*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Xe7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 54 max.ocupied.N 5 total.electron 54.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 3.50000 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 7.00000 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=-5041.9389244184667 (Hartree) NormRD=38887.2510222961646 SCF= 2 Eeigen=-5039.4276926952780 (Hartree) NormRD=38846.7097296749489 SCF= 3 Eeigen=-5203.6150137230170 (Hartree) NormRD=13028.3325714668463 SCF= 4 Eeigen=-5039.1682487953376 (Hartree) NormRD=4453.3204293317967 SCF= 5 Eeigen=-4630.4417878958784 (Hartree) NormRD=1374.5675825329552 SCF= 6 Eeigen=-4633.0364620465152 (Hartree) NormRD=498.8067218850699 SCF= 7 Eeigen=-4596.8156348161192 (Hartree) NormRD=174.2035222172066 SCF= 8 Eeigen=-4579.9544222534987 (Hartree) NormRD= 60.9048976478843 SCF= 9 Eeigen=-4571.6751705677634 (Hartree) NormRD= 21.3187733969992 SCF= 10 Eeigen=-4567.4343486100615 (Hartree) NormRD= 7.4712957705095 SCF= 11 Eeigen=-4565.1644898478926 (Hartree) NormRD= 2.6214702016476 SCF= 12 Eeigen=-4563.9052881276539 (Hartree) NormRD= 0.9209218588943 SCF= 13 Eeigen=-4563.1901687235168 (Hartree) NormRD= 0.3239808972876 SCF= 14 Eeigen=-4562.7788976161628 (Hartree) NormRD= 0.1140798567249 SCF= 15 Eeigen=-4562.5406438493865 (Hartree) NormRD= 0.0402136112928 SCF= 16 Eeigen=-4562.4015989621103 (Hartree) NormRD= 0.0141915603685 SCF= 17 Eeigen=-4562.3197875549222 (Hartree) NormRD= 0.0050125977560 SCF= 18 Eeigen=-4562.2719136149362 (Hartree) NormRD= 0.0017720834735 SCF= 19 Eeigen=-4562.2437908570146 (Hartree) NormRD= 0.0006269431776 SCF= 20 Eeigen=-4562.2270593758331 (Hartree) NormRD= 0.0002219955420 SCF= 21 Eeigen=-4562.2172543897013 (Hartree) NormRD= 0.0000786610022 SCF= 22 Eeigen=-4562.2114687752719 (Hartree) NormRD= 0.0000278899143 SCF= 23 Eeigen=-4562.2080449961140 (Hartree) NormRD= 0.0000098941889 SCF= 24 Eeigen=-4562.2060157366159 (Hartree) NormRD= 0.0000035118195 SCF= 25 Eeigen=-4562.2048117764116 (Hartree) NormRD= 0.0000012470334 SCF= 26 Eeigen=-4562.2040969436912 (Hartree) NormRD= 0.0000004429904 SCF= 27 Eeigen=-4562.2036722963121 (Hartree) NormRD= 0.0000001580737 SCF= 28 Eeigen=-4562.2035842494306 (Hartree) NormRD= 0.0000000561788 SCF= 29 Eeigen=-4562.2034591737483 (Hartree) NormRD= 0.0000000198547 SCF= 30 Eeigen=-4562.2032082589258 (Hartree) NormRD= 0.0000000070411 SCF= 31 Eeigen=-4562.2031298646298 (Hartree) NormRD= 0.0000000025035 SCF= 32 Eeigen=-4562.2030952475434 (Hartree) NormRD= 0.0000000008906 SCF= 33 Eeigen=-4562.2030766493917 (Hartree) NormRD= 0.0000000003169 SCF= 34 Eeigen=-4562.2030670609583 (Hartree) NormRD= 0.0000000001301 SCF= 35 Eeigen=-4562.2030651244231 (Hartree) NormRD= 0.0000000001021 SCF= 36 Eeigen=-4562.2030649012204 (Hartree) NormRD= 0.0000000000991 SCF= 37 Eeigen=-4562.2030648787759 (Hartree) NormRD= 0.0000000000988 SCF= 38 Eeigen=-4562.2030648638147 (Hartree) NormRD= 0.0000000000986 SCF= 39 Eeigen=-4562.2030648488999 (Hartree) NormRD= 0.0000000000984 SCF= 40 Eeigen=-4562.2030648339669 (Hartree) NormRD= 0.0000000000982 SCF= 41 Eeigen=-4562.2030648190357 (Hartree) NormRD= 0.0000000000980 SCF= 42 Eeigen=-4562.2030648041682 (Hartree) NormRD= 0.0000000000978 SCF= 43 Eeigen=-4562.2030647892780 (Hartree) NormRD= 0.0000000000976 SCF= 44 Eeigen=-4562.2030647744286 (Hartree) NormRD= 0.0000000000974 SCF= 45 Eeigen=-4562.2030647595639 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1259.3873946492408 n= 2 l= 0 -196.1411708443990 n= 2 l= 1 -176.3433007348633 n= 3 l= 0 -40.0857018426872 n= 3 l= 1 -33.7236110094497 n= 3 l= 2 -23.9917709620767 n= 4 l= 0 -7.2092798162698 n= 4 l= 1 -5.1922698028721 n= 4 l= 2 -2.1811764671287 n= 5 l= 0 -0.7235149933003 n= 5 l= 1 -0.3040628154341 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4562.2030647595639 Ekin = 7834.9290340093812 EHart = 2938.5245389064512 Exc = -180.9920795452161 Eec = -18034.1082606608761 Etot = Ekin + EHart + Exc + Eec Etot = -7441.6467672902600 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.72253363822879 l mu 0 1 0.07881152804806 l mu 0 2 0.64431219190393 l mu 0 3 1.48883335943655 l mu 0 4 2.55562486837173 l mu 1 0 -0.30257735815831 l mu 1 1 0.21298172563396 l mu 1 2 0.83170758233354 l mu 1 3 1.71768291160863 l mu 1 4 2.83126048027069 l mu 2 0 -2.17387614181522 l mu 2 1 0.12699317114213 l mu 2 2 0.52520143700277 l mu 2 3 1.21459910529001 l mu 2 4 2.16978871840645 l mu 3 0 0.34900083117232 l mu 3 1 0.65864752646694 l mu 3 2 1.12145577531408 l mu 3 3 1.88094357161799 l mu 3 4 2.90290902271357 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5