*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pr7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 59 max.ocupied.N 6 total.electron 59.0000 valence.electron 13.0000 <<< 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 1.60000 local.origin.ratio 4.30000 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 -1531.0415205391032 n= 2 l= 0 -246.4714476999624 n= 2 l= 1 -221.0745965540030 n= 3 l= 0 -53.1056529785108 n= 3 l= 1 -45.0938086388041 n= 3 l= 2 -33.4438047094940 n= 4 l= 0 -10.4826481083332 n= 4 l= 1 -7.8628812347992 n= 4 l= 2 -4.0116041930266 n= 4 l= 3 0.0179887809821 n= 5 l= 0 -1.3734058608168 n= 5 l= 1 -0.7404190367545 n= 6 l= 0 -0.0654121702938 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5708.2105301824658 Ekin = 9815.7753063393648 EHart = 3588.8238893780094 Exc = -209.5407832003904 Eec = -22423.6330021537942 Etot = Ekin + EHart + Exc + Eec Etot = -9228.5745896368098 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.37136014708471 l mu 0 1 -0.06599414745656 l mu 0 2 0.44794347089884 l mu 0 3 1.25145440864896 l mu 0 4 2.31574097236715 l mu 1 0 -0.73829677391236 l mu 1 1 0.06831451946545 l mu 1 2 0.62827334341885 l mu 1 3 1.47270128842329 l mu 1 4 2.56750426162860 l mu 2 0 -0.02392347015164 l mu 2 1 0.34336775374339 l mu 2 2 0.98792675174167 l mu 2 3 1.88519811992156 l mu 2 4 3.01446787087125 l mu 3 0 0.02670621115259 l mu 3 1 0.33718500798990 l mu 3 2 0.87500274863107 l mu 3 3 1.65877691158270 l mu 3 4 2.71247759963965 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5