*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rb7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 37 max.ocupied.N 5 total.electron 37.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.50000 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 2.00000 <<< 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-2278.6020297498831 (Hartree) NormRD=7775.5499386891734 SCF= 2 Eeigen=-2088.7988413296102 (Hartree) NormRD=7538.1593642851958 SCF= 3 Eeigen=-2084.3186280949094 (Hartree) NormRD=7030.8934239559667 SCF= 4 Eeigen=-2055.8355014435856 (Hartree) NormRD=1699.6545697062747 SCF= 5 Eeigen=-1831.6004299105955 (Hartree) NormRD=238.9517283361950 SCF= 6 Eeigen=-1753.3143822624704 (Hartree) NormRD= 33.5404320193648 SCF= 7 Eeigen=-1761.4735997451769 (Hartree) NormRD= 4.9030182907483 SCF= 8 Eeigen=-1757.3422421172340 (Hartree) NormRD= 0.7342751876141 SCF= 9 Eeigen=-1757.1412445783906 (Hartree) NormRD= 0.1123000498317 SCF= 10 Eeigen=-1756.6995714105965 (Hartree) NormRD= 0.0172352821899 SCF= 11 Eeigen=-1756.5985283924558 (Hartree) NormRD= 0.0026709504599 SCF= 12 Eeigen=-1756.5390717959128 (Hartree) NormRD= 0.0004136460170 SCF= 13 Eeigen=-1756.5195728475928 (Hartree) NormRD= 0.0000642719002 SCF= 14 Eeigen=-1756.5108694529708 (Hartree) NormRD= 0.0000099728926 SCF= 15 Eeigen=-1756.5076811635884 (Hartree) NormRD= 0.0000015482544 SCF= 16 Eeigen=-1756.5063878216754 (Hartree) NormRD= 0.0000002400589 SCF= 17 Eeigen=-1756.5059007210443 (Hartree) NormRD= 0.0000000372921 SCF= 18 Eeigen=-1756.5061604669056 (Hartree) NormRD= 0.0000000063597 SCF= 19 Eeigen=-1756.5056412615420 (Hartree) NormRD= 0.0000000008803 SCF= 20 Eeigen=-1756.5056165754227 (Hartree) NormRD= 0.0000000001355 SCF= 21 Eeigen=-1756.5056036426072 (Hartree) NormRD= 0.0000000000294 SCF= 22 Eeigen=-1756.5056031380520 (Hartree) NormRD= 0.0000000000253 SCF= 23 Eeigen=-1756.5056031242743 (Hartree) NormRD= 0.0000000000252 SCF= 24 Eeigen=-1756.5056031177519 (Hartree) NormRD= 0.0000000000252 SCF= 25 Eeigen=-1756.5056031112279 (Hartree) NormRD= 0.0000000000251 SCF= 26 Eeigen=-1756.5056031047116 (Hartree) NormRD= 0.0000000000251 SCF= 27 Eeigen=-1756.5056030982107 (Hartree) NormRD= 0.0000000000250 SCF= 28 Eeigen=-1756.5056030917101 (Hartree) NormRD= 0.0000000000250 SCF= 29 Eeigen=-1756.5056030852118 (Hartree) NormRD= 0.0000000000249 SCF= 30 Eeigen=-1756.5056030787389 (Hartree) NormRD= 0.0000000000249 SCF= 31 Eeigen=-1756.5056030722508 (Hartree) NormRD= 0.0000000000248 SCF= 32 Eeigen=-1756.5056030657693 (Hartree) NormRD= 0.0000000000248 SCF= 33 Eeigen=-1756.5056030592909 (Hartree) NormRD= 0.0000000000247 SCF= 34 Eeigen=-1756.5056030528463 (Hartree) NormRD= 0.0000000000247 SCF= 35 Eeigen=-1756.5056030463886 (Hartree) NormRD= 0.0000000000246 SCF= 36 Eeigen=-1756.5056030399435 (Hartree) NormRD= 0.0000000000246 SCF= 37 Eeigen=-1756.5056030335077 (Hartree) NormRD= 0.0000000000245 SCF= 38 Eeigen=-1756.5056030270669 (Hartree) NormRD= 0.0000000000245 SCF= 39 Eeigen=-1756.5056030206388 (Hartree) NormRD= 0.0000000000244 SCF= 40 Eeigen=-1756.5056030142114 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -551.3816605206823 n= 2 l= 0 -73.6486558280700 n= 2 l= 1 -65.3665459404887 n= 3 l= 0 -10.8590179640365 n= 3 l= 1 -8.2208116886991 n= 3 l= 2 -3.7673002911992 n= 4 l= 0 -1.1241760130181 n= 4 l= 1 -0.5451396762311 n= 5 l= 0 -0.0105956180916 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1756.5056030142114 Ekin = 3051.1467640139690 EHart = 1254.2174727690310 Exc = -97.2424224709306 Eec = -7187.2276228430346 Etot = Ekin + EHart + Exc + Eec Etot = -2979.1058085309651 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.12195124713488 l mu 0 1 -0.01049320841763 l mu 0 2 0.49146970111227 l mu 0 3 1.28063048345633 l mu 0 4 2.32553187979363 l mu 1 0 -0.54311100091015 l mu 1 1 0.11189644728095 l mu 1 2 0.66123583172026 l mu 1 3 1.48274221727741 l mu 1 4 2.55103622762104 l mu 2 0 0.08945617126890 l mu 2 1 0.41804990535175 l mu 2 2 1.02446562365160 l mu 2 3 1.86649739529431 l mu 2 4 2.91871841921533 l mu 3 0 0.35615915643588 l mu 3 1 0.85443236652896 l mu 3 2 1.52197819845610 l mu 3 3 2.39255127471747 l mu 3 4 3.47941382310833 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5