*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name P_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 15 max.ocupied.N 3 total.electron 15.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.70000 local.origin.ratio 3.50000 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 0.15000 pcc.ratio.origin 5.00000 <<< 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 300 matching.point.ratio 0.72000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -76.3093362165722 -76.3093362165722 n= 2 l= 0 -6.3660035051183 -6.3660035051183 n= 2 l= 1 -4.5654728347986 -4.5991331091114 n= 3 l= 0 -0.5154193639814 -0.5154193639814 n= 3 l= 1 -0.2060830126989 -0.2081198667748 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -194.4966403222844 Ekin = 341.3611601788414 EHart = 153.5827260991577 Exc = -21.8614527947599 Eec = -814.1306473904089 Etot = Ekin + EHart + Exc + Eec Etot = -341.0482139071696 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 7.8956233343 7.8956233343 L=0, dif of log deris for semi local = 0.2460870584 0.2460870584 L=1, dif of log deris for all electrons = 5.9211250015 29.2668970698 L=1, dif of log deris for semi local = 0.0063581478 0.0138954520 L=2, dif of log deris for all electrons = 30314.1593539827 31775.1992443357 L=2, dif of log deris for semi local = 122.2495969552 182.2515783628 *********************************************************** ** Core electron densities for PCC ** ***********************************************************