*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ce10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 58 max.ocupied.N 6 total.electron 58.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.485 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 5.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1469.8310792142906 n= 2 l= 0 -235.7058620282602 n= 2 l= 1 -212.1608140188704 n= 3 l= 0 -50.7378082783853 n= 3 l= 1 -43.2035050405423 n= 3 l= 2 -31.9592965218938 n= 4 l= 0 -10.2350754432089 n= 4 l= 1 -7.7606605459068 n= 4 l= 2 -4.0639575523320 n= 4 l= 3 -0.1884880880664 n= 5 l= 0 -1.4789198989110 n= 5 l= 1 -0.8551718471223 n= 5 l= 2 -0.1126100631414 n= 6 l= 0 -0.1359081533362 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5480.6638536409018 Ekin = 9347.7049974486272 EHart = 3425.8383445287168 Exc = -202.8958455538726 Eec = -21410.8683649317536 Etot = Ekin + EHart + Exc + Eec Etot = -8840.2208685082824 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.47694778865209 l mu 0 1 -0.13671206801439 l mu 0 2 0.10584980193252 l mu 0 3 0.44402959807584 l mu 0 4 0.91759336257570 l mu 1 0 -0.85229357241770 l mu 1 1 -0.03792539582176 l mu 1 2 0.19396533421663 l mu 1 3 0.55754860279417 l mu 1 4 1.05091404674938 l mu 2 0 -0.11141312598661 l mu 2 1 0.10247599835042 l mu 2 2 0.38026494345022 l mu 2 3 0.78517612206945 l mu 2 4 1.30732858239548 l mu 3 0 -0.17991932378852 l mu 3 1 0.14496077281980 l mu 3 2 0.38486203308302 l mu 3 3 0.73438926045794 l mu 3 4 1.19949274348130 l mu 4 0 0.25795676102317 l mu 4 1 0.56123110766332 l mu 4 2 0.95896294876857 l mu 4 3 1.45081614730042 l mu 4 4 2.04448997161050 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5