*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Eu11.0 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 2.565 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 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 800 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1749.8360226999635 n= 2 l= 0 -286.3107221207504 n= 2 l= 1 -255.0805027578530 n= 3 l= 0 -64.2236197754300 n= 3 l= 1 -54.6599695935760 n= 3 l= 2 -41.5540777140194 n= 4 l= 0 -12.7148516160076 n= 4 l= 1 -9.5509391642460 n= 4 l= 2 -5.0183888327179 n= 4 l= 3 -0.2095846862180 n= 5 l= 0 -1.7209847889965 n= 5 l= 1 -0.9585584878822 n= 5 l= 2 -0.1004290454662 n= 6 l= 0 -0.1542442909759 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6617.7543394340737 Ekin = 11495.0543432216637 EHart = 4204.8602464663763 Exc = -179.5206591751274 Eec = -26295.1117684394594 Etot = Ekin + EHart + Exc + Eec Etot = -10774.7178379265479 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.71885177859271 l mu 0 1 -0.15493055932161 l mu 0 2 0.05023573594788 l mu 0 3 0.31169647566284 l mu 0 4 0.68281730984988 l mu 1 0 -0.95585200024774 l mu 1 1 -0.05024757264668 l mu 1 2 0.12525572914818 l mu 1 3 0.41151382489451 l mu 1 4 0.80313125987975 l mu 2 0 -0.09913091552445 l mu 2 1 0.07185697625794 l mu 2 2 0.29095212085624 l mu 2 3 0.61303305446788 l mu 2 4 1.03432149806196 l mu 3 0 -0.19650376750218 l mu 3 1 0.11667173590418 l mu 3 2 0.31506960983120 l mu 3 3 0.59910301578575 l mu 3 4 0.97226747828881 l mu 4 0 0.20778393301476 l mu 4 1 0.46648374587283 l mu 4 2 0.80126317124667 l mu 4 3 1.21704271024729 l mu 4 4 1.71180096807224 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5