*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 27 max.ocupied.N 4 total.electron 27.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.30000 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 0.05000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 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 -272.4467127189151 -272.4467127189151 n= 2 l= 0 -32.8727897546567 -32.8727897546567 n= 2 l= 1 -28.0070606490872 -28.5232269818578 n= 3 l= 0 -3.7017526472672 -3.7017526472672 n= 3 l= 1 -2.3560625054866 -2.4214179828881 n= 3 l= 2 -0.3166337964854 -0.3240070198694 n= 4 l= 0 -0.2103651051463 -0.2103651051463 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -804.6287876671713 Ekin = 1387.9799129809564 EHart = 591.9023730454084 Exc = -48.7109952985558 Eec = -3315.3206973349043 Etot = Ekin + EHart + Exc + Eec Etot = -1384.1494066070952 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 517.7205086705 517.7205086705 L=0, dif of log deris for semi local = 297.3127923288 297.3127923288 L=1, dif of log deris for all electrons = 2164.5808560470 3895.4243533326 L=1, dif of log deris for semi local = 532.0718210926 1443.8535945787 L=2, dif of log deris for all electrons = 6139.0168324043 6124.0747486584 L=2, dif of log deris for semi local = 2.0332328665 2.2556303016 L=3, dif of log deris for all electrons = 0.0004522479 0.0005094390 L=3, dif of log deris for semi local = 0.0045408124 0.0045203837 *********************************************************** ** Core electron densities for PCC ** ***********************************************************