*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ca6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 20 max.ocupied.N 4 total.electron 20.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 9000 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 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.70000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 6.00000 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=-404.2888131480931 (Hartree) NormRD= 0.8824987468444 SCF= 2 Eeigen=-403.8528739009110 (Hartree) NormRD= 0.7998048079473 SCF= 3 Eeigen=-403.8246468819888 (Hartree) NormRD= 0.7821685098812 SCF= 4 Eeigen=-402.5591573136439 (Hartree) NormRD= 0.1938889435334 SCF= 5 Eeigen=-401.8820461627810 (Hartree) NormRD= 0.0221255855623 SCF= 6 Eeigen=-401.6672857957908 (Hartree) NormRD= 0.0014633371710 SCF= 7 Eeigen=-401.6065109603624 (Hartree) NormRD= 0.0000624441596 SCF= 8 Eeigen=-401.5957819941132 (Hartree) NormRD= 0.0000021784377 SCF= 9 Eeigen=-401.5934201791198 (Hartree) NormRD= 0.0000000757005 SCF= 10 Eeigen=-401.5931831262283 (Hartree) NormRD= 0.0000000027552 SCF= 11 Eeigen=-401.5930722249778 (Hartree) NormRD= 0.0000000000950 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -144.5991534423745 n= 2 l= 0 -15.0883516044321 n= 2 l= 1 -12.2061579519715 n= 3 l= 0 -1.6276231019163 n= 3 l= 1 -0.9408236506269 n= 4 l= 0 -0.0404631559709 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -401.5930722249778 Ekin = 682.3358170297123 EHart = 288.4058882404399 Exc = -34.4172340180209 Eec = -1615.2144085461832 Etot = Ekin + EHart + Exc + Eec Etot = -678.8899372940518 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.62619128722272 l mu 0 1 -0.04234660198702 l mu 0 2 0.62045217998722 l mu 0 3 1.65501625098723 l mu 0 4 3.01449573277425 l mu 1 0 -0.93835666986216 l mu 1 1 0.10516655708401 l mu 1 2 0.80674868011955 l mu 1 3 1.87637661983885 l mu 1 4 3.28061104749323 l mu 2 0 0.01116523276617 l mu 2 1 0.40284597723612 l mu 2 2 1.16362816316004 l mu 2 3 2.27718290788608 l mu 2 4 3.74573177239825 l mu 3 0 0.49117092658819 l mu 3 1 1.20710965044232 l mu 3 2 2.18894057270885 l mu 3 3 3.47292937228911 l mu 3 4 5.07704460780786 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5