*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lu10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 71 max.ocupied.N 6 total.electron 71.0000 valence.electron 25.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 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 1.40000 local.origin.ratio 3.70000 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 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 2.00000 num.of.partition 4000 matching.point.ratio 0.68000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2309.6769133513826 n= 2 l= 0 -393.6213393400864 n= 2 l= 1 -347.8711351546775 n= 3 l= 0 -89.1775859849478 n= 3 l= 1 -75.4666557960916 n= 3 l= 2 -58.1807769067158 n= 4 l= 0 -17.6996162983214 n= 4 l= 1 -13.1864379101040 n= 4 l= 2 -7.0688187757668 n= 4 l= 3 -0.3312793628161 n= 5 l= 0 -2.2266726504228 n= 5 l= 1 -1.1736201355472 n= 5 l= 2 -0.0681388350003 n= 6 l= 0 -0.1720660647340 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8908.5374880975669 Ekin = 15902.5798032332841 EHart = 5724.8646456727256 Exc = -292.1129612893574 Eec = -35873.1348142027055 Etot = Ekin + EHart + Exc + Eec Etot = -14537.8033265860540 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.22465440383115 l mu 0 1 -0.17366914249616 l mu 0 2 0.07736788612811 l mu 0 3 0.38557260427102 l mu 0 4 0.82918716816459 l mu 1 0 -1.17178004406495 l mu 1 1 -0.04291909649308 l mu 1 2 0.17103254498384 l mu 1 3 0.50879113584328 l mu 1 4 0.97499754505256 l mu 2 0 -0.06742375906444 l mu 2 1 0.11401926429321 l mu 2 2 0.37728640225534 l mu 2 3 0.76530970121155 l mu 2 4 1.27232076671423 l mu 3 0 -0.31072464035587 l mu 3 1 0.16350842139077 l mu 3 2 0.40883072159188 l mu 3 3 0.76153740351274 l mu 3 4 1.22606906524826 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5