*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ca_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS 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 3.200 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 5.00000 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 *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -144.6761705602265 -144.6761705602265 n= 2 l= 0 -15.1819606959803 -15.1819606959803 n= 2 l= 1 -12.2528653129154 -12.3880343914892 n= 3 l= 0 -1.7202360962034 -1.7202360962034 n= 3 l= 1 -1.0272606554557 -1.0416014591096 n= 4 l= 0 -0.1426488711970 -0.1426488711970 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -403.5713179041243 Ekin = 682.5543126712330 EHart = 286.7402132669378 Exc = -34.3477364951257 Eec = -1614.1690053062671 Etot = Ekin + EHart + Exc + Eec Etot = -679.2222158632220 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 879.6015610165 879.6015610165 L=0, dif of log deris for semi local = 1985.7544867522 1985.7544867522 L=1, dif of log deris for all electrons = 3.7347745095 10.0276803889 L=1, dif of log deris for semi local = 0.2491246348 0.1729959447 L=2, dif of log deris for all electrons = 165.7814337894 1446.9552623525 L=2, dif of log deris for semi local = 657.1133479949 77958.5701504767 *********************************************************** ** Core electron densities for PCC ** ***********************************************************