*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name As_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 33 max.ocupied.N 4 total.electron 33.0000 valence.electron 15.0000 <<< 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 0.50000 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 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.04000 pcc.ratio.origin 3.00000 <<< 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 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -429.7311088312420 -429.7311088312420 n= 2 l= 0 -54.5147076941738 -54.5147076941738 n= 2 l= 1 -47.4120205274507 -48.7527809644929 n= 3 l= 0 -6.9505693953734 -6.9505693953734 n= 3 l= 1 -4.8499834169482 -5.0354908881474 n= 3 l= 2 -1.4720582258846 -1.4987441081521 n= 4 l= 0 -0.5378613426210 -0.5378613426210 n= 4 l= 1 -0.1935628473621 -0.2039890661103 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1317.0696614583298 Ekin = 2309.6037012794377 EHart = 970.4359937028075 Exc = -80.7610883381023 Eec = -5460.5588604995228 Etot = Ekin + EHart + Exc + Eec Etot = -2261.2802538553797 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 717.7265216015 717.7265216015 L=0, dif of log deris for semi local = 124.4472818932 124.4472818932 L=1, dif of log deris for all electrons = 136903.2168404096 133591.8806514369 L=1, dif of log deris for semi local = 50.0858387064 22370.8136616543 L=2, dif of log deris for all electrons = 617.4679875936 619.8994303242 L=2, dif of log deris for semi local = 0.2087257323 0.3063988587 L=3, dif of log deris for all electrons = 0.0016359410 0.0016586415 L=3, dif of log deris for semi local = 0.0015902555 0.0015922975 *********************************************************** ** Core electron densities for PCC ** ***********************************************************