*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Nd7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 60 max.ocupied.N 6 total.electron 60.0000 valence.electron 14.0000 <<< 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 4.00000 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 6.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1588.8674124169752 n= 2 l= 0 -257.1718513328973 n= 2 l= 1 -230.4868498358832 n= 3 l= 0 -55.7292861448044 n= 3 l= 1 -47.3452103345697 n= 3 l= 2 -35.2869359823932 n= 4 l= 0 -11.0108839188956 n= 4 l= 1 -8.2621671803733 n= 4 l= 2 -4.2427777794238 n= 4 l= 3 -0.0027763285594 n= 5 l= 0 -1.4285603046021 n= 5 l= 1 -0.7661505430005 n= 6 l= 0 -0.0701597395353 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5945.0268180107869 Ekin = 10247.9842202979198 EHart = 3739.8936226460678 Exc = -215.7722561423348 Eec = -23386.5198810709153 Etot = Ekin + EHart + Exc + Eec Etot = -9614.4142942692633 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.42662415293516 l mu 0 1 -0.07080409468633 l mu 0 2 0.43769061071122 l mu 0 3 1.23483626209276 l mu 0 4 2.29363320943649 l mu 1 0 -0.76409153036429 l mu 1 1 0.06477687886463 l mu 1 2 0.61878406987453 l mu 1 3 1.45763812190056 l mu 1 4 2.54764260919261 l mu 2 0 -0.02226328116419 l mu 2 1 0.34079383238005 l mu 2 2 0.98110858285393 l mu 2 3 1.87577016649165 l mu 2 4 3.00515786364565 l mu 3 0 0.00702523512307 l mu 3 1 0.33680315847827 l mu 3 2 0.87432397316306 l mu 3 3 1.65811198798681 l mu 3 4 2.71226250990753 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5