*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ca7.0 Log.print OFF <<< Calculation type >>> eq.type sch 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 2.197 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 2.00000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.20000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.18000 pcc.ratio.origin 3.00000 <<< 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 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-401.4149169511757 (Hartree) NormRD= 0.0268222618702 SCF= 2 Eeigen=-400.9875132224502 (Hartree) NormRD= 0.0184654452612 SCF= 3 Eeigen=-400.9814840540686 (Hartree) NormRD= 0.0183447021481 SCF= 4 Eeigen=-400.0638752645135 (Hartree) NormRD= 0.0046715978476 SCF= 5 Eeigen=-399.7368228819553 (Hartree) NormRD= 0.0004919547632 SCF= 6 Eeigen=-399.6457523500055 (Hartree) NormRD= 0.0000317162224 SCF= 7 Eeigen=-399.6116451837605 (Hartree) NormRD= 0.0000012084093 SCF= 8 Eeigen=-399.6098642045596 (Hartree) NormRD= 0.0000000518635 SCF= 9 Eeigen=-399.6073644528587 (Hartree) NormRD= 0.0000000031726 SCF= 10 Eeigen=-399.6082114874645 (Hartree) NormRD= 0.0000000008879 SCF= 11 Eeigen=-399.6075668541064 (Hartree) NormRD= 0.0000000002339 SCF= 12 Eeigen=-399.6078624644267 (Hartree) NormRD= 0.0000000000303 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -143.9031263690180 n= 2 l= 0 -14.9412985725258 n= 2 l= 1 -12.1781612778848 n= 3 l= 0 -1.5996270780221 n= 3 l= 1 -0.9311396576820 n= 3 l= 2 -0.0014007602373 n= 4 l= 0 -0.0807599076190 n= 4 l= 1 0.0350149516874 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -399.6078624644267 Ekin = 673.8268232456178 EHart = 287.5548232039781 Exc = -34.2627606524654 Eec = -1603.2225706922952 Etot = Ekin + EHart + Exc + Eec Etot = -676.1036848951647 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.59875583271363 l mu 0 1 -0.11199889018154 l mu 0 2 0.31415408380993 l mu 0 3 0.97744008984715 l mu 0 4 1.88162450513067 l mu 1 0 -0.92846297416647 l mu 1 1 0.03777625677944 l mu 1 2 0.52350363657746 l mu 1 3 1.28086217097971 l mu 1 4 2.28389003062277 l mu 2 0 -0.00009258459331 l mu 2 1 0.27436447316750 l mu 2 2 0.82509163228757 l mu 2 3 1.64115361431746 l mu 2 4 2.71931421229146 l mu 3 0 0.35052472258808 l mu 3 1 0.87884242957618 l mu 3 2 1.59300393478296 l mu 3 3 2.52088228325131 l mu 3 4 3.68513970727719 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5