*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ga_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 31 max.ocupied.N 4 total.electron 31.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 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 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.02000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 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 -367.8657760390410 -367.8657760390410 n= 2 l= 0 -46.0787483646241 -46.0787483646241 n= 2 l= 1 -39.6465059449502 -40.6037376003973 n= 3 l= 0 -5.3146230598945 -5.3146230598945 n= 3 l= 1 -3.4963098138222 -3.6243767120694 n= 3 l= 2 -0.7252597004945 -0.7429832295294 n= 4 l= 0 -0.3366824797938 -0.3366824797938 n= 4 l= 1 -0.1049970398572 -0.1091691963783 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1108.7527478686616 Ekin = 1946.9864353766247 EHart = 839.0505447846044 Exc = -60.7608969648553 Eec = -4657.3508073382964 Etot = Ekin + EHart + Exc + Eec Etot = -1932.0747241419224 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1154.3554674306 1154.3554674306 L=0, dif of log deris for semi local = 892.0921287854 892.0921287854 L=1, dif of log deris for all electrons = 17855.3706842765 1442.2886322495 L=1, dif of log deris for semi local = 19356.0588230551 14040.3180371691 L=2, dif of log deris for all electrons = 1658.7471983466 13760.6722040327 L=2, dif of log deris for semi local = 298.1509508193 9731.4290053430 L=3, dif of log deris for all electrons = 0.0001562579 0.0001323814 L=3, dif of log deris for semi local = 0.0001989669 0.0001986575 *********************************************************** ** Core electron densities for PCC ** ***********************************************************