*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sc5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 21 max.ocupied.N 4 total.electron 21.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 10000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 7 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.60000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-458.2771037942809 (Hartree) NormRD= 0.9841193007485 SCF= 2 Eeigen=-457.7615313019089 (Hartree) NormRD= 0.8896690719156 SCF= 3 Eeigen=-457.6661025129854 (Hartree) NormRD= 0.8695947977823 SCF= 4 Eeigen=-455.5480109968366 (Hartree) NormRD= 0.2246998656416 SCF= 5 Eeigen=-453.2163431861478 (Hartree) NormRD= 0.0939007135054 SCF= 6 Eeigen=-451.8126199586109 (Hartree) NormRD= 0.0012029219628 SCF= 7 Eeigen=-452.0492724584323 (Hartree) NormRD= 0.0000986008789 SCF= 8 Eeigen=-451.8771569323355 (Hartree) NormRD= 0.0000163510914 SCF= 9 Eeigen=-451.9631914516738 (Hartree) NormRD= 0.0000046533326 SCF= 10 Eeigen=-451.9156343132286 (Hartree) NormRD= 0.0000013299213 SCF= 11 Eeigen=-451.9411985799483 (Hartree) NormRD= 0.0000003909151 SCF= 12 Eeigen=-451.9273363712837 (Hartree) NormRD= 0.0000001297974 SCF= 13 Eeigen=-451.9352498525360 (Hartree) NormRD= 0.0000000404108 SCF= 14 Eeigen=-451.9307934173449 (Hartree) NormRD= 0.0000000118406 SCF= 15 Eeigen=-451.9332157679739 (Hartree) NormRD= 0.0000000039418 SCF= 16 Eeigen=-451.9318124080694 (Hartree) NormRD= 0.0000000011862 SCF= 17 Eeigen=-451.9325786192226 (Hartree) NormRD= 0.0000000003487 SCF= 18 Eeigen=-451.9321648054617 (Hartree) NormRD= 0.0000000003826 SCF= 19 Eeigen=-451.9321966416649 (Hartree) NormRD= 0.0000000001797 SCF= 20 Eeigen=-451.9322006589981 (Hartree) NormRD= 0.0000000001394 SCF= 21 Eeigen=-451.9322011591969 (Hartree) NormRD= 0.0000000001335 SCF= 22 Eeigen=-451.9322012247352 (Hartree) NormRD= 0.0000000001327 SCF= 23 Eeigen=-451.9322012490441 (Hartree) NormRD= 0.0000000001324 SCF= 24 Eeigen=-451.9322012732726 (Hartree) NormRD= 0.0000000001321 SCF= 25 Eeigen=-451.9322012974422 (Hartree) NormRD= 0.0000000001318 SCF= 26 Eeigen=-451.9322013214958 (Hartree) NormRD= 0.0000000001315 SCF= 27 Eeigen=-451.9322013454985 (Hartree) NormRD= 0.0000000001312 SCF= 28 Eeigen=-451.9322013694143 (Hartree) NormRD= 0.0000000001309 SCF= 29 Eeigen=-451.9322013932601 (Hartree) NormRD= 0.0000000001306 SCF= 30 Eeigen=-451.9322014170356 (Hartree) NormRD= 0.0000000001303 SCF= 31 Eeigen=-451.9322014407241 (Hartree) NormRD= 0.0000000001300 SCF= 32 Eeigen=-451.9322014643471 (Hartree) NormRD= 0.0000000001297 SCF= 33 Eeigen=-451.9322014878839 (Hartree) NormRD= 0.0000000001294 SCF= 34 Eeigen=-451.9322015113545 (Hartree) NormRD= 0.0000000001292 SCF= 35 Eeigen=-451.9322015347468 (Hartree) NormRD= 0.0000000001289 SCF= 36 Eeigen=-451.9322015580589 (Hartree) NormRD= 0.0000000001286 SCF= 37 Eeigen=-451.9322015813016 (Hartree) NormRD= 0.0000000001283 SCF= 38 Eeigen=-451.9322016044725 (Hartree) NormRD= 0.0000000001280 SCF= 39 Eeigen=-451.9322016275626 (Hartree) NormRD= 0.0000000001277 SCF= 40 Eeigen=-451.9322016505720 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -160.9741414406068 n= 2 l= 0 -17.2588395937006 n= 2 l= 1 -14.1445714310414 n= 3 l= 0 -1.8930653518083 n= 3 l= 1 -1.1226832652119 n= 3 l= 2 -0.0168965013846 n= 4 l= 0 -0.0298420997180 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -451.9322016505720 Ekin = 767.1162023438275 EHart = 322.5135621470441 Exc = -37.2382548155340 Eec = -1814.8116321166608 Etot = Ekin + EHart + Exc + Eec Etot = -762.4201224413232 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.89151616323396 l mu 0 1 -0.03214080445158 l mu 0 2 0.76439072519405 l mu 0 3 2.00869793533326 l mu 0 4 3.64030798261831 l mu 1 0 -1.12065733462661 l mu 1 1 0.13728453365714 l mu 1 2 0.97171285202495 l mu 1 3 2.24293132330471 l mu 1 4 3.90598455107098 l mu 2 0 -0.01501945476291 l mu 2 1 0.47208916249772 l mu 2 2 1.39108515335186 l mu 2 3 2.74555069177878 l mu 2 4 4.52743065932326 l mu 3 0 0.59809547017697 l mu 3 1 1.44754216432927 l mu 3 2 2.61510184560374 l mu 3 3 4.14391561215579 l mu 3 4 6.06178271405839 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5