*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ce7.0 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 2.197 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 7.00000 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 -1469.7499714495298 n= 2 l= 0 -235.6427628407293 n= 2 l= 1 -212.0989713853444 n= 3 l= 0 -50.6798851754263 n= 3 l= 1 -43.1437919308974 n= 3 l= 2 -31.9024048509355 n= 4 l= 0 -10.1785988579026 n= 4 l= 1 -7.7033977538477 n= 4 l= 2 -4.0072861954325 n= 4 l= 3 -0.1339890765702 n= 5 l= 0 -1.4251433052179 n= 5 l= 1 -0.8030037745609 n= 5 l= 2 -0.0652581085208 n= 6 l= 0 -0.0786916286071 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5477.3012532314997 Ekin = 9348.1669617586995 EHart = 3428.9444457948339 Exc = -202.9596231277913 Eec = -21414.0972648257048 Etot = Ekin + EHart + Exc + Eec Etot = -8839.9454803999633 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.42323490162196 l mu 0 1 -0.07972364404505 l mu 0 2 0.43638762686920 l mu 0 3 1.24025253553942 l mu 0 4 2.30417594402132 l mu 1 0 -0.80023489717082 l mu 1 1 0.05536235121730 l mu 1 2 0.61175944675893 l mu 1 3 1.45228023640401 l mu 1 4 2.53679310086714 l mu 2 0 -0.06392944128564 l mu 2 1 0.32020494203145 l mu 2 2 0.96138278754474 l mu 2 3 1.84660302399128 l mu 2 4 2.94479391868637 l mu 3 0 -0.12572562807855 l mu 3 1 0.31959611963767 l mu 3 2 0.84049166363389 l mu 3 3 1.60854121660010 l mu 3 4 2.64391273605592 l mu 4 0 0.53622587968651 l mu 4 1 1.15502011596486 l mu 4 2 1.96018128430748 l mu 4 3 2.99082994812888 l mu 4 4 4.26659841879735 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5