*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Eu7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 63 max.ocupied.N 6 total.electron 63.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 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 1.20000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.20000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 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 800 matching.point.ratio 0.55000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1749.7440545921095 n= 2 l= 0 -286.2465538481904 n= 2 l= 1 -255.0185306632414 n= 3 l= 0 -64.1676581818409 n= 3 l= 1 -54.6011885250076 n= 3 l= 2 -41.4997676475647 n= 4 l= 0 -12.6603120751414 n= 4 l= 1 -9.4949761421159 n= 4 l= 2 -4.9630501021752 n= 4 l= 3 -0.1558806614033 n= 5 l= 0 -1.6665200848097 n= 5 l= 1 -0.9052206345879 n= 5 l= 2 -0.0517810606837 n= 6 l= 0 -0.1011492323486 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6614.1578943719160 Ekin = 11495.5495036018765 EHart = 4208.0871001806399 Exc = -179.5728715971126 Eec = -26298.3959647938973 Etot = Ekin + EHart + Exc + Eec Etot = -10774.3322326084926 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.66446683559515 l mu 0 1 -0.10197566343008 l mu 0 2 0.39033712797768 l mu 0 3 1.16425835260684 l mu 0 4 2.21094562948327 l mu 1 0 -0.90262961734138 l mu 1 1 0.04188689607213 l mu 1 2 0.57155773894741 l mu 1 3 1.39350433937455 l mu 1 4 2.47607253714257 l mu 2 0 -0.05032593947502 l mu 2 1 0.31372971803420 l mu 2 2 0.93263033151265 l mu 2 3 1.81030481971413 l mu 2 4 2.91202144177269 l mu 3 0 -0.14328543498339 l mu 3 1 0.32467300393071 l mu 3 2 0.83226681851088 l mu 3 3 1.57279168122824 l mu 3 4 2.56777974879446 l mu 4 0 0.54544228272840 l mu 4 1 1.17386195494169 l mu 4 2 1.99358797590270 l mu 4 3 3.02112703187830 l mu 4 4 4.28161911063913 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5