*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni_CA 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 -7.500 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 7.00000 <<< 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 -300.9925772597436 -300.9925772597436 n= 2 l= 0 -35.9918988654347 -35.9918988654347 n= 2 l= 1 -30.8030660150659 -31.4440776005912 n= 3 l= 0 -4.0566699420238 -4.0566699420238 n= 3 l= 1 -2.6011127092677 -2.6829734160404 n= 3 l= 2 -0.3256383031060 -0.3344106751989 n= 4 l= 0 -0.2163967305663 -0.2163967305663 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -887.7489707316520 Ekin = 1541.2227246070922 EHart = 651.7288563641731 Exc = -60.8413272470076 Eec = -3651.8717536724139 Etot = Ekin + EHart + Exc + Eec Etot = -1519.7614999481561 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 526.3137477655 526.3137477655 L=0, dif of log deris for semi local = 492.8369818418 492.8369818418 L=1, dif of log deris for all electrons = 4187.9541815917 359551.4574272910 L=1, dif of log deris for semi local = 463.7494019300 369508.8845982170 L=2, dif of log deris for all electrons = 2549.9838283995 2584.0940071656 L=2, dif of log deris for semi local = 2.8175168212 3.5599547109 L=3, dif of log deris for all electrons = 0.0005153839 0.0005611863 L=3, dif of log deris for semi local = 0.0033992668 0.0033809425 *********************************************************** ** Core electron densities for PCC ** ***********************************************************