*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 23 max.ocupied.N 4 total.electron 23.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 6000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 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 1.40000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 70 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 8.00000 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 -196.6363390169918 -196.6363390169918 n= 2 l= 0 -22.1419218880904 -22.1419218880904 n= 2 l= 1 -18.4508819255012 -18.7112921219611 n= 3 l= 0 -2.6161133507295 -2.6161133507295 n= 3 l= 1 -1.6654316321084 -1.6964618351353 n= 3 l= 2 -0.2403630547248 -0.2428156249532 n= 4 l= 0 -0.2094917626356 -0.2094917626356 n= 4 l= 1 -0.0812109473411 -0.0826329645525 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -565.3771327938409 Ekin = 954.6645418982408 EHart = 396.6479215302497 Exc = -43.1615572188750 Eec = -2256.2185784744697 Etot = Ekin + EHart + Exc + Eec Etot = -948.0676722648542 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 16.2599307554 16.2599307554 L=0, dif of log deris for semi local = 369.6314419118 369.6314419118 L=1, dif of log deris for all electrons = 75.8402445504 24.4275391754 L=1, dif of log deris for semi local = 0.1712612257 0.2340756513 L=2, dif of log deris for all electrons = 288.6558443732 158.5433140573 L=2, dif of log deris for semi local = 175.7883396241 46.8799904854 *********************************************************** ** Core electron densities for PCC ** ***********************************************************