*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni_LDA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 28 max.ocupied.N 4 total.electron 28.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 1.40000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 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 -300.7656967493826 -300.7656967493826 n= 2 l= 0 -36.0298366210222 -36.0298366210222 n= 2 l= 1 -30.8712423410657 -31.5121819555694 n= 3 l= 0 -4.1229729798630 -4.1229729798630 n= 3 l= 1 -2.6714177466342 -2.7531868053099 n= 3 l= 2 -0.3947163132147 -0.4035454188369 n= 4 l= 0 -0.2607802429477 -0.2607802429477 n= 4 l= 1 -0.0828885815568 -0.0854387012815 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -888.7990900588462 Ekin = 1538.1704989754062 EHart = 649.7368013330685 Exc = -60.7618915207734 Eec = -3645.9897929599006 Etot = Ekin + EHart + Exc + Eec Etot = -1518.8443841721992 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 13.0841952387 13.0841952387 L=0, dif of log deris for semi local = 1.4420266082 1.4420266082 L=1, dif of log deris for all electrons = 0.0011895584 0.0306557563 L=1, dif of log deris for semi local = 0.0092130595 0.0093665736 L=2, dif of log deris for all electrons = 0.1735411190 1.7061555082 L=2, dif of log deris for semi local = 3.4096402401 2.2226883071 *********************************************************** ** Core electron densities for PCC ** ***********************************************************