*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Na6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 11 max.ocupied.N 3 total.electron 11.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.079 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.05000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 3 local.type Polynomial local.part.vps 3 local.cutoff 1.50000 local.origin.ratio 4.30000 log.deri.RadF.calc OFF 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 0.10000 pcc.ratio.origin 11.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-86.6614793872476 (Hartree) NormRD= 0.0193119334166 SCF= 2 Eeigen=-86.7104076000070 (Hartree) NormRD= 0.0127005110058 SCF= 3 Eeigen=-86.7060925947869 (Hartree) NormRD= 0.0126209403180 SCF= 4 Eeigen=-86.0183083190345 (Hartree) NormRD= 0.0033055455145 SCF= 5 Eeigen=-85.6379011510598 (Hartree) NormRD= 0.0003972331516 SCF= 6 Eeigen=-85.4963311318704 (Hartree) NormRD= 0.0000268333060 SCF= 7 Eeigen=-85.4566147104906 (Hartree) NormRD= 0.0000010866699 SCF= 8 Eeigen=-85.4496129937455 (Hartree) NormRD= 0.0000000458065 SCF= 9 Eeigen=-85.4477988988053 (Hartree) NormRD= 0.0000000033514 SCF= 10 Eeigen=-85.4481023864059 (Hartree) NormRD= 0.0000000030623 SCF= 11 Eeigen=-85.4475967525037 (Hartree) NormRD= 0.0000000011603 SCF= 12 Eeigen=-85.4478573622922 (Hartree) NormRD= 0.0000000004450 SCF= 13 Eeigen=-85.4476819851468 (Hartree) NormRD= 0.0000000001918 SCF= 14 Eeigen=-85.4477325144966 (Hartree) NormRD= 0.0000000000136 SCF= 15 Eeigen=-85.4477350847524 (Hartree) NormRD= 0.0000000000100 SCF= 16 Eeigen=-85.4477351170977 (Hartree) NormRD= 0.0000000000100 SCF= 17 Eeigen=-85.4477351493747 (Hartree) NormRD= 0.0000000000099 SCF= 18 Eeigen=-85.4477351815863 (Hartree) NormRD= 0.0000000000099 SCF= 19 Eeigen=-85.4477352137309 (Hartree) NormRD= 0.0000000000099 SCF= 20 Eeigen=-85.4477352458096 (Hartree) NormRD= 0.0000000000098 SCF= 21 Eeigen=-85.4477352778217 (Hartree) NormRD= 0.0000000000098 SCF= 22 Eeigen=-85.4477353097679 (Hartree) NormRD= 0.0000000000097 SCF= 23 Eeigen=-85.4477353416482 (Hartree) NormRD= 0.0000000000097 SCF= 24 Eeigen=-85.4477353734624 (Hartree) NormRD= 0.0000000000097 SCF= 25 Eeigen=-85.4477354052109 (Hartree) NormRD= 0.0000000000096 SCF= 26 Eeigen=-85.4477354368949 (Hartree) NormRD= 0.0000000000096 SCF= 27 Eeigen=-85.4477354685124 (Hartree) NormRD= 0.0000000000095 SCF= 28 Eeigen=-85.4477355000649 (Hartree) NormRD= 0.0000000000095 SCF= 29 Eeigen=-85.4477355315527 (Hartree) NormRD= 0.0000000000095 SCF= 30 Eeigen=-85.4477355629749 (Hartree) NormRD= 0.0000000000094 SCF= 31 Eeigen=-85.4477355943327 (Hartree) NormRD= 0.0000000000094 SCF= 32 Eeigen=-85.4477356256256 (Hartree) NormRD= 0.0000000000093 SCF= 33 Eeigen=-85.4477356568541 (Hartree) NormRD= 0.0000000000093 SCF= 34 Eeigen=-85.4477356880181 (Hartree) NormRD= 0.0000000000093 SCF= 35 Eeigen=-85.4477357191175 (Hartree) NormRD= 0.0000000000092 SCF= 36 Eeigen=-85.4477357501531 (Hartree) NormRD= 0.0000000000092 SCF= 37 Eeigen=-85.4477357811244 (Hartree) NormRD= 0.0000000000092 SCF= 38 Eeigen=-85.4477358120316 (Hartree) NormRD= 0.0000000000091 SCF= 39 Eeigen=-85.4477358428758 (Hartree) NormRD= 0.0000000000091 SCF= 40 Eeigen=-85.4477358736552 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -37.7280403864481 n= 2 l= 0 -2.0047859969590 n= 2 l= 1 -0.9934495587774 n= 3 l= 0 -0.0213857541765 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -85.4477358736552 Ekin = 161.6605286583117 EHart = 80.5747026559912 Exc = -13.5887145737887 Eec = -390.3209516869160 Etot = Ekin + EHart + Exc + Eec Etot = -161.6744349464018 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -2.00357525882038 l mu 0 1 -0.02606984724979 l mu 0 2 0.54787886134792 l mu 0 3 1.47386218475355 l mu 0 4 2.72581680223628 l mu 1 0 -0.98940544170882 l mu 1 1 0.12463602710038 l mu 1 2 0.75290039015618 l mu 1 3 1.74534981021066 l mu 1 4 3.08959637598449 l mu 2 0 0.29872143496372 l mu 2 1 0.90855192317307 l mu 2 2 1.78924183507638 l mu 2 3 2.95846131093224 l mu 2 4 4.42253536913867 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5