524838 (Hartree) NormRD= 0.0000000000937 SCF= 39 Eeigen=-4790.3427600457517 (Hartree) NormRD= 0.0000000000935 SCF= 40 Eeigen=-4790.3427600390578 (Hartree) NormRD= 0.0000000000934 SCF= 41 Eeigen=-4790.3427600323457 (Hartree) NormRD= 0.0000000000932 SCF= 42 Eeigen=-4790.3427600256537 (Hartree) NormRD= 0.0000000000930 SCF= 43 Eeigen=-4790.3427600189798 (Hartree) NormRD= 0.0000000000928 SCF= 44 Eeigen=-4790.3427600123032 (Hartree) NormRD= 0.0000000000926 SCF= 45 Eeigen=-4790.3427600055966 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1311.5040216122320 n= 2 l= 0 -205.8651665659538 n= 2 l= 1 -185.0495341403698 n= 3 l= 0 -42.7536256273449 n= 3 l= 1 -36.0885655483780 n= 3 l= 2 -25.9855843825243 n= 4 l= 0 -8.0281622963916 n= 4 l= 1 -5.8953385945067 n= 4 l= 2 -2.7120552608023 n= 5 l= 0 -0.9610135574159 n= 5 l= 1 -0.4815156881505 n= 6 l= 0 -0.0526604252253 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4790.3427600055966 Ekin = 8208.0269832559607 EHart = 3051.3960727078265 Exc = -186.2770419741394 Eec = -18854.0648799548944 Etot = Ekin + EHart + Exc + Eec Etot = -7780.9188659652464 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.95874379030637 l mu 0 1 -0.05291736493464 l mu 0 2 0.23963586614925 l mu 0 3 0.70270177349861 l mu 0 4 1.32408850121443 l mu 1 0 -0.47934566002137 l mu 1 1 0.03210335842892 l mu 1 2 0.35455417965054 l mu 1 3 0.84594041179133 l mu 1 4 1.49018605150230 l mu 2 0 0.01350703683267 l mu 2 1 0.21845442373246 l mu 2 2 0.59442890339974 l mu 2 3 1.11623752233541 l mu 2 4 1.76316801912861 l mu 3 0 0.18257999467735 l mu 3 1 0.35874279618564 l mu 3 2 0.61227094741420 l mu 3 3 1.05706245950627 l mu 3 4 1.65741853096929 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5