*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Al_TM_PCC Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 13 max.ocupied.N 3 total.electron 13.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.200 grid.num 8000 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 2.10000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.31000 pcc.ratio.origin 1.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 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 *************************************************** SCF= 1 Eeigen=-152.3100804801326 (Hartree) NormRD= 11.9109513842829 SCF= 2 Eeigen=-152.2627087922086 (Hartree) NormRD= 11.6377533122937 SCF= 3 Eeigen=-151.0274226314272 (Hartree) NormRD= 10.3437455936312 SCF= 4 Eeigen=-140.7818139097724 (Hartree) NormRD= 2.5215322643747 SCF= 5 Eeigen=-135.5988813361292 (Hartree) NormRD= 0.3931984133278 SCF= 6 Eeigen=-134.5319867795753 (Hartree) NormRD= 0.0481727728210 SCF= 7 Eeigen=-134.4192521331457 (Hartree) NormRD= 0.0036456629397 SCF= 8 Eeigen=-134.3692965059288 (Hartree) NormRD= 0.0001654260035 SCF= 9 Eeigen=-134.3635001851912 (Hartree) NormRD= 0.0000054420583 SCF= 10 Eeigen=-134.3606488473996 (Hartree) NormRD= 0.0000001607706 SCF= 11 Eeigen=-134.3608871623782 (Hartree) NormRD= 0.0000000057855 SCF= 12 Eeigen=-134.3607022461860 (Hartree) NormRD= 0.0000000001968 SCF= 13 Eeigen=-134.3607269978001 (Hartree) NormRD= 0.0000000000108 SCF= 14 Eeigen=-134.3607220933980 (Hartree) NormRD= 0.0000000000067 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -55.2015961596787 n= 2 l= 0 -3.9403460397083 n= 2 l= 1 -2.5662701348836 n= 3 l= 0 -0.2878511562237 n= 3 l= 1 -0.1035145728752 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -134.3607220933980 Ekin = 240.4271890383073 EHart = 112.7698981564621 Exc = -17.4500373051142 Eec = -577.2762391193636 Etot = Ekin + EHart + Exc + Eec Etot = -241.5291892297084 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 27.9267109013 L=0, dif of log deris for semi local = 15.2593442872 L=1, dif of log deris for all electrons = 17.1787663729 L=1, dif of log deris for semi local = 0.1593356562 *********************************************************** ** Core electron densities for PCC ** ***********************************************************